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psi4: Linking C++ and Python

psi4

psi4.DASUM()

Python Library Documentation: built-in function DASUM in module psi4

DASUM(...)

DASUM( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> float :

docstring

C++ signature :

d DASUM(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DAXPY()

Python Library Documentation: built-in function DAXPY in module psi4

DAXPY(...)

DAXPY( (int)arg1, (int)arg2, (float)arg3, (Vector)arg4, (int)arg5, (Vector)arg6, (int)arg7) -> None :

docstring

C++ signature :

void DAXPY(i,m,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DCOPY()

Python Library Documentation: built-in function DCOPY in module psi4

DCOPY(...)

DCOPY( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> None :

docstring

C++ signature :

void DCOPY(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DDOT()

Python Library Documentation: built-in function DDOT in module psi4

DDOT(...)

DDOT( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> float :

docstring

C++ signature :

d DDOT(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DGBMV()

Python Library Documentation: built-in function DGBMV in module psi4

DGBMV(...)

DGBMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (int)arg5, (int)arg6, (float)arg7, (Matrix)arg8, (int)arg9, (Vector)arg10, (int)arg11, (float)arg12, (Vector)arg13, (int)arg14) -> None :

docstring

C++ signature :

void DGBMV(i,c,i,i,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DGEEV()

Python Library Documentation: built-in function DGEEV in module psi4

DGEEV(...)

DGEEV( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (Vector)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12, (Vector)arg13, (int)arg14) -> int :

docstring

C++ signature :

i DGEEV(i,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DGEMM()

Python Library Documentation: built-in function DGEMM in module psi4

DGEMM(...)

DGEMM( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (int)arg6, (float)arg7, (Matrix)arg8, (int)arg9, (Matrix)arg10, (int)arg11, (float)arg12, (Matrix)arg13, (int)arg14) -> None :

docstring

C++ signature :

void DGEMM(i,c,c,i,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DGEMV()

Python Library Documentation: built-in function DGEMV in module psi4

DGEMV(...)

DGEMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (float)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9, (float)arg10, (Vector)arg11, (int)arg12) -> None :

docstring

C++ signature :

void DGEMV(i,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DGER()

Python Library Documentation: built-in function DGER in module psi4

DGER(...)

DGER( (int)arg1, (int)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Vector)arg7, (int)arg8, (Matrix)arg9, (int)arg10) -> None :

docstring

C++ signature :

void DGER(i,i,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DGETRF()

Python Library Documentation: built-in function DGETRF in module psi4

DGETRF(...)

DGETRF( (int)arg1, (int)arg2, (int)arg3, (Matrix)arg4, (int)arg5, (IntVector)arg6) -> int :

docstring

C++ signature :

i DGETRF(i,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE)
psi4.DGETRI()

Python Library Documentation: built-in function DGETRI in module psi4

DGETRI(...)

DGETRI( (int)arg1, (int)arg2, (Matrix)arg3, (int)arg4, (IntVector)arg5, (Vector)arg6, (int)arg7) -> int :

docstring

C++ signature :

i DGETRI(i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DGETRS()

Python Library Documentation: built-in function DGETRS in module psi4

DGETRS(...)

DGETRS( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (IntVector)arg7, (Matrix)arg8, (int)arg9) -> int :

docstring

C++ signature :

i DGETRS(i,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DNRM2()

Python Library Documentation: built-in function DNRM2 in module psi4

DNRM2(...)

DNRM2( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> float :

docstring

C++ signature :

d DNRM2(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DPOTRF()

Python Library Documentation: built-in function DPOTRF in module psi4

DPOTRF(...)

DPOTRF( (int)arg1, (str)arg2, (int)arg3, (Matrix)arg4, (int)arg5) -> int :

docstring

C++ signature :

i DPOTRF(i,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DPOTRI()

Python Library Documentation: built-in function DPOTRI in module psi4

DPOTRI(...)

DPOTRI( (int)arg1, (str)arg2, (int)arg3, (Matrix)arg4, (int)arg5) -> int :

docstring

C++ signature :

i DPOTRI(i,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DPOTRS()

Python Library Documentation: built-in function DPOTRS in module psi4

DPOTRS(...)

DPOTRS( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Matrix)arg7, (int)arg8) -> int :

docstring

C++ signature :

i DPOTRS(i,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DROT()

Python Library Documentation: built-in function DROT in module psi4

DROT(...)

DROT( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6, (float)arg7, (float)arg8) -> None :

docstring

C++ signature :

void DROT(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,d)
psi4.DSBMV()

Python Library Documentation: built-in function DSBMV in module psi4

DSBMV(...)

DSBMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (float)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9, (float)arg10, (Vector)arg11, (int)arg12) -> None :

docstring

C++ signature :

void DSBMV(i,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DSCAL()

Python Library Documentation: built-in function DSCAL in module psi4

DSCAL(...)

DSCAL( (int)arg1, (int)arg2, (float)arg3, (Vector)arg4, (int)arg5) -> None :

docstring

C++ signature :

void DSCAL(i,m,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DSWAP()

Python Library Documentation: built-in function DSWAP in module psi4

DSWAP(...)

DSWAP( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> None :

docstring

C++ signature :

void DSWAP(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DSYEV()

Python Library Documentation: built-in function DSYEV in module psi4

DSYEV(...)

DSYEV( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (Vector)arg8, (int)arg9) -> int :

docstring

C++ signature :

i DSYEV(i,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DSYMM()

Python Library Documentation: built-in function DSYMM in module psi4

DSYMM(...)

DSYMM( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (Matrix)arg9, (int)arg10, (float)arg11, (Matrix)arg12, (int)arg13) -> None :

docstring

C++ signature :

void DSYMM(i,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DSYMV()

Python Library Documentation: built-in function DSYMV in module psi4

DSYMV(...)

DSYMV( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (int)arg8, (float)arg9, (Vector)arg10, (int)arg11) -> None :

docstring

C++ signature :

void DSYMV(i,c,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DSYR()

Python Library Documentation: built-in function DSYR in module psi4

DSYR(...)

DSYR( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Matrix)arg7, (int)arg8) -> None :

docstring

C++ signature :

void DSYR(i,c,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DSYR2()

Python Library Documentation: built-in function DSYR2 in module psi4

DSYR2(...)

DSYR2( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Vector)arg7, (int)arg8, (Matrix)arg9, (int)arg10) -> None :

docstring

C++ signature :

void DSYR2(i,c,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DSYR2K()

Python Library Documentation: built-in function DSYR2K in module psi4

DSYR2K(...)

DSYR2K( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (Matrix)arg9, (int)arg10, (float)arg11, (Matrix)arg12, (int)arg13) -> None :

docstring

C++ signature :

void DSYR2K(i,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DSYRK()

Python Library Documentation: built-in function DSYRK in module psi4

DSYRK(...)

DSYRK( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (float)arg9, (Matrix)arg10, (int)arg11) -> None :

docstring

C++ signature :

void DSYRK(i,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DSYSV()

Python Library Documentation: built-in function DSYSV in module psi4

DSYSV(...)

DSYSV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (IntVector)arg7, (Matrix)arg8, (int)arg9, (Vector)arg10, (int)arg11) -> int :

docstring

C++ signature :

i DSYSV(i,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DTBMV()

Python Library Documentation: built-in function DTBMV in module psi4

DTBMV(...)

DTBMV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (int)arg6, (Matrix)arg7, (int)arg8, (Vector)arg9, (int)arg10) -> None :

docstring

C++ signature :

void DTBMV(i,c,c,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DTBSV()

Python Library Documentation: built-in function DTBSV in module psi4

DTBSV(...)

DTBSV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (int)arg6, (Matrix)arg7, (int)arg8, (Vector)arg9, (int)arg10) -> None :

docstring

C++ signature :

void DTBSV(i,c,c,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DTRMM()

Python Library Documentation: built-in function DTRMM in module psi4

DTRMM(...)

DTRMM( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (str)arg5, (int)arg6, (int)arg7, (float)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12) -> None :

docstring

C++ signature :

void DTRMM(i,c,c,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DTRMV()

Python Library Documentation: built-in function DTRMV in module psi4

DTRMV(...)

DTRMV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9) -> None :

docstring

C++ signature :

void DTRMV(i,c,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.DTRSM()

Python Library Documentation: built-in function DTRSM in module psi4

DTRSM(...)

DTRSM( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (str)arg5, (int)arg6, (int)arg7, (float)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12) -> None :

docstring

C++ signature :

void DTRSM(i,c,c,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.DTRSV()

Python Library Documentation: built-in function DTRSV in module psi4

DTRSV(...)

DTRSV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9) -> None :

docstring

C++ signature :

void DTRSV(i,c,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.IDAMAX()

Python Library Documentation: built-in function IDAMAX in module psi4

IDAMAX(...)

IDAMAX( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> int :

docstring

C++ signature :

m IDAMAX(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i)
psi4.adc()

Python Library Documentation: built-in function adc in module psi4

adc(...)

adc( (Wavefunction)arg1) -> Wavefunction :

Runs the ADC propagator code, for excited states.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE adc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.atomic_displacements()

Python Library Documentation: built-in function atomic_displacements in module psi4

atomic_displacements(...)

atomic_displacements( (Molecule)arg1) -> matrix_vector :

Returns list of displacements generated by displacing each atom in the +/- x, y, z directions

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE atomic_displacements(N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.be_quiet()

Python Library Documentation: built-in function be_quiet in module psi4

be_quiet(...)

be_quiet() -> None :

Redirects output to /dev/null. To switch back to regular output mode, use reopen_outfile()

C++ signature :

void be_quiet()
psi4.benchmark_blas1()

Python Library Documentation: built-in function benchmark_blas1 in module psi4

benchmark_blas1(...)

benchmark_blas1( (int)arg1, (float)arg2) -> None :

docstring

C++ signature :

void benchmark_blas1(i,d)
psi4.benchmark_blas2()

Python Library Documentation: built-in function benchmark_blas2 in module psi4

benchmark_blas2(...)

benchmark_blas2( (int)arg1, (float)arg2) -> None :

docstring

C++ signature :

void benchmark_blas2(i,d)
psi4.benchmark_blas3()

Python Library Documentation: built-in function benchmark_blas3 in module psi4

benchmark_blas3(...)

benchmark_blas3( (int)arg1, (float)arg2, (int)arg3) -> None :

docstring

C++ signature :

void benchmark_blas3(i,d,i)
psi4.benchmark_disk()

Python Library Documentation: built-in function benchmark_disk in module psi4

benchmark_disk(...)

benchmark_disk( (int)arg1, (float)arg2) -> None :

docstring

C++ signature :

void benchmark_disk(i,d)
psi4.benchmark_integrals()

Python Library Documentation: built-in function benchmark_integrals in module psi4

benchmark_integrals(...)

benchmark_integrals( (int)arg1, (float)arg2) -> None :

docstring

C++ signature :

void benchmark_integrals(i,d)
psi4.benchmark_math()

Python Library Documentation: built-in function benchmark_math in module psi4

benchmark_math(...)

benchmark_math( (float)arg1) -> None :

docstring

C++ signature :

void benchmark_math(d)
psi4.ccdensity()

Python Library Documentation: built-in function ccdensity in module psi4

ccdensity(...)

ccdensity( (Wavefunction)arg1) -> float :

Runs the code to compute coupled cluster density matrices.

C++ signature :

d ccdensity(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.ccenergy()

Python Library Documentation: built-in function ccenergy in module psi4

ccenergy(...)

ccenergy( (Wavefunction)arg1) -> Wavefunction :

Runs the coupled cluster energy code.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE ccenergy(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.cceom()

Python Library Documentation: built-in function cceom in module psi4

cceom(...)

cceom( (Wavefunction)arg1) -> float :

Runs the equation of motion coupled cluster code, for excited states.

C++ signature :

d cceom(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.cchbar()

Python Library Documentation: built-in function cchbar in module psi4

cchbar(...)

cchbar( (Wavefunction)arg1) -> None :

Runs the code to generate the similarity transformed Hamiltonian.

C++ signature :

void cchbar(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.cclambda()

Python Library Documentation: built-in function cclambda in module psi4

cclambda(...)

cclambda( (Wavefunction)arg1) -> Wavefunction :

Runs the coupled cluster lambda equations code.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE cclambda(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.ccresponse()

Python Library Documentation: built-in function ccresponse in module psi4

ccresponse(...)

ccresponse( (Wavefunction)arg1) -> float :

Runs the coupled cluster response theory code.

C++ signature :

d ccresponse(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.ccsort()

Python Library Documentation: built-in function ccsort in module psi4

ccsort(...)

ccsort() -> float :

Runs CCSORT, which reorders integrals for use in the coupled cluster codes.

C++ signature :

d ccsort()
psi4.cctransort()

Python Library Documentation: built-in function cctransort in module psi4

cctransort(...)

cctransort( (Wavefunction)arg1) -> None :

Runs CCTRANSORT, which transforms and reorders integrals for use in the coupled cluster codes.

C++ signature :

void cctransort(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.cctriples()

Python Library Documentation: built-in function cctriples in module psi4

cctriples(...)

cctriples( (Wavefunction)arg1) -> float :

Runs the coupled cluster (T) energy code.

C++ signature :

d cctriples(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.clean()

Python Library Documentation: built-in function clean in module psi4

clean(...)

clean() -> None :

Function to remove scratch files. Call between independent jobs.

C++ signature :

void clean()
psi4.clean_variables()

Python Library Documentation: built-in function clean_variables in module psi4

clean_variables(...)

clean_variables() -> None :

Empties all PSI variables that have set internally.

C++ signature :

void clean_variables()
psi4.close_outfile()

Python Library Documentation: built-in function close_outfile in module psi4

close_outfile(...)

close_outfile() -> None :

Closes the output file.

C++ signature :

void close_outfile()
psi4.compute_shell()

Python Library Documentation: built-in function compute_shell in module psi4

compute_shell(...)

compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :

docstring

C++ signature :

m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
psi4.dcft()

Python Library Documentation: built-in function dcft in module psi4

dcft(...)

dcft( (Wavefunction)arg1) -> Wavefunction :

Runs the density cumulant functional theory code.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE dcft(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.detci()

Python Library Documentation: built-in function detci in module psi4

detci(...)

detci( (Wavefunction)arg1) -> Wavefunction :

Runs the determinant-based configuration interaction code.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE detci(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.dfmp2()

Python Library Documentation: built-in function dfmp2 in module psi4

dfmp2(...)

dfmp2( (Wavefunction)arg1) -> Wavefunction :

Runs the DF-MP2 code.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE dfmp2(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.dfocc()

Python Library Documentation: built-in function dfocc in module psi4

dfocc(...)

dfocc( (Wavefunction)arg1) -> Wavefunction :

Runs the density-fitted orbital optimized CC codes.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE dfocc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.displace_atom()

Python Library Documentation: built-in function displace_atom in module psi4

displace_atom(...)

displace_atom( (Matrix)arg1, (int)arg2, (int)arg3, (int)arg4, (float)arg5) -> Matrix :

Displaces one coordinate of single atom.

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE displace_atom(N5boost10shared_ptrIN3psi6MatrixEEE,i,i,i,d)
psi4.dmrg()

Python Library Documentation: built-in function dmrg in module psi4

dmrg(...)

dmrg( (Wavefunction)arg1) -> Wavefunction :

Runs the DMRG code.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE dmrg(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.efp_init()

Python Library Documentation: built-in function efp_init in module psi4

efp_init(...)

efp_init() -> EFP :

Initializes the EFP library and returns an EFP object.

C++ signature :

N5boost10shared_ptrIN3psi3efp3EFPEEE efp_init()
psi4.efp_set_options()

Python Library Documentation: built-in function efp_set_options in module psi4

efp_set_options(...)

efp_set_options() -> None :

Set EFP options from environment options object.

C++ signature :

void efp_set_options()
psi4.fd_1_0()

Python Library Documentation: built-in function fd_1_0 in module psi4

fd_1_0(...)

fd_1_0( (Molecule)arg1, (list)arg2) -> Matrix :

Performs a finite difference gradient computation, from energy points.

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE fd_1_0(N5boost10shared_ptrIN3psi8MoleculeEEE,N5boost6python4listE)
psi4.fd_freq_0()

Python Library Documentation: built-in function fd_freq_0 in module psi4

fd_freq_0(...)

fd_freq_0( (Molecule)arg1, (list)arg2, (int)arg3) -> Matrix :

Performs a finite difference frequency computation, from energy points, for a given irrep.

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE fd_freq_0(N5boost10shared_ptrIN3psi8MoleculeEEE,N5boost6python4listE,i)
psi4.fd_freq_1()

Python Library Documentation: built-in function fd_freq_1 in module psi4

fd_freq_1(...)

fd_freq_1( (Molecule)arg1, (list)arg2, (int)arg3) -> Matrix :

Performs a finite difference frequency computation, from gradients, for a given irrep.

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE fd_freq_1(N5boost10shared_ptrIN3psi8MoleculeEEE,N5boost6python4listE,i)
psi4.fd_geoms_1_0()

Python Library Documentation: built-in function fd_geoms_1_0 in module psi4

fd_geoms_1_0(...)

fd_geoms_1_0( (Molecule)arg1) -> matrix_vector :

Gets list of displacements needed for a finite difference gradient computation, from energy points.

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE fd_geoms_1_0(N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.fd_geoms_freq_0()

Python Library Documentation: built-in function fd_geoms_freq_0 in module psi4

fd_geoms_freq_0(...)

fd_geoms_freq_0( (Molecule)arg1, (int)arg2) -> matrix_vector :

Gets list of displacements needed for a finite difference frequency computation, from energy points, for a given irrep.

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE fd_geoms_freq_0(N5boost10shared_ptrIN3psi8MoleculeEEE,i)
psi4.fd_geoms_freq_1()

Python Library Documentation: built-in function fd_geoms_freq_1 in module psi4

fd_geoms_freq_1(...)

fd_geoms_freq_1( (Molecule)arg1, (int)arg2) -> matrix_vector :

Gets list of displacements needed fof a finite difference frequency computation, from gradients, for a given irrep

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE fd_geoms_freq_1(N5boost10shared_ptrIN3psi8MoleculeEEE,i)
psi4.fisapt()

Python Library Documentation: built-in function fisapt in module psi4

fisapt(...)

fisapt( (Wavefunction)arg1) -> float :

Runs the functional-group intramolecular symmetry adapted perturbation theory code.

C++ signature :

d fisapt(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.flush_outfile()

Python Library Documentation: built-in function flush_outfile in module psi4

flush_outfile(...)

flush_outfile() -> None :

Flushes the output file.

C++ signature :

void flush_outfile()
psi4.fnocc()

Python Library Documentation: built-in function fnocc in module psi4

fnocc(...)

fnocc( (Wavefunction)arg1) -> Wavefunction :

Runs the fno-ccsd(t)/qcisd(t)/mp4/cepa energy code

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE fnocc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.get_active_efp()

Python Library Documentation: built-in function get_active_efp in module psi4

get_active_efp(...)

get_active_efp() -> EFP :

Returns the currently active EFP object.

C++ signature :

N5boost10shared_ptrIN3psi3efp3EFPEEE get_active_efp()
psi4.get_active_molecule()

Python Library Documentation: built-in function get_active_molecule in module psi4

get_active_molecule(...)

get_active_molecule() -> Molecule :

Returns the currently active molecule object.

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE get_active_molecule()
psi4.get_array_variable()

Python Library Documentation: built-in function get_array_variable in module psi4

get_array_variable(...)

get_array_variable( (str)arg1) -> Matrix :

Returns one of the PSI variables set internally by the modules or python driver (see manual for full listing of variables available).

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE get_array_variable(Ss)
psi4.get_array_variables()

Python Library Documentation: built-in function get_array_variables in module psi4

get_array_variables(...)

get_array_variables() -> dict :

Returns dictionary of the PSI variables set internally by the modules or python driver.

C++ signature :

N5boost6python4dictE get_array_variables()
psi4.get_atomic_point_charges()

Python Library Documentation: built-in function get_atomic_point_charges in module psi4

get_atomic_point_charges(...)

get_atomic_point_charges() -> Vector :

Returns the most recently computed atomic point charges, as a double * object.

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE get_atomic_point_charges()
psi4.get_efp_torque()

Python Library Documentation: built-in function get_efp_torque in module psi4

get_efp_torque(...)

get_efp_torque() -> Matrix :

Returns the most recently computed gradient for the EFP portion, as a Nefp by 6 Matrix object.

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE get_efp_torque()
psi4.get_frequencies()

Python Library Documentation: built-in function get_frequencies in module psi4

get_frequencies(...)

get_frequencies() -> Vector :

Returns the most recently computed frequencies, as a 3N-6 Vector object.

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE get_frequencies()
psi4.get_global_option()

Python Library Documentation: built-in function get_global_option in module psi4

get_global_option(...)

get_global_option( (str)arg1) -> object :

Given a string of a keyword name arg1, returns the value associated with the keyword from the global options. Returns error if keyword is not recognized.

C++ signature :

N5boost6python3api6objectE get_global_option(Ss)
psi4.get_global_option_list()

Python Library Documentation: built-in function get_global_option_list in module psi4

get_global_option_list(...)

get_global_option_list() -> list :

Returns a list of all global options.

C++ signature :

N5boost6python4listE get_global_option_list()
psi4.get_gradient()

Python Library Documentation: built-in function get_gradient in module psi4

get_gradient(...)

get_gradient() -> Matrix :

Returns the most recently computed gradient, as a N by 3 Matrix object.

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE get_gradient()
psi4.get_input_directory()

Python Library Documentation: built-in function get_input_directory in module psi4

get_input_directory(...)

get_input_directory() -> str :

Returns the location of the input file.

C++ signature :

Ss get_input_directory()
psi4.get_legacy_molecule()

Python Library Documentation: built-in function get_legacy_molecule in module psi4

get_legacy_molecule(...)

get_legacy_molecule() -> Molecule :

Returns the currently active molecule object.

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE get_legacy_molecule()
psi4.get_local_option()

Python Library Documentation: built-in function get_local_option in module psi4

get_local_option(...)

get_local_option( (str)arg1, (str)arg2) -> object :

Given a string of a keyword name arg2 and a particular module arg1, returns the value associated with the keyword in the module options scope. Returns error if keyword is not recognized for the module.

C++ signature :

N5boost6python3api6objectE get_local_option(Ss,Ss)
psi4.get_memory()

Python Library Documentation: built-in function get_memory in module psi4

get_memory(...)

get_memory() -> int :

Returns the amount of memory available to Psi (in bytes).

C++ signature :

m get_memory()
psi4.get_option()

Python Library Documentation: built-in function get_option in module psi4

get_option(...)

get_option( (str)arg1, (str)arg2) -> object :

Given a string of a keyword name arg2 and a particular module arg1, returns the local value associated with the keyword if it’s been set, else the global value if it’s been set, else the local default value. Returns error if keyword is not recognized globally or if keyword is not recognized for the module.

C++ signature :

N5boost6python3api6objectE get_option(Ss,Ss)
psi4.get_variable()

Python Library Documentation: built-in function get_variable in module psi4

get_variable(...)

get_variable( (str)arg1) -> float :

Returns one of the PSI variables set internally by the modules or python driver (see manual for full listing of variables available).

C++ signature :

d get_variable(Ss)
psi4.get_variables()

Python Library Documentation: built-in function get_variables in module psi4

get_variables(...)

get_variables() -> dict :

Returns dictionary of the PSI variables set internally by the modules or python driver.

C++ signature :

N5boost6python4dictE get_variables()
psi4.get_writer_file_prefix()

Python Library Documentation: built-in function get_writer_file_prefix in module psi4

get_writer_file_prefix(...)

get_writer_file_prefix( (str)arg1) -> str :

Returns the prefix to use for writing files for external programs.

C++ signature :

Ss get_writer_file_prefix(Ss)
psi4.git_version()

Python Library Documentation: built-in function git_version in module psi4

git_version(...)

git_version() -> str :

Returns the git version of this copy of Psi.

C++ signature :

PKc git_version()
psi4.has_global_option_changed()

Python Library Documentation: built-in function has_global_option_changed in module psi4

has_global_option_changed(...)

has_global_option_changed( (str)arg1) -> bool :

Returns boolean for whether the keyword arg1 has been touched in the global scope, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched in the global scope by the user.

C++ signature :

b has_global_option_changed(Ss)
psi4.has_local_option_changed()

Python Library Documentation: built-in function has_local_option_changed in module psi4

has_local_option_changed(...)

has_local_option_changed( (str)arg1, (str)arg2) -> bool :

Returns boolean for whether the keyword arg2 has been touched in the scope of the specified module arg1, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched in the module scope by the user.

C++ signature :

b has_local_option_changed(Ss,Ss)
psi4.has_option_changed()

Python Library Documentation: built-in function has_option_changed in module psi4

has_option_changed(...)

has_option_changed( (str)arg1, (str)arg2) -> bool :

Returns boolean for whether the option arg2 has been touched either locally to the specified module arg1 or globally, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched by the user.

C++ signature :

b has_option_changed(Ss,Ss)
psi4.legacy_wavefunction()

Python Library Documentation: built-in function legacy_wavefunction in module psi4

legacy_wavefunction(...)

legacy_wavefunction() -> Wavefunction :

Returns the current legacy_wavefunction object from the most recent computation.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE legacy_wavefunction()
psi4.libfock()

Python Library Documentation: built-in function libfock in module psi4

libfock(...)

libfock( (Wavefunction)arg1) -> Wavefunction :

Runs a CPHF calculation, using libfock.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE libfock(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.mcscf()

Python Library Documentation: built-in function mcscf in module psi4

mcscf(...)

mcscf( (Wavefunction)arg1) -> Wavefunction :

Runs the MCSCF code, (N.B. restricted to certain active spaces).

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE mcscf(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.mrcc_generate_input()

Python Library Documentation: built-in function mrcc_generate_input in module psi4

mrcc_generate_input(...)

mrcc_generate_input( (Wavefunction)arg1, (dict)arg2) -> PsiReturnType :

Generates an input for Kallay’s MRCC code.

C++ signature :

N3psi13PsiReturnTypeE mrcc_generate_input(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost6python4dictE)
psi4.mrcc_load_densities()

Python Library Documentation: built-in function mrcc_load_densities in module psi4

mrcc_load_densities(...)

mrcc_load_densities( (Wavefunction)arg1, (dict)arg2) -> PsiReturnType :

Reads in the density matrices from Kallay’s MRCC code.

C++ signature :

N3psi13PsiReturnTypeE mrcc_load_densities(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost6python4dictE)
psi4.new_wavefunction()

Python Library Documentation: built-in function new_wavefunction in module psi4

new_wavefunction(...)

new_wavefunction( (Molecule)arg1, (str)arg2) -> Wavefunction :

Builds a new wavefunction from scratch.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE new_wavefunction(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss)
psi4.nthread()

Python Library Documentation: built-in function nthread in module psi4

nthread(...)

nthread() -> int :

Returns the number of threads to use in SMP parallel computations.

C++ signature :

i nthread()
psi4.nuclear_dipole()

Python Library Documentation: built-in function nuclear_dipole in module psi4

nuclear_dipole(...)

nuclear_dipole( (Molecule)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE nuclear_dipole(N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.occ()

Python Library Documentation: built-in function occ in module psi4

occ(...)

occ( (Wavefunction)arg1) -> Wavefunction :

Runs the orbital optimized CC codes.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE occ(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.opt_clean()

Python Library Documentation: built-in function opt_clean in module psi4

opt_clean(...)

opt_clean() -> None :

Cleans up the optimizer’s scratch files.

C++ signature :

void opt_clean()
psi4.optking()

Python Library Documentation: built-in function optking in module psi4

optking(...)

optking() -> int :

Runs the geometry optimization / frequency analysis code.

C++ signature :

i optking()
psi4.outfile_name()

Python Library Documentation: built-in function outfile_name in module psi4

outfile_name(...)

outfile_name() -> str :

Returns the name of the output file.

C++ signature :

Ss outfile_name()
psi4.plugin()

Python Library Documentation: built-in function plugin in module psi4

plugin(...)

plugin( (str)arg1, (Wavefunction)arg2) -> Wavefunction :

docstring

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE plugin(Ss,N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.plugin_close()

Python Library Documentation: built-in function plugin_close in module psi4

plugin_close(...)

plugin_close( (str)arg1) -> None :

docstring

C++ signature :

void plugin_close(Ss)
psi4.plugin_close_all()

Python Library Documentation: built-in function plugin_close_all in module psi4

plugin_close_all(...)

plugin_close_all() -> None :

docstring

C++ signature :

void plugin_close_all()
psi4.plugin_load()

Python Library Documentation: built-in function plugin_load in module psi4

plugin_load(...)

plugin_load( (str)arg1) -> int :

docstring

C++ signature :

i plugin_load(Ss)
psi4.prepare_options_for_module()

Python Library Documentation: built-in function prepare_options_for_module in module psi4

prepare_options_for_module(...)

prepare_options_for_module( (str)arg1) -> None :

Sets the options module up to return options pertaining to the named argument (e.g. SCF).

C++ signature :

void prepare_options_for_module(Ss)
psi4.print_global_options()

Python Library Documentation: built-in function print_global_options in module psi4

print_global_options(...)

print_global_options() -> None :

Prints the currently set global (all modules) options to the output file.

C++ signature :

void print_global_options()
psi4.print_options()

Python Library Documentation: built-in function print_options in module psi4

print_options(...)

print_options() -> None :

Prints the currently set options (to the output file) for the current module.

C++ signature :

void print_options()
psi4.print_out()

Python Library Documentation: built-in function print_out in module psi4

print_out(...)

print_out( (str)arg1) -> None :

Prints a string (using sprintf-like notation) to the output file.

C++ signature :

void print_out(Ss)
psi4.print_variables()

Python Library Documentation: built-in function print_variables in module psi4

print_variables(...)

print_variables() -> None :

Prints all PSI variables that have been set internally.

C++ signature :

void print_variables()
psi4.psi_top_srcdir()

Python Library Documentation: built-in function psi_top_srcdir in module psi4

psi_top_srcdir(...)

psi_top_srcdir() -> str :

Returns the location of the source code.

C++ signature :

Ss psi_top_srcdir()
psi4.psimrcc()

Python Library Documentation: built-in function psimrcc in module psi4

psimrcc(...)

psimrcc( (Wavefunction)arg1) -> float :

Runs the multireference coupled cluster code.

C++ signature :

d psimrcc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.reopen_outfile()

Python Library Documentation: built-in function reopen_outfile in module psi4

reopen_outfile(...)

reopen_outfile() -> None :

Reopens the output file.

C++ signature :

void reopen_outfile()
psi4.revoke_global_option_changed()

Python Library Documentation: built-in function revoke_global_option_changed in module psi4

revoke_global_option_changed(...)

revoke_global_option_changed( (str)arg1) -> None :

Given a string of a keyword name arg1, sets the has_changed attribute in the global options scope to false. Used in python driver when a function sets the value of an option. Before the function exits, this command is called on the option so that has_changed reflects whether the user (not the program) has touched the option.

C++ signature :

void revoke_global_option_changed(Ss)
psi4.revoke_local_option_changed()

Python Library Documentation: built-in function revoke_local_option_changed in module psi4

revoke_local_option_changed(...)

revoke_local_option_changed( (str)arg1, (str)arg2) -> None :

Given a string of a keyword name arg2 and a particular module arg1, sets the has_changed attribute in the module options scope to false. Used in python driver when a function sets the value of an option. Before the function exits, this command is called on the option so that has_changed reflects whether the user (not the program) has touched the option.

C++ signature :

void revoke_local_option_changed(Ss,Ss)
psi4.run_gdma()

Python Library Documentation: built-in function run_gdma in module psi4

run_gdma(...)

run_gdma( (Wavefunction)arg1, (str)arg2) -> float :

Runs the GDMA code.

C++ signature :

d run_gdma(N5boost10shared_ptrIN3psi12WavefunctionEEE,Ss)
psi4.sapt()

Python Library Documentation: built-in function sapt in module psi4

sapt(...)

sapt( (Wavefunction)arg1, (Wavefunction)arg2, (Wavefunction)arg3) -> float :

Runs the symmetry adapted perturbation theory code.

C++ signature :

d sapt(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.scatter()

Python Library Documentation: built-in function scatter in module psi4

scatter(...)

scatter( (Molecule)arg1, (float)arg2, (list)arg3, (list)arg4, (list)arg5) -> None :

New Scatter function.

C++ signature :

void scatter(N5boost10shared_ptrIN3psi8MoleculeEEE,d,N5boost6python4listE,N5boost6python4listE,N5boost6python4listE)
psi4.scf()

Python Library Documentation: built-in function scf in module psi4

scf(...)

scf( (Wavefunction)arg1, (object)arg2, (object)arg3) -> Wavefunction :

Runs the SCF code.

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE scf(N5boost10shared_ptrIN3psi12WavefunctionEEE,P7_object,P7_object)
psi4.scfgrad()

Python Library Documentation: built-in function scfgrad in module psi4

scfgrad(...)

scfgrad( (Wavefunction)arg1) -> Matrix :

Run scfgrad, which is a specialized DF-SCF gradient program.

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE scfgrad(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.scfhess()

Python Library Documentation: built-in function scfhess in module psi4

scfhess(...)

scfhess( (Wavefunction)arg1) -> Matrix :

Run scfhess, which is a specialized DF-SCF hessian program.

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE scfhess(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.set_active_molecule()

Python Library Documentation: built-in function set_active_molecule in module psi4

set_active_molecule(...)

set_active_molecule( (Molecule)arg1) -> None :

Activates a previously defined (in the input) molecule, by name.

C++ signature :

void set_active_molecule(N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.set_array_variable()

Python Library Documentation: built-in function set_array_variable in module psi4

set_array_variable(...)

set_array_variable( (str)arg1, (Matrix)arg2) -> None :

Sets a PSI variable, by name.

C++ signature :

void set_array_variable(Ss,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.set_efp_torque()

Python Library Documentation: built-in function set_efp_torque in module psi4

set_efp_torque(...)

set_efp_torque( (Matrix)arg1) -> None :

Assigns the global EFP gradient to the values stored in the Nefp by 6 Matrix argument.

C++ signature :

void set_efp_torque(N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.set_frequencies()

Python Library Documentation: built-in function set_frequencies in module psi4

set_frequencies(...)

set_frequencies( (Vector)arg1) -> None :

Assigns the global frequencies to the values stored in the 3N-6 Vector argument.

C++ signature :

void set_frequencies(N5boost10shared_ptrIN3psi6VectorEEE)
psi4.set_global_option()

Python Library Documentation: built-in function set_global_option in module psi4

set_global_option(...)

set_global_option( (str)arg1, (str)arg2) -> bool :

Sets value arg2 to string keyword arg1 for all modules.

C++ signature :

b set_global_option(Ss,Ss)

set_global_option( (str)arg1, (float)arg2) -> bool :

Sets value arg2 to double keyword arg1 for all modules.

C++ signature :

b set_global_option(Ss,d)

set_global_option( (str)arg1, (int)arg2) -> bool :

Sets value arg2 to integer keyword arg1 for all modules.

C++ signature :

b set_global_option(Ss,i)

set_global_option( (str)arg1, (list)arg2 [, (object)arg3]) -> bool :

C++ signature :

b set_global_option(Ss,N5boost6python4listE [,PN3psi8DataTypeE])
psi4.set_global_option_python()

Python Library Documentation: built-in function set_global_option_python in module psi4

set_global_option_python(...)

set_global_option_python( (str)arg1, (object)arg2) -> bool :

Sets a global option to a Python object type.

C++ signature :

b set_global_option_python(Ss,N5boost6python3api6objectE {lvalue})
psi4.set_gradient()

Python Library Documentation: built-in function set_gradient in module psi4

set_gradient(...)

set_gradient( (Matrix)arg1) -> None :

Assigns the global gradient to the values stored in the N by 3 Matrix argument.

C++ signature :

void set_gradient(N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.set_legacy_molecule()

Python Library Documentation: built-in function set_legacy_molecule in module psi4

set_legacy_molecule(...)

set_legacy_molecule( (Molecule)arg1) -> None :

Activates a previously defined (in the input) molecule, by name.

C++ signature :

void set_legacy_molecule(N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.set_legacy_wavefunction()

Python Library Documentation: built-in function set_legacy_wavefunction in module psi4

set_legacy_wavefunction(...)

set_legacy_wavefunction( (Wavefunction)arg1) -> None :

Returns the current legacy_wavefunction object from the most recent computation.

C++ signature :

void set_legacy_wavefunction(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.set_local_option()

Python Library Documentation: built-in function set_local_option in module psi4

set_local_option(...)

set_local_option( (str)arg1, (str)arg2, (str)arg3) -> bool :

Sets value arg3 to string keyword arg2 scoped only to a specific module arg1.

C++ signature :

b set_local_option(Ss,Ss,Ss)

set_local_option( (str)arg1, (str)arg2, (float)arg3) -> bool :

Sets value arg3 to double keyword arg2 scoped only to a specific module arg1.

C++ signature :

b set_local_option(Ss,Ss,d)

set_local_option( (str)arg1, (str)arg2, (int)arg3) -> bool :

Sets value arg3 to integer keyword arg2 scoped only to a specific module arg1.

C++ signature :

b set_local_option(Ss,Ss,i)

set_local_option( (str)arg1, (str)arg2, (list)arg3 [, (object)arg4]) -> bool :

C++ signature :

b set_local_option(Ss,Ss,N5boost6python4listE [,PN3psi8DataTypeE])
psi4.set_local_option_python()

Python Library Documentation: built-in function set_local_option_python in module psi4

set_local_option_python(...)

set_local_option_python( (str)arg1, (object)arg2) -> None :

Sets an option to a Python object, but scoped only to a single module.

C++ signature :

void set_local_option_python(Ss,N5boost6python3api6objectE {lvalue})
psi4.set_memory()

Python Library Documentation: built-in function set_memory in module psi4

set_memory(...)

set_memory( (int)arg1) -> None :

Sets the memory available to Psi (in bytes).

C++ signature :

void set_memory(m)
psi4.set_nthread()

Python Library Documentation: built-in function set_nthread in module psi4

set_nthread(...)

set_nthread( (int)arg1) -> None :

Sets the number of threads to use in SMP parallel computations.

C++ signature :

void set_nthread(i)
psi4.set_parent_symmetry()

Python Library Documentation: built-in function set_parent_symmetry in module psi4

set_parent_symmetry(...)

set_parent_symmetry( (str)arg1) -> None :

Sets the symmetry of the ‘parent’ (undisplaced) geometry, by Schoenflies symbol, at the beginning of a finite difference computation.

C++ signature :

void set_parent_symmetry(Ss)
psi4.set_variable()

Python Library Documentation: built-in function set_variable in module psi4

set_variable(...)

set_variable( (str)arg1, (float)arg2) -> None :

Sets a PSI variable, by name.

C++ signature :

void set_variable(Ss,d)
psi4.thermo()

Python Library Documentation: built-in function thermo in module psi4

thermo(...)

thermo( (Wavefunction)arg1, (Vector)arg2) -> float :

Computes thermodynamic data.

C++ signature :

d thermo(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost10shared_ptrIN3psi6VectorEEE)
psi4.transqt2()

Python Library Documentation: built-in function transqt2 in module psi4

transqt2(...)

transqt2( (Wavefunction)arg1) -> float :

Runs the (deprecated) transformation code.

C++ signature :

d transqt2(N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.version()

Python Library Documentation: built-in function version in module psi4

version(...)

version() -> str :

Returns the version ID of this copy of Psi.

C++ signature :

PKc version()

AOShellCombinationsIterator

psi4.AOShellCombinationsIterator.first()

Python Library Documentation: method first

first(...) unbound psi4.AOShellCombinationsIterator method

first( (AOShellCombinationsIterator)arg1) -> None :

docstring

C++ signature :

void first(N3psi27AOShellCombinationsIteratorE {lvalue})
psi4.AOShellCombinationsIterator.is_done()

Python Library Documentation: method is_done

is_done(...) unbound psi4.AOShellCombinationsIterator method

is_done( (AOShellCombinationsIterator)arg1) -> bool :

docstring

C++ signature :

b is_done(N3psi27AOShellCombinationsIteratorE {lvalue})
psi4.AOShellCombinationsIterator.next()

Python Library Documentation: method next

next(...) unbound psi4.AOShellCombinationsIterator method

next( (AOShellCombinationsIterator)arg1) -> None :

docstring

C++ signature :

void next(N3psi27AOShellCombinationsIteratorE {lvalue})
psi4.AOShellCombinationsIterator.p()

Python Library Documentation: property

docstring
psi4.AOShellCombinationsIterator.q()

Python Library Documentation: property

docstring
psi4.AOShellCombinationsIterator.r()

Python Library Documentation: property

docstring
psi4.AOShellCombinationsIterator.s()

Python Library Documentation: property

docstring

AngularMomentumInt

psi4.AngularMomentumInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.AngularMomentumInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.AngularMomentumInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.AngularMomentumInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.AngularMomentumInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.AngularMomentumInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.AngularMomentumInt.py_buffer()

Python Library Documentation: property

docstring
psi4.AngularMomentumInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.AngularMomentumInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.AngularMomentumInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

BasisSet

psi4.BasisSet.ao_to_shell()

Python Library Documentation: method ao_to_shell

ao_to_shell(...) unbound psi4.BasisSet method

ao_to_shell( (BasisSet)arg1, (int)arg2) -> int :

docstring

C++ signature :

i ao_to_shell(N3psi8BasisSetE {lvalue},i)
psi4.BasisSet.construct()

Python Library Documentation: built-in function construct

construct(...)

construct( (BasisSetParser)arg1, (Molecule)arg2, (str)arg3) -> BasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE construct(N5boost10shared_ptrIN3psi14BasisSetParserEEE,N5boost10shared_ptrIN3psi8MoleculeEEE,Ss)
psi4.BasisSet.decontract()

Python Library Documentation: method decontract

decontract(...) unbound psi4.BasisSet method

decontract( (BasisSet)arg1) -> BasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE decontract(N3psi8BasisSetE {lvalue})
psi4.BasisSet.function_to_center()

Python Library Documentation: method function_to_center

function_to_center(...) unbound psi4.BasisSet method

function_to_center( (BasisSet)arg1, (int)arg2) -> int :

Given a function number, return the number of the center it is on.

C++ signature :

i function_to_center(N3psi8BasisSetE {lvalue},i)
psi4.BasisSet.function_to_shell()

Python Library Documentation: method function_to_shell

function_to_shell(...) unbound psi4.BasisSet method

function_to_shell( (BasisSet)arg1, (int)arg2) -> int :

docstring

C++ signature :

i function_to_shell(N3psi8BasisSetE {lvalue},i)
psi4.BasisSet.genbas()

Python Library Documentation: method genbas

genbas(...) unbound psi4.BasisSet method

genbas( (BasisSet)arg1) -> str :

Returns basis set per atom in CFOUR format

C++ signature :

Ss genbas(N3psi8BasisSetE {lvalue})
psi4.BasisSet.has_puream()

Python Library Documentation: method has_puream

has_puream(...) unbound psi4.BasisSet method

has_puream( (BasisSet)arg1) -> bool :

Spherical harmonics?

C++ signature :

b has_puream(N3psi8BasisSetE {lvalue})
psi4.BasisSet.make_filename()

Python Library Documentation: built-in function make_filename

make_filename(...)

make_filename( (str)arg1) -> str :

Returns filename for basis name: pluses, stars, parentheses replaced and gbs extension added

C++ signature :

Ss make_filename(Ss)
psi4.BasisSet.max_am()

Python Library Documentation: method max_am

max_am(...) unbound psi4.BasisSet method

max_am( (BasisSet)arg1) -> int :

Returns maximum angular momentum used

C++ signature :

i max_am(N3psi8BasisSetE {lvalue})
psi4.BasisSet.max_function_per_shell()

Python Library Documentation: method max_function_per_shell

max_function_per_shell(...) unbound psi4.BasisSet method

max_function_per_shell( (BasisSet)arg1) -> int :

docstring

C++ signature :

i max_function_per_shell(N3psi8BasisSetE {lvalue})
psi4.BasisSet.max_nprimitive()

Python Library Documentation: method max_nprimitive

max_nprimitive(...) unbound psi4.BasisSet method

max_nprimitive( (BasisSet)arg1) -> int :

docstring

C++ signature :

i max_nprimitive(N3psi8BasisSetE {lvalue})
psi4.BasisSet.nao()

Python Library Documentation: method nao

nao(...) unbound psi4.BasisSet method

nao( (BasisSet)arg1) -> int :

Returns number of atomic orbitals (Cartesian)

C++ signature :

i nao(N3psi8BasisSetE {lvalue})
psi4.BasisSet.nbf()

Python Library Documentation: method nbf

nbf(...) unbound psi4.BasisSet method

nbf( (BasisSet)arg1) -> int :

Returns number of basis functions (Cartesian or spherical depending on has_puream)

C++ signature :

i nbf(N3psi8BasisSetE {lvalue})
psi4.BasisSet.nprimitive()

Python Library Documentation: method nprimitive

nprimitive(...) unbound psi4.BasisSet method

nprimitive( (BasisSet)arg1) -> int :

Returns total number of primitives in all contractions

C++ signature :

i nprimitive(N3psi8BasisSetE {lvalue})
psi4.BasisSet.nshell()

Python Library Documentation: method nshell

nshell(...) unbound psi4.BasisSet method

nshell( (BasisSet)arg1) -> int :

Returns number of shells

C++ signature :

i nshell(N3psi8BasisSetE {lvalue})
psi4.BasisSet.nshell_on_center()

Python Library Documentation: method nshell_on_center

nshell_on_center(...) unbound psi4.BasisSet method

nshell_on_center( (BasisSet)arg1, (int)arg2) -> int :

docstring

C++ signature :

i nshell_on_center(N3psi8BasisSetE {lvalue},i)
psi4.BasisSet.print_detail_out()

Python Library Documentation: method print_detail_out

print_detail_out(...) unbound psi4.BasisSet method

print_detail_out( (BasisSet)arg1) -> None :

docstring

C++ signature :

void print_detail_out(N3psi8BasisSetE {lvalue})
psi4.BasisSet.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.BasisSet method

print_out( (BasisSet)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi8BasisSetE {lvalue})
psi4.BasisSet.pyconstruct_auxiliary()

Python Library Documentation: built-in function pyconstruct_auxiliary

pyconstruct_auxiliary(...)

pyconstruct_auxiliary( (Molecule)arg1, (str)arg2, (str)arg3, (str)arg4, (str)arg5 [, (int)arg6]) -> BasisSet :

Returns new BasisSet for Molecule arg1 for target keyword name arg2 and target keyword value arg3. This suffices for orbital basis sets. For auxiliary basis sets, a default fitting role (e.g., RIFIT, JKFIT) arg4 and orbital keyword value arg5 are required. An optional argument to force the puream setting is arg4 for orbital basis sets and arg6 for auxiliary basis sets.

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE pyconstruct_auxiliary(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss,Ss,Ss,Ss [,i])
psi4.BasisSet.pyconstruct_orbital()

Python Library Documentation: built-in function pyconstruct_orbital

pyconstruct_orbital(...)

pyconstruct_orbital( (Molecule)arg1, (str)arg2, (str)arg3 [, (int)arg4]) -> BasisSet :

Returns new BasisSet for Molecule arg1 for target keyword name arg2 and target keyword value arg3. This suffices for orbital basis sets. For auxiliary basis sets, a default fitting role (e.g., RIFIT, JKFIT) arg4 and orbital keyword value arg5 are required. An optional argument to force the puream setting is arg4 for orbital basis sets and arg6 for auxiliary basis sets.

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE pyconstruct_orbital(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss,Ss [,i])
psi4.BasisSet.shell()

Python Library Documentation: method shell

shell(...) unbound psi4.BasisSet method

shell( (BasisSet)arg1, (int)arg2) -> GaussianShell :

docstring

C++ signature :

N3psi13GaussianShellE shell(N3psi8BasisSetE {lvalue},i)

shell( (BasisSet)arg1, (int)arg2, (int)arg3) -> GaussianShell :

docstring

C++ signature :

N3psi13GaussianShellE shell(N3psi8BasisSetE {lvalue},i,i)
psi4.BasisSet.shell_to_ao_function()

Python Library Documentation: method shell_to_ao_function

shell_to_ao_function(...) unbound psi4.BasisSet method

shell_to_ao_function( (BasisSet)arg1, (int)arg2) -> int :

docstring

C++ signature :

i shell_to_ao_function(N3psi8BasisSetE {lvalue},i)
psi4.BasisSet.shell_to_basis_function()

Python Library Documentation: method shell_to_basis_function

shell_to_basis_function(...) unbound psi4.BasisSet method

shell_to_basis_function( (BasisSet)arg1, (int)arg2) -> int :

docstring

C++ signature :

i shell_to_basis_function(N3psi8BasisSetE {lvalue},i)
psi4.BasisSet.shell_to_center()

Python Library Documentation: method shell_to_center

shell_to_center(...) unbound psi4.BasisSet method

shell_to_center( (BasisSet)arg1, (int)arg2) -> int :

docstring

C++ signature :

i shell_to_center(N3psi8BasisSetE {lvalue},i)
psi4.BasisSet.zero_ao_basis_set()

Python Library Documentation: built-in function zero_ao_basis_set

zero_ao_basis_set(...)

zero_ao_basis_set() -> BasisSet :

Returns a BasisSet object that actually has a single s-function at the origin with an exponent of 0.0 and contraction of 1.0.

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE zero_ao_basis_set()

BasisSetParser

BoysLocalizer

psi4.BoysLocalizer.L()

Python Library Documentation: property

Localized orbital coefficients
psi4.BoysLocalizer.U()

Python Library Documentation: property

Orbital rotation matrix
psi4.BoysLocalizer.build()

Python Library Documentation: built-in function build

build(...)

build( (str)arg1, (BasisSet)arg2, (Matrix)arg3) -> Localizer :

docstring

C++ signature :

N5boost10shared_ptrIN3psi9LocalizerEEE build(Ss,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.BoysLocalizer.converged()

Python Library Documentation: property

Did the localization procedure converge?
psi4.BoysLocalizer.localize()

Python Library Documentation: method localize

localize(...) unbound psi4.BoysLocalizer method

localize( (Localizer)arg1) -> None :

Perform the localization procedure

C++ signature :

void localize(N3psi9LocalizerE {lvalue})

CIVector

psi4.CIVector.axpy()

Python Library Documentation: method axpy

axpy(...) unbound psi4.CIVector method

axpy( (CIVector)arg1, (float)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> None :

docstring

C++ signature :

void axpy(N3psi5detci6CIvectE {lvalue},d,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
psi4.CIVector.close_io_files()

Python Library Documentation: method close_io_files

close_io_files(...) unbound psi4.CIVector method

close_io_files( (CIVector)arg1, (int)arg2) -> None :

docstring

C++ signature :

void close_io_files(N3psi5detci6CIvectE {lvalue},i)
psi4.CIVector.copy()

Python Library Documentation: method copy

copy(...) unbound psi4.CIVector method

copy( (CIVector)arg1, (CIVector)arg2, (int)arg3, (int)arg4) -> None :

docstring

C++ signature :

void copy(N3psi5detci6CIvectE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
psi4.CIVector.dcalc()

Python Library Documentation: method dcalc

dcalc(...) unbound psi4.CIVector method

dcalc( (CIVector)arg1, (float)arg2, (CIVector)arg3, (int)arg4) -> float :

docstring

C++ signature :

d dcalc(N3psi5detci6CIvectE {lvalue},d,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i)
psi4.CIVector.init_io_files()

Python Library Documentation: method init_io_files

init_io_files(...) unbound psi4.CIVector method

init_io_files( (CIVector)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void init_io_files(N3psi5detci6CIvectE {lvalue},b)
psi4.CIVector.norm()

Python Library Documentation: method norm

norm(...) unbound psi4.CIVector method

norm( (CIVector)arg1, (int)arg2) -> float :

docstring

C++ signature :

d norm(N3psi5detci6CIvectE {lvalue},i)
psi4.CIVector.np()

Python Library Documentation: property

Returns a view of the CIVector’s buffer
psi4.CIVector.read()

Python Library Documentation: method read

read(...) unbound psi4.CIVector method

read( (CIVector)arg1, (int)arg2, (int)arg3) -> int :

docstring

C++ signature :

i read(N3psi5detci6CIvectE {lvalue},i,i)
psi4.CIVector.scale()

Python Library Documentation: method scale

scale(...) unbound psi4.CIVector method

scale( (CIVector)arg1, (float)arg2, (int)arg3) -> None :

docstring

C++ signature :

void scale(N3psi5detci6CIvectE {lvalue},d,i)
psi4.CIVector.set_nvec()

Python Library Documentation: method set_nvec

set_nvec(...) unbound psi4.CIVector method

set_nvec( (CIVector)arg1, (int)arg2) -> None :

docstring

C++ signature :

void set_nvec(N3psi5detci6CIvectE {lvalue},i)
psi4.CIVector.symnormalize()

Python Library Documentation: method symnormalize

symnormalize(...) unbound psi4.CIVector method

symnormalize( (CIVector)arg1, (float)arg2, (int)arg3) -> None :

docstring

C++ signature :

void symnormalize(N3psi5detci6CIvectE {lvalue},d,i)
psi4.CIVector.vdot()

Python Library Documentation: method vdot

vdot(...) unbound psi4.CIVector method

vdot( (CIVector)arg1, (CIVector)arg2, (int)arg3, (int)arg4) -> float :

docstring

C++ signature :

d vdot(N3psi5detci6CIvectE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
psi4.CIVector.write()

Python Library Documentation: method write

write(...) unbound psi4.CIVector method

write( (CIVector)arg1, (int)arg2, (int)arg3) -> int :

docstring

C++ signature :

i write(N3psi5detci6CIvectE {lvalue},i,i)
psi4.CIVector.zero()

Python Library Documentation: method zero

zero(...) unbound psi4.CIVector method

zero( (CIVector)arg1) -> None :

docstring

C++ signature :

void zero(N3psi5detci6CIvectE {lvalue})

CIWavefunction

psi4.CIWavefunction.Ca()

Python Library Documentation: method Ca

Ca(...) unbound psi4.CIWavefunction method

Ca( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.Ca_subset()

Python Library Documentation: method Ca_subset

Ca_subset(...) unbound psi4.CIWavefunction method

Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.CIWavefunction.Cb()

Python Library Documentation: method Cb

Cb(...) unbound psi4.CIWavefunction method

Cb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.Cb_subset()

Python Library Documentation: method Cb_subset

Cb_subset(...) unbound psi4.CIWavefunction method

Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.CIWavefunction.Da()

Python Library Documentation: method Da

Da(...) unbound psi4.CIWavefunction method

Da( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.Db()

Python Library Documentation: method Db

Db(...) unbound psi4.CIWavefunction method

Db( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.Fa()

Python Library Documentation: method Fa

Fa(...) unbound psi4.CIWavefunction method

Fa( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.Fb()

Python Library Documentation: method Fb

Fb(...) unbound psi4.CIWavefunction method

Fb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.Hd_vector()

Python Library Documentation: method Hd_vector

Hd_vector(...) unbound psi4.CIWavefunction method

Hd_vector( (CIWavefunction)arg1, (int)arg2) -> CIVector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi5detci6CIvectEEE Hd_vector(N3psi5detci14CIWavefunctionE {lvalue},i)
psi4.CIWavefunction.X()

Python Library Documentation: method X

X(...) unbound psi4.CIWavefunction method

X( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.add_postiteration_callback()

Python Library Documentation: method add_postiteration_callback

add_postiteration_callback(...) unbound psi4.CIWavefunction method

add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.CIWavefunction.add_preiteration_callback()

Python Library Documentation: method add_preiteration_callback

add_preiteration_callback(...) unbound psi4.CIWavefunction method

add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.CIWavefunction.alpha_orbital_space()

Python Library Documentation: method alpha_orbital_space

alpha_orbital_space(...) unbound psi4.CIWavefunction method

alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.CIWavefunction.aotoso()

Python Library Documentation: method aotoso

aotoso(...) unbound psi4.CIWavefunction method

aotoso( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.atomic_point_charges()

Python Library Documentation: method atomic_point_charges

atomic_point_charges(...) unbound psi4.CIWavefunction method

atomic_point_charges( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.basisset()

Python Library Documentation: method basisset

basisset(...) unbound psi4.CIWavefunction method

basisset( (Wavefunction)arg1) -> BasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.beta_orbital_space()

Python Library Documentation: method beta_orbital_space

beta_orbital_space(...) unbound psi4.CIWavefunction method

beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.CIWavefunction.compute_energy()

Python Library Documentation: method compute_energy

compute_energy(...) unbound psi4.CIWavefunction method

compute_energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d compute_energy(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.compute_gradient()

Python Library Documentation: method compute_gradient

compute_gradient(...) unbound psi4.CIWavefunction method

compute_gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.compute_mcscf()

Python Library Documentation: method compute_mcscf

compute_mcscf(...) unbound psi4.CIWavefunction method

compute_mcscf( (CIWavefunction)arg1) -> None :

docstring

C++ signature :

void compute_mcscf(N3psi5detci14CIWavefunctionE {lvalue})
psi4.CIWavefunction.deep_copy()

Python Library Documentation: method deep_copy

deep_copy(...) unbound psi4.CIWavefunction method

deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.CIWavefunction.diag_h()

Python Library Documentation: method diag_h

diag_h(...) unbound psi4.CIWavefunction method

diag_h( (CIWavefunction)arg1) -> None :

docstring

C++ signature :

void diag_h(N3psi5detci14CIWavefunctionE {lvalue})
psi4.CIWavefunction.doccpi()

Python Library Documentation: method doccpi

doccpi(...) unbound psi4.CIWavefunction method

doccpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.energy()

Python Library Documentation: method energy

energy(...) unbound psi4.CIWavefunction method

energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d energy(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.epsilon_a()

Python Library Documentation: method epsilon_a

epsilon_a(...) unbound psi4.CIWavefunction method

epsilon_a( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.epsilon_a_subset()

Python Library Documentation: method epsilon_a_subset

epsilon_a_subset(...) unbound psi4.CIWavefunction method

epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.CIWavefunction.epsilon_b()

Python Library Documentation: method epsilon_b

epsilon_b(...) unbound psi4.CIWavefunction method

epsilon_b( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.epsilon_b_subset()

Python Library Documentation: method epsilon_b_subset

epsilon_b_subset(...) unbound psi4.CIWavefunction method

epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.CIWavefunction.form_opdm()

Python Library Documentation: method form_opdm

form_opdm(...) unbound psi4.CIWavefunction method

form_opdm( (CIWavefunction)arg1) -> None :

docstring

C++ signature :

void form_opdm(N3psi5detci14CIWavefunctionE {lvalue})
psi4.CIWavefunction.form_tpdm()

Python Library Documentation: method form_tpdm

form_tpdm(...) unbound psi4.CIWavefunction method

form_tpdm( (CIWavefunction)arg1) -> None :

docstring

C++ signature :

void form_tpdm(N3psi5detci14CIWavefunctionE {lvalue})
psi4.CIWavefunction.frequencies()

Python Library Documentation: method frequencies

frequencies(...) unbound psi4.CIWavefunction method

frequencies( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.frzcpi()

Python Library Documentation: method frzcpi

frzcpi(...) unbound psi4.CIWavefunction method

frzcpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.frzvpi()

Python Library Documentation: method frzvpi

frzvpi(...) unbound psi4.CIWavefunction method

frzvpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.get_dimension()

Python Library Documentation: method get_dimension

get_dimension(...) unbound psi4.CIWavefunction method

get_dimension( (CIWavefunction)arg1, (str)arg2) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE get_dimension(N3psi5detci14CIWavefunctionE {lvalue},Ss)
psi4.CIWavefunction.get_opdm()

Python Library Documentation: method get_opdm

get_opdm(...) unbound psi4.CIWavefunction method

get_opdm( (CIWavefunction)arg1, (int)arg2, (int)arg3, (str)arg4, (bool)arg5) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE get_opdm(N3psi5detci14CIWavefunctionE {lvalue},i,i,Ss,b)
psi4.CIWavefunction.get_orbitals()

Python Library Documentation: method get_orbitals

get_orbitals(...) unbound psi4.CIWavefunction method

get_orbitals( (CIWavefunction)arg1, (str)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE get_orbitals(N3psi5detci14CIWavefunctionE {lvalue},Ss)
psi4.CIWavefunction.get_tpdm()

Python Library Documentation: method get_tpdm

get_tpdm(...) unbound psi4.CIWavefunction method

get_tpdm( (CIWavefunction)arg1, (str)arg2, (bool)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE get_tpdm(N3psi5detci14CIWavefunctionE {lvalue},Ss,b)
psi4.CIWavefunction.gradient()

Python Library Documentation: method gradient

gradient(...) unbound psi4.CIWavefunction method

gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.hamiltonian()

Python Library Documentation: method hamiltonian

hamiltonian(...) unbound psi4.CIWavefunction method

hamiltonian( (CIWavefunction)arg1, (int)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE hamiltonian(N3psi5detci14CIWavefunctionE {lvalue},m)
psi4.CIWavefunction.hessian()

Python Library Documentation: method hessian

hessian(...) unbound psi4.CIWavefunction method

hessian( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.molecule()

Python Library Documentation: method molecule

molecule(...) unbound psi4.CIWavefunction method

molecule( (Wavefunction)arg1) -> Molecule :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.nalpha()

Python Library Documentation: method nalpha

nalpha(...) unbound psi4.CIWavefunction method

nalpha( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nalpha(N3psi12WavefunctionE {lvalue})

nalpha( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nalpha(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.nalphapi()

Python Library Documentation: method nalphapi

nalphapi(...) unbound psi4.CIWavefunction method

nalphapi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.name()

Python Library Documentation: method name

name(...) unbound psi4.CIWavefunction method

name( (Wavefunction)arg1) -> str :

The level of theory this wavefunction corresponds to.

C++ signature :

Ss name(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.nbeta()

Python Library Documentation: method nbeta

nbeta(...) unbound psi4.CIWavefunction method

nbeta( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nbeta(N3psi12WavefunctionE {lvalue})

nbeta( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nbeta(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.nbetapi()

Python Library Documentation: method nbetapi

nbetapi(...) unbound psi4.CIWavefunction method

nbetapi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.ndet()

Python Library Documentation: method ndet

ndet(...) unbound psi4.CIWavefunction method

ndet( (CIWavefunction)arg1) -> int :

docstring

C++ signature :

m ndet(N3psi5detci14CIWavefunctionE {lvalue})
psi4.CIWavefunction.new_civector()

Python Library Documentation: method new_civector

new_civector(...) unbound psi4.CIWavefunction method

new_civector( (CIWavefunction)arg1, (int)arg2, (int)arg3, (bool)arg4, (bool)arg5) -> CIVector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi5detci6CIvectEEE new_civector(N3psi5detci14CIWavefunctionE {lvalue},i,i,b,b)
psi4.CIWavefunction.nfrzc()

Python Library Documentation: method nfrzc

nfrzc(...) unbound psi4.CIWavefunction method

nfrzc( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nfrzc(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.nirrep()

Python Library Documentation: method nirrep

nirrep(...) unbound psi4.CIWavefunction method

nirrep( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nirrep(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.nmo()

Python Library Documentation: method nmo

nmo(...) unbound psi4.CIWavefunction method

nmo( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nmo(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.nmopi()

Python Library Documentation: method nmopi

nmopi(...) unbound psi4.CIWavefunction method

nmopi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.normalmodes()

Python Library Documentation: method normalmodes

normalmodes(...) unbound psi4.CIWavefunction method

normalmodes( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.nso()

Python Library Documentation: method nso

nso(...) unbound psi4.CIWavefunction method

nso( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nso(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.nsopi()

Python Library Documentation: method nsopi

nsopi(...) unbound psi4.CIWavefunction method

nsopi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.opdm()

Python Library Documentation: method opdm

opdm(...) unbound psi4.CIWavefunction method

opdm( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> matrix_vector :

docstring

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE opdm(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
psi4.CIWavefunction.pitzer_to_ci_order_onel()

Python Library Documentation: method pitzer_to_ci_order_onel

pitzer_to_ci_order_onel(...) unbound psi4.CIWavefunction method

pitzer_to_ci_order_onel( (CIWavefunction)arg1, (Matrix)arg2, (Vector)arg3) -> None :

docstring

C++ signature :

void pitzer_to_ci_order_onel(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE)
psi4.CIWavefunction.pitzer_to_ci_order_twoel()

Python Library Documentation: method pitzer_to_ci_order_twoel

pitzer_to_ci_order_twoel(...) unbound psi4.CIWavefunction method

pitzer_to_ci_order_twoel( (CIWavefunction)arg1, (Matrix)arg2, (Vector)arg3) -> None :

docstring

C++ signature :

void pitzer_to_ci_order_twoel(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE)
psi4.CIWavefunction.reference_wavefunction()

Python Library Documentation: method reference_wavefunction

reference_wavefunction(...) unbound psi4.CIWavefunction method

reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :

docstring

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.rotate_mcscf_integrals()

Python Library Documentation: method rotate_mcscf_integrals

rotate_mcscf_integrals(...) unbound psi4.CIWavefunction method

rotate_mcscf_integrals( (CIWavefunction)arg1, (Matrix)arg2, (Vector)arg3, (Vector)arg4) -> None :

docstring

C++ signature :

void rotate_mcscf_integrals(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
psi4.CIWavefunction.same_a_b_dens()

Python Library Documentation: method same_a_b_dens

same_a_b_dens(...) unbound psi4.CIWavefunction method

same_a_b_dens( (Wavefunction)arg1) -> bool :

docstring

C++ signature :

b same_a_b_dens(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.same_a_b_orbs()

Python Library Documentation: method same_a_b_orbs

same_a_b_orbs(...) unbound psi4.CIWavefunction method

same_a_b_orbs( (Wavefunction)arg1) -> bool :

docstring

C++ signature :

b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.set_frequencies()

Python Library Documentation: method set_frequencies

set_frequencies(...) unbound psi4.CIWavefunction method

set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :

docstring

C++ signature :

void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
psi4.CIWavefunction.set_gradient()

Python Library Documentation: method set_gradient

set_gradient(...) unbound psi4.CIWavefunction method

set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
psi4.CIWavefunction.set_hessian()

Python Library Documentation: method set_hessian

set_hessian(...) unbound psi4.CIWavefunction method

set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
psi4.CIWavefunction.set_orbitals()

Python Library Documentation: method set_orbitals

set_orbitals(...) unbound psi4.CIWavefunction method

set_orbitals( (CIWavefunction)arg1, (str)arg2, (Matrix)arg3) -> None :

docstring

C++ signature :

void set_orbitals(N3psi5detci14CIWavefunctionE {lvalue},Ss,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.CIWavefunction.set_reference_wavefunction()

Python Library Documentation: method set_reference_wavefunction

set_reference_wavefunction(...) unbound psi4.CIWavefunction method

set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.CIWavefunction.shallow_copy()

Python Library Documentation: method shallow_copy

shallow_copy(...) unbound psi4.CIWavefunction method

shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.CIWavefunction.sigma()

Python Library Documentation: method sigma

sigma(...) unbound psi4.CIWavefunction method

sigma( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> None :

docstring

C++ signature :

void sigma(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)

sigma( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5, (Vector)arg6, (Vector)arg7) -> None :

docstring

C++ signature :

void sigma(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
psi4.CIWavefunction.sobasisset()

Python Library Documentation: method sobasisset

sobasisset(...) unbound psi4.CIWavefunction method

sobasisset( (Wavefunction)arg1) -> SOBasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.soccpi()

Python Library Documentation: method soccpi

soccpi(...) unbound psi4.CIWavefunction method

soccpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
psi4.CIWavefunction.tpdm()

Python Library Documentation: method tpdm

tpdm(...) unbound psi4.CIWavefunction method

tpdm( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> matrix_vector :

docstring

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE tpdm(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
psi4.CIWavefunction.transform_ci_integrals()

Python Library Documentation: method transform_ci_integrals

transform_ci_integrals(...) unbound psi4.CIWavefunction method

transform_ci_integrals( (CIWavefunction)arg1) -> None :

docstring

C++ signature :

void transform_ci_integrals(N3psi5detci14CIWavefunctionE {lvalue})
psi4.CIWavefunction.transform_mcscf_integrals()

Python Library Documentation: method transform_mcscf_integrals

transform_mcscf_integrals(...) unbound psi4.CIWavefunction method

transform_mcscf_integrals( (CIWavefunction)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void transform_mcscf_integrals(N3psi5detci14CIWavefunctionE {lvalue},b)

CUHF

psi4.CUHF.Ca()

Python Library Documentation: method Ca

Ca(...) unbound psi4.CUHF method

Ca( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
psi4.CUHF.Ca_subset()

Python Library Documentation: method Ca_subset

Ca_subset(...) unbound psi4.CUHF method

Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.CUHF.Cb()

Python Library Documentation: method Cb

Cb(...) unbound psi4.CUHF method

Cb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
psi4.CUHF.Cb_subset()

Python Library Documentation: method Cb_subset

Cb_subset(...) unbound psi4.CUHF method

Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.CUHF.Da()

Python Library Documentation: method Da

Da(...) unbound psi4.CUHF method

Da( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
psi4.CUHF.Db()

Python Library Documentation: method Db

Db(...) unbound psi4.CUHF method

Db( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
psi4.CUHF.Fa()

Python Library Documentation: method Fa

Fa(...) unbound psi4.CUHF method

Fa( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
psi4.CUHF.Fb()

Python Library Documentation: method Fb

Fb(...) unbound psi4.CUHF method

Fb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
psi4.CUHF.X()

Python Library Documentation: method X

X(...) unbound psi4.CUHF method

X( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
psi4.CUHF.add_postiteration_callback()

Python Library Documentation: method add_postiteration_callback

add_postiteration_callback(...) unbound psi4.CUHF method

add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.CUHF.add_preiteration_callback()

Python Library Documentation: method add_preiteration_callback

add_preiteration_callback(...) unbound psi4.CUHF method

add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.CUHF.alpha_orbital_space()

Python Library Documentation: method alpha_orbital_space

alpha_orbital_space(...) unbound psi4.CUHF method

alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.CUHF.aotoso()

Python Library Documentation: method aotoso

aotoso(...) unbound psi4.CUHF method

aotoso( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
psi4.CUHF.atomic_point_charges()

Python Library Documentation: method atomic_point_charges

atomic_point_charges(...) unbound psi4.CUHF method

atomic_point_charges( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
psi4.CUHF.basisset()

Python Library Documentation: method basisset

basisset(...) unbound psi4.CUHF method

basisset( (Wavefunction)arg1) -> BasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
psi4.CUHF.beta_orbital_space()

Python Library Documentation: method beta_orbital_space

beta_orbital_space(...) unbound psi4.CUHF method

beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.CUHF.compute_energy()

Python Library Documentation: method compute_energy

compute_energy(...) unbound psi4.CUHF method

compute_energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d compute_energy(N3psi12WavefunctionE {lvalue})
psi4.CUHF.compute_gradient()

Python Library Documentation: method compute_gradient

compute_gradient(...) unbound psi4.CUHF method

compute_gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
psi4.CUHF.deep_copy()

Python Library Documentation: method deep_copy

deep_copy(...) unbound psi4.CUHF method

deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.CUHF.doccpi()

Python Library Documentation: method doccpi

doccpi(...) unbound psi4.CUHF method

doccpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
psi4.CUHF.energy()

Python Library Documentation: method energy

energy(...) unbound psi4.CUHF method

energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d energy(N3psi12WavefunctionE {lvalue})
psi4.CUHF.epsilon_a()

Python Library Documentation: method epsilon_a

epsilon_a(...) unbound psi4.CUHF method

epsilon_a( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
psi4.CUHF.epsilon_a_subset()

Python Library Documentation: method epsilon_a_subset

epsilon_a_subset(...) unbound psi4.CUHF method

epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.CUHF.epsilon_b()

Python Library Documentation: method epsilon_b

epsilon_b(...) unbound psi4.CUHF method

epsilon_b( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
psi4.CUHF.epsilon_b_subset()

Python Library Documentation: method epsilon_b_subset

epsilon_b_subset(...) unbound psi4.CUHF method

epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.CUHF.frequencies()

Python Library Documentation: method frequencies

frequencies(...) unbound psi4.CUHF method

frequencies( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
psi4.CUHF.frzcpi()

Python Library Documentation: method frzcpi

frzcpi(...) unbound psi4.CUHF method

frzcpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
psi4.CUHF.frzvpi()

Python Library Documentation: method frzvpi

frzvpi(...) unbound psi4.CUHF method

frzvpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
psi4.CUHF.gradient()

Python Library Documentation: method gradient

gradient(...) unbound psi4.CUHF method

gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
psi4.CUHF.hessian()

Python Library Documentation: method hessian

hessian(...) unbound psi4.CUHF method

hessian( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
psi4.CUHF.molecule()

Python Library Documentation: method molecule

molecule(...) unbound psi4.CUHF method

molecule( (Wavefunction)arg1) -> Molecule :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
psi4.CUHF.nalpha()

Python Library Documentation: method nalpha

nalpha(...) unbound psi4.CUHF method

nalpha( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nalpha(N3psi12WavefunctionE {lvalue})

nalpha( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nalpha(N3psi12WavefunctionE {lvalue})
psi4.CUHF.nalphapi()

Python Library Documentation: method nalphapi

nalphapi(...) unbound psi4.CUHF method

nalphapi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
psi4.CUHF.name()

Python Library Documentation: method name

name(...) unbound psi4.CUHF method

name( (Wavefunction)arg1) -> str :

The level of theory this wavefunction corresponds to.

C++ signature :

Ss name(N3psi12WavefunctionE {lvalue})
psi4.CUHF.nbeta()

Python Library Documentation: method nbeta

nbeta(...) unbound psi4.CUHF method

nbeta( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nbeta(N3psi12WavefunctionE {lvalue})

nbeta( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nbeta(N3psi12WavefunctionE {lvalue})
psi4.CUHF.nbetapi()

Python Library Documentation: method nbetapi

nbetapi(...) unbound psi4.CUHF method

nbetapi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
psi4.CUHF.nfrzc()

Python Library Documentation: method nfrzc

nfrzc(...) unbound psi4.CUHF method

nfrzc( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nfrzc(N3psi12WavefunctionE {lvalue})
psi4.CUHF.nirrep()

Python Library Documentation: method nirrep

nirrep(...) unbound psi4.CUHF method

nirrep( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nirrep(N3psi12WavefunctionE {lvalue})
psi4.CUHF.nmo()

Python Library Documentation: method nmo

nmo(...) unbound psi4.CUHF method

nmo( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nmo(N3psi12WavefunctionE {lvalue})
psi4.CUHF.nmopi()

Python Library Documentation: method nmopi

nmopi(...) unbound psi4.CUHF method

nmopi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
psi4.CUHF.normalmodes()

Python Library Documentation: method normalmodes

normalmodes(...) unbound psi4.CUHF method

normalmodes( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
psi4.CUHF.nso()

Python Library Documentation: method nso

nso(...) unbound psi4.CUHF method

nso( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nso(N3psi12WavefunctionE {lvalue})
psi4.CUHF.nsopi()

Python Library Documentation: method nsopi

nsopi(...) unbound psi4.CUHF method

nsopi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
psi4.CUHF.occupation_a()

Python Library Documentation: method occupation_a

occupation_a(...) unbound psi4.CUHF method

occupation_a( (HF)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
psi4.CUHF.occupation_b()

Python Library Documentation: method occupation_b

occupation_b(...) unbound psi4.CUHF method

occupation_b( (HF)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
psi4.CUHF.reference_wavefunction()

Python Library Documentation: method reference_wavefunction

reference_wavefunction(...) unbound psi4.CUHF method

reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :

docstring

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
psi4.CUHF.same_a_b_dens()

Python Library Documentation: method same_a_b_dens

same_a_b_dens(...) unbound psi4.CUHF method

same_a_b_dens( (Wavefunction)arg1) -> bool :

docstring

C++ signature :

b same_a_b_dens(N3psi12WavefunctionE {lvalue})
psi4.CUHF.same_a_b_orbs()

Python Library Documentation: method same_a_b_orbs

same_a_b_orbs(...) unbound psi4.CUHF method

same_a_b_orbs( (Wavefunction)arg1) -> bool :

docstring

C++ signature :

b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
psi4.CUHF.semicanonicalize()

Python Library Documentation: method semicanonicalize

semicanonicalize(...) unbound psi4.CUHF method

semicanonicalize( (HF)arg1) -> None :

docstring

C++ signature :

void semicanonicalize(N3psi3scf2HFE {lvalue})
psi4.CUHF.set_frequencies()

Python Library Documentation: method set_frequencies

set_frequencies(...) unbound psi4.CUHF method

set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :

docstring

C++ signature :

void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
psi4.CUHF.set_gradient()

Python Library Documentation: method set_gradient

set_gradient(...) unbound psi4.CUHF method

set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
psi4.CUHF.set_hessian()

Python Library Documentation: method set_hessian

set_hessian(...) unbound psi4.CUHF method

set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
psi4.CUHF.set_reference_wavefunction()

Python Library Documentation: method set_reference_wavefunction

set_reference_wavefunction(...) unbound psi4.CUHF method

set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.CUHF.shallow_copy()

Python Library Documentation: method shallow_copy

shallow_copy(...) unbound psi4.CUHF method

shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.CUHF.sobasisset()

Python Library Documentation: method sobasisset

sobasisset(...) unbound psi4.CUHF method

sobasisset( (Wavefunction)arg1) -> SOBasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
psi4.CUHF.soccpi()

Python Library Documentation: method soccpi

soccpi(...) unbound psi4.CUHF method

soccpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})

CdSalcList

psi4.CdSalcList.matrix()

Python Library Documentation: method matrix

matrix(...) unbound psi4.CdSalcList method

matrix( (CdSalcList)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE matrix(N3psi10CdSalcListE {lvalue})
psi4.CdSalcList.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.CdSalcList method

print_out( (CdSalcList)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi10CdSalcListE {lvalue})

CorrelationFactor

psi4.CorrelationFactor.set_params()

Python Library Documentation: method set_params

set_params(...) unbound psi4.CorrelationFactor method

set_params( (CorrelationFactor)arg1, (Vector)arg2, (Vector)arg3) -> None :

docstring

C++ signature :

void set_params(N3psi17CorrelationFactorE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)

CubeProperties

psi4.CubeProperties.compute_properties()

Python Library Documentation: method compute_properties

compute_properties(...) unbound psi4.CubeProperties method

compute_properties( (CubeProperties)arg1) -> None :

docstring

C++ signature :

void compute_properties(N3psi14CubePropertiesE {lvalue})

DFChargeFitter

psi4.DFChargeFitter.d()

Python Library Documentation: method d

d(...) unbound psi4.DFChargeFitter method

d( (DFChargeFitter)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE d(N3psi14DFChargeFitterE {lvalue})
psi4.DFChargeFitter.fit()

Python Library Documentation: method fit

fit(...) unbound psi4.DFChargeFitter method

fit( (DFChargeFitter)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE fit(N3psi14DFChargeFitterE {lvalue})
psi4.DFChargeFitter.setAuxiliary()

Python Library Documentation: method setAuxiliary

setAuxiliary(...) unbound psi4.DFChargeFitter method

setAuxiliary( (DFChargeFitter)arg1, (BasisSet)arg2) -> None :

docstring

C++ signature :

void setAuxiliary(N3psi14DFChargeFitterE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE)
psi4.DFChargeFitter.setD()

Python Library Documentation: method setD

setD(...) unbound psi4.DFChargeFitter method

setD( (DFChargeFitter)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void setD(N3psi14DFChargeFitterE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.DFChargeFitter.setPrimary()

Python Library Documentation: method setPrimary

setPrimary(...) unbound psi4.DFChargeFitter method

setPrimary( (DFChargeFitter)arg1, (BasisSet)arg2) -> None :

docstring

C++ signature :

void setPrimary(N3psi14DFChargeFitterE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE)

DFTensor

psi4.DFTensor.Idfmo()

Python Library Documentation: method Idfmo

Idfmo(...) unbound psi4.DFTensor method

Idfmo( (DFTensor)arg1) -> Matrix :

doctsring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Idfmo(N3psi8DFTensorE {lvalue})
psi4.DFTensor.Imo()

Python Library Documentation: method Imo

Imo(...) unbound psi4.DFTensor method

Imo( (DFTensor)arg1) -> Matrix :

doctsring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Imo(N3psi8DFTensorE {lvalue})
psi4.DFTensor.Qmo()

Python Library Documentation: method Qmo

Qmo(...) unbound psi4.DFTensor method

Qmo( (DFTensor)arg1) -> Matrix :

doctsring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Qmo(N3psi8DFTensorE {lvalue})
psi4.DFTensor.Qoo()

Python Library Documentation: method Qoo

Qoo(...) unbound psi4.DFTensor method

Qoo( (DFTensor)arg1) -> Matrix :

doctsring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Qoo(N3psi8DFTensorE {lvalue})
psi4.DFTensor.Qov()

Python Library Documentation: method Qov

Qov(...) unbound psi4.DFTensor method

Qov( (DFTensor)arg1) -> Matrix :

doctsring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Qov(N3psi8DFTensorE {lvalue})
psi4.DFTensor.Qso()

Python Library Documentation: method Qso

Qso(...) unbound psi4.DFTensor method

Qso( (DFTensor)arg1) -> Matrix :

doctsring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Qso(N3psi8DFTensorE {lvalue})
psi4.DFTensor.Qvv()

Python Library Documentation: method Qvv

Qvv(...) unbound psi4.DFTensor method

Qvv( (DFTensor)arg1) -> Matrix :

doctsring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Qvv(N3psi8DFTensorE {lvalue})

Deriv

psi4.Deriv.compute()

Python Library Documentation: method compute

compute(...) unbound psi4.Deriv method

compute( (Deriv)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE compute(N3psi5DerivE {lvalue})
psi4.Deriv.set_deriv_density_backtransformed()

Python Library Documentation: method set_deriv_density_backtransformed

set_deriv_density_backtransformed(...) unbound psi4.Deriv method

set_deriv_density_backtransformed( (Deriv)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_deriv_density_backtransformed(N3psi5DerivE {lvalue},b)
psi4.Deriv.set_ignore_reference()

Python Library Documentation: method set_ignore_reference

set_ignore_reference(...) unbound psi4.Deriv method

set_ignore_reference( (Deriv)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_ignore_reference(N3psi5DerivE {lvalue},b)
psi4.Deriv.set_tpdm_presorted()

Python Library Documentation: method set_tpdm_presorted

set_tpdm_presorted(...) unbound psi4.Deriv method

set_tpdm_presorted( (Deriv)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_tpdm_presorted(N3psi5DerivE {lvalue},b)

DiagonalizeOrder

psi4.DiagonalizeOrder.Ascending()

Python Library Documentation: DiagonalizeOrder in module psi4 object

class DiagonalizeOrder(Boost.Python.enum)

docstring

Method resolution order:
DiagonalizeOrder
Boost.Python.enum
__builtin__.int
__builtin__.object

Data and other attributes defined here:

Ascending = psi4.DiagonalizeOrder.Ascending

Descending = psi4.DiagonalizeOrder.Descending

names = {‘Ascending’: psi4.DiagonalizeOrder.Ascending, ‘Descending’: p...

values = {1: psi4.DiagonalizeOrder.Ascending, 3: psi4.DiagonalizeOrder...

———————————————————————-
Methods inherited from Boost.Python.enum:

__repr__(...)
x.__repr__() <==> repr(x)

__str__(...)
x.__str__() <==> str(x)

———————————————————————-
Data descriptors inherited from Boost.Python.enum:

name

———————————————————————-
Methods inherited from __builtin__.int:

__abs__(...)
x.__abs__() <==> abs(x)

__add__(...)
x.__add__(y) <==> x+y

__and__(...)
x.__and__(y) <==> x&y

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__coerce__(...)
x.__coerce__(y) <==> coerce(x, y)

__div__(...)
x.__div__(y) <==> x/y

__divmod__(...)
x.__divmod__(y) <==> divmod(x, y)

__float__(...)
x.__float__() <==> float(x)

__floordiv__(...)
x.__floordiv__(y) <==> x//y

__format__(...)

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getnewargs__(...)

__hash__(...)
x.__hash__() <==> hash(x)

__hex__(...)
x.__hex__() <==> hex(x)

__index__(...)
x[y:z] <==> x[y.__index__():z.__index__()]

__int__(...)
x.__int__() <==> int(x)

__invert__(...)
x.__invert__() <==> ~x

__long__(...)
x.__long__() <==> long(x)

__lshift__(...)
x.__lshift__(y) <==> x<<y

__mod__(...)
x.__mod__(y) <==> x%y

__mul__(...)
x.__mul__(y) <==> x*y

__neg__(...)
x.__neg__() <==> -x

__nonzero__(...)
x.__nonzero__() <==> x != 0

__oct__(...)
x.__oct__() <==> oct(x)

__or__(...)
x.__or__(y) <==> x|y

__pos__(...)
x.__pos__() <==> +x

__pow__(...)
x.__pow__(y[, z]) <==> pow(x, y[, z])

__radd__(...)
x.__radd__(y) <==> y+x

__rand__(...)
x.__rand__(y) <==> y&x

__rdiv__(...)
x.__rdiv__(y) <==> y/x

__rdivmod__(...)
x.__rdivmod__(y) <==> divmod(y, x)

__rfloordiv__(...)
x.__rfloordiv__(y) <==> y//x

__rlshift__(...)
x.__rlshift__(y) <==> y<<x

__rmod__(...)
x.__rmod__(y) <==> y%x

__rmul__(...)
x.__rmul__(y) <==> y*x

__ror__(...)
x.__ror__(y) <==> y|x

__rpow__(...)
y.__rpow__(x[, z]) <==> pow(x, y[, z])

__rrshift__(...)
x.__rrshift__(y) <==> y>>x

__rshift__(...)
x.__rshift__(y) <==> x>>y

__rsub__(...)
x.__rsub__(y) <==> y-x

__rtruediv__(...)
x.__rtruediv__(y) <==> y/x

__rxor__(...)
x.__rxor__(y) <==> y^x

__sub__(...)
x.__sub__(y) <==> x-y

__truediv__(...)
x.__truediv__(y) <==> x/y

__trunc__(...)
Truncating an Integral returns itself.

__xor__(...)
x.__xor__(y) <==> x^y

bit_length(...)
int.bit_length() -> int

Number of bits necessary to represent self in binary.
>>> bin(37)
‘0b100101’
>>> (37).bit_length()
6

conjugate(...)
Returns self, the complex conjugate of any int.

———————————————————————-
Data descriptors inherited from __builtin__.int:

denominator
the denominator of a rational number in lowest terms

imag
the imaginary part of a complex number

numerator
the numerator of a rational number in lowest terms

real
the real part of a complex number

———————————————————————-
Data and other attributes inherited from __builtin__.int:

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T
psi4.DiagonalizeOrder.Descending()

Python Library Documentation: DiagonalizeOrder in module psi4 object

class DiagonalizeOrder(Boost.Python.enum)

docstring

Method resolution order:
DiagonalizeOrder
Boost.Python.enum
__builtin__.int
__builtin__.object

Data and other attributes defined here:

Ascending = psi4.DiagonalizeOrder.Ascending

Descending = psi4.DiagonalizeOrder.Descending

names = {‘Ascending’: psi4.DiagonalizeOrder.Ascending, ‘Descending’: p...

values = {1: psi4.DiagonalizeOrder.Ascending, 3: psi4.DiagonalizeOrder...

———————————————————————-
Methods inherited from Boost.Python.enum:

__repr__(...)
x.__repr__() <==> repr(x)

__str__(...)
x.__str__() <==> str(x)

———————————————————————-
Data descriptors inherited from Boost.Python.enum:

name

———————————————————————-
Methods inherited from __builtin__.int:

__abs__(...)
x.__abs__() <==> abs(x)

__add__(...)
x.__add__(y) <==> x+y

__and__(...)
x.__and__(y) <==> x&y

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__coerce__(...)
x.__coerce__(y) <==> coerce(x, y)

__div__(...)
x.__div__(y) <==> x/y

__divmod__(...)
x.__divmod__(y) <==> divmod(x, y)

__float__(...)
x.__float__() <==> float(x)

__floordiv__(...)
x.__floordiv__(y) <==> x//y

__format__(...)

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getnewargs__(...)

__hash__(...)
x.__hash__() <==> hash(x)

__hex__(...)
x.__hex__() <==> hex(x)

__index__(...)
x[y:z] <==> x[y.__index__():z.__index__()]

__int__(...)
x.__int__() <==> int(x)

__invert__(...)
x.__invert__() <==> ~x

__long__(...)
x.__long__() <==> long(x)

__lshift__(...)
x.__lshift__(y) <==> x<<y

__mod__(...)
x.__mod__(y) <==> x%y

__mul__(...)
x.__mul__(y) <==> x*y

__neg__(...)
x.__neg__() <==> -x

__nonzero__(...)
x.__nonzero__() <==> x != 0

__oct__(...)
x.__oct__() <==> oct(x)

__or__(...)
x.__or__(y) <==> x|y

__pos__(...)
x.__pos__() <==> +x

__pow__(...)
x.__pow__(y[, z]) <==> pow(x, y[, z])

__radd__(...)
x.__radd__(y) <==> y+x

__rand__(...)
x.__rand__(y) <==> y&x

__rdiv__(...)
x.__rdiv__(y) <==> y/x

__rdivmod__(...)
x.__rdivmod__(y) <==> divmod(y, x)

__rfloordiv__(...)
x.__rfloordiv__(y) <==> y//x

__rlshift__(...)
x.__rlshift__(y) <==> y<<x

__rmod__(...)
x.__rmod__(y) <==> y%x

__rmul__(...)
x.__rmul__(y) <==> y*x

__ror__(...)
x.__ror__(y) <==> y|x

__rpow__(...)
y.__rpow__(x[, z]) <==> pow(x, y[, z])

__rrshift__(...)
x.__rrshift__(y) <==> y>>x

__rshift__(...)
x.__rshift__(y) <==> x>>y

__rsub__(...)
x.__rsub__(y) <==> y-x

__rtruediv__(...)
x.__rtruediv__(y) <==> y/x

__rxor__(...)
x.__rxor__(y) <==> y^x

__sub__(...)
x.__sub__(y) <==> x-y

__truediv__(...)
x.__truediv__(y) <==> x/y

__trunc__(...)
Truncating an Integral returns itself.

__xor__(...)
x.__xor__(y) <==> x^y

bit_length(...)
int.bit_length() -> int

Number of bits necessary to represent self in binary.
>>> bin(37)
‘0b100101’
>>> (37).bit_length()
6

conjugate(...)
Returns self, the complex conjugate of any int.

———————————————————————-
Data descriptors inherited from __builtin__.int:

denominator
the denominator of a rational number in lowest terms

imag
the imaginary part of a complex number

numerator
the numerator of a rational number in lowest terms

real
the real part of a complex number

———————————————————————-
Data and other attributes inherited from __builtin__.int:

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T
psi4.DiagonalizeOrder.bit_length()

Python Library Documentation: method_descriptor

bit_length(...)

int.bit_length() -> int

Number of bits necessary to represent self in binary.

>>> bin(37)

‘0b100101’

>>> (37).bit_length()

6

psi4.DiagonalizeOrder.conjugate()

Python Library Documentation: method_descriptor

conjugate(...)

Returns self, the complex conjugate of any int.
psi4.DiagonalizeOrder.denominator()

Python Library Documentation: getset descriptor __builtin__.int.denominator

denominator

the denominator of a rational number in lowest terms
psi4.DiagonalizeOrder.imag()

Python Library Documentation: getset descriptor __builtin__.int.imag

imag

the imaginary part of a complex number
psi4.DiagonalizeOrder.name()

Python Library Documentation: member descriptor Boost.Python.enum.name

name

psi4.DiagonalizeOrder.names()

Python Library Documentation: dict object

class dict(object)

dict() -> new empty dictionary
dict(mapping) -> new dictionary initialized from a mapping object’s
(key, value) pairs
dict(iterable) -> new dictionary initialized as if via:
d = {}
for k, v in iterable:
d[k] = v
dict(**kwargs) -> new dictionary initialized with the name=value pairs
in the keyword argument list. For example: dict(one=1, two=2)

Methods defined here:

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__contains__(...)
D.__contains__(k) -> True if D has a key k, else False

__delitem__(...)
x.__delitem__(y) <==> del x[y]

__eq__(...)
x.__eq__(y) <==> x==y

__ge__(...)
x.__ge__(y) <==> x>=y

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getitem__(...)
x.__getitem__(y) <==> x[y]

__gt__(...)
x.__gt__(y) <==> x>y

__init__(...)
x.__init__(...) initializes x; see help(type(x)) for signature

__iter__(...)
x.__iter__() <==> iter(x)

__le__(...)
x.__le__(y) <==> x<=y

__len__(...)
x.__len__() <==> len(x)

__lt__(...)
x.__lt__(y) <==> x<y

__ne__(...)
x.__ne__(y) <==> x!=y

__repr__(...)
x.__repr__() <==> repr(x)

__setitem__(...)
x.__setitem__(i, y) <==> x[i]=y

__sizeof__(...)
D.__sizeof__() -> size of D in memory, in bytes

clear(...)
D.clear() -> None. Remove all items from D.

copy(...)
D.copy() -> a shallow copy of D

fromkeys(...)
dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.
v defaults to None.

get(...)
D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.

has_key(...)
D.has_key(k) -> True if D has a key k, else False

items(...)
D.items() -> list of D’s (key, value) pairs, as 2-tuples

iteritems(...)
D.iteritems() -> an iterator over the (key, value) items of D

iterkeys(...)
D.iterkeys() -> an iterator over the keys of D

itervalues(...)
D.itervalues() -> an iterator over the values of D

keys(...)
D.keys() -> list of D’s keys

pop(...)
D.pop(k[,d]) -> v, remove specified key and return the corresponding value.
If key is not found, d is returned if given, otherwise KeyError is raised

popitem(...)
D.popitem() -> (k, v), remove and return some (key, value) pair as a
2-tuple; but raise KeyError if D is empty.

setdefault(...)
D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in D

update(...)
D.update([E, ]**F) -> None. Update D from dict/iterable E and F.
If E present and has a .keys() method, does: for k in E: D[k] = E[k]
If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v
In either case, this is followed by: for k in F: D[k] = F[k]

values(...)
D.values() -> list of D’s values

viewitems(...)
D.viewitems() -> a set-like object providing a view on D’s items

viewkeys(...)
D.viewkeys() -> a set-like object providing a view on D’s keys

viewvalues(...)
D.viewvalues() -> an object providing a view on D’s values

———————————————————————-
Data and other attributes defined here:

__hash__ = None

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T
psi4.DiagonalizeOrder.numerator()

Python Library Documentation: getset descriptor __builtin__.int.numerator

numerator

the numerator of a rational number in lowest terms
psi4.DiagonalizeOrder.real()

Python Library Documentation: getset descriptor __builtin__.int.real

real

the real part of a complex number
psi4.DiagonalizeOrder.values()

Python Library Documentation: dict object

class dict(object)

dict() -> new empty dictionary
dict(mapping) -> new dictionary initialized from a mapping object’s
(key, value) pairs
dict(iterable) -> new dictionary initialized as if via:
d = {}
for k, v in iterable:
d[k] = v
dict(**kwargs) -> new dictionary initialized with the name=value pairs
in the keyword argument list. For example: dict(one=1, two=2)

Methods defined here:

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__contains__(...)
D.__contains__(k) -> True if D has a key k, else False

__delitem__(...)
x.__delitem__(y) <==> del x[y]

__eq__(...)
x.__eq__(y) <==> x==y

__ge__(...)
x.__ge__(y) <==> x>=y

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getitem__(...)
x.__getitem__(y) <==> x[y]

__gt__(...)
x.__gt__(y) <==> x>y

__init__(...)
x.__init__(...) initializes x; see help(type(x)) for signature

__iter__(...)
x.__iter__() <==> iter(x)

__le__(...)
x.__le__(y) <==> x<=y

__len__(...)
x.__len__() <==> len(x)

__lt__(...)
x.__lt__(y) <==> x<y

__ne__(...)
x.__ne__(y) <==> x!=y

__repr__(...)
x.__repr__() <==> repr(x)

__setitem__(...)
x.__setitem__(i, y) <==> x[i]=y

__sizeof__(...)
D.__sizeof__() -> size of D in memory, in bytes

clear(...)
D.clear() -> None. Remove all items from D.

copy(...)
D.copy() -> a shallow copy of D

fromkeys(...)
dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.
v defaults to None.

get(...)
D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.

has_key(...)
D.has_key(k) -> True if D has a key k, else False

items(...)
D.items() -> list of D’s (key, value) pairs, as 2-tuples

iteritems(...)
D.iteritems() -> an iterator over the (key, value) items of D

iterkeys(...)
D.iterkeys() -> an iterator over the keys of D

itervalues(...)
D.itervalues() -> an iterator over the values of D

keys(...)
D.keys() -> list of D’s keys

pop(...)
D.pop(k[,d]) -> v, remove specified key and return the corresponding value.
If key is not found, d is returned if given, otherwise KeyError is raised

popitem(...)
D.popitem() -> (k, v), remove and return some (key, value) pair as a
2-tuple; but raise KeyError if D is empty.

setdefault(...)
D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in D

update(...)
D.update([E, ]**F) -> None. Update D from dict/iterable E and F.
If E present and has a .keys() method, does: for k in E: D[k] = E[k]
If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v
In either case, this is followed by: for k in F: D[k] = F[k]

values(...)
D.values() -> list of D’s values

viewitems(...)
D.viewitems() -> a set-like object providing a view on D’s items

viewkeys(...)
D.viewkeys() -> a set-like object providing a view on D’s keys

viewvalues(...)
D.viewvalues() -> an object providing a view on D’s values

———————————————————————-
Data and other attributes defined here:

__hash__ = None

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T

Dimension

psi4.Dimension.from_list()

Python Library Documentation: method _dimension_from_list in module p4util.numpy_helper

_dimension_from_list(self, dims, name=’New Dimension’) method of Boost.Python.class instance

Builds a psi4.Dimension object from a python list or tuple. If a dimension

object is passed a copy will be returned.

psi4.Dimension.init()

Python Library Documentation: method init

init(...) unbound psi4.Dimension method

init( (Dimension)arg1, (str)arg2, (int)arg3) -> None :

Re-initializes the dimension object

C++ signature :

void init(N3psi9DimensionE {lvalue},Ss,i)
psi4.Dimension.n()

Python Library Documentation: method n

n(...) unbound psi4.Dimension method

n( (Dimension)arg1) -> int :

The order of the dimension

C++ signature :

i n(N3psi9DimensionE {lvalue})
psi4.Dimension.name()

Python Library Documentation: property

The name of the dimension. Used in printing.
psi4.Dimension.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.Dimension method

print_out( (Dimension)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi9DimensionE {lvalue})
psi4.Dimension.to_tuple()

Python Library Documentation: method _dimension_to_tuple in module p4util.numpy_helper

_dimension_to_tuple(dim) unbound psi4.Dimension method

Converts a psi4.Dimension object to a tuple.

DipoleInt

psi4.DipoleInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.DipoleInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.DipoleInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.DipoleInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.DipoleInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.DipoleInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.DipoleInt.py_buffer()

Python Library Documentation: property

docstring
psi4.DipoleInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.DipoleInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.DipoleInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

Dispersion

psi4.Dispersion.a1()

Python Library Documentation: method a1

a1(...) unbound psi4.Dispersion method

a1( (Dispersion)arg1) -> float :

docstring

C++ signature :

d a1(N3psi10DispersionE {lvalue})
psi4.Dispersion.a2()

Python Library Documentation: method a2

a2(...) unbound psi4.Dispersion method

a2( (Dispersion)arg1) -> float :

docstring

C++ signature :

d a2(N3psi10DispersionE {lvalue})
psi4.Dispersion.bibtex()

Python Library Documentation: method bibtex

bibtex(...) unbound psi4.Dispersion method

bibtex( (Dispersion)arg1) -> str :

Get the BibTeX key for the literature reference.

C++ signature :

Ss bibtex(N3psi10DispersionE {lvalue})
psi4.Dispersion.build()

Python Library Documentation: built-in function build

build(...)

build( (str)arg1, (float)arg2, (float)arg3, (float)arg4, (float)arg5) -> Dispersion :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10DispersionEEE build(Ss,d,d,d,d)
psi4.Dispersion.citation()

Python Library Documentation: method citation

citation(...) unbound psi4.Dispersion method

citation( (Dispersion)arg1) -> str :

docstring

C++ signature :

Ss citation(N3psi10DispersionE {lvalue})
psi4.Dispersion.compute_energy()

Python Library Documentation: method compute_energy

compute_energy(...) unbound psi4.Dispersion method

compute_energy( (Dispersion)arg1, (Molecule)arg2) -> float :

docstring

C++ signature :

d compute_energy(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.Dispersion.compute_gradient()

Python Library Documentation: method compute_gradient

compute_gradient(...) unbound psi4.Dispersion method

compute_gradient( (Dispersion)arg1, (Molecule)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.Dispersion.compute_hessian()

Python Library Documentation: method compute_hessian

compute_hessian(...) unbound psi4.Dispersion method

compute_hessian( (Dispersion)arg1, (Molecule)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE compute_hessian(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.Dispersion.d()

Python Library Documentation: method d

d(...) unbound psi4.Dispersion method

d( (Dispersion)arg1) -> float :

docstring

C++ signature :

d d(N3psi10DispersionE {lvalue})
psi4.Dispersion.description()

Python Library Documentation: method description

description(...) unbound psi4.Dispersion method

description( (Dispersion)arg1) -> str :

docstring

C++ signature :

Ss description(N3psi10DispersionE {lvalue})
psi4.Dispersion.name()

Python Library Documentation: method name

name(...) unbound psi4.Dispersion method

name( (Dispersion)arg1) -> str :

docstring

C++ signature :

Ss name(N3psi10DispersionE {lvalue})
psi4.Dispersion.print_energy()

Python Library Documentation: method print_energy

print_energy(...) unbound psi4.Dispersion method

print_energy( (Dispersion)arg1, (Molecule)arg2) -> str :

docstring

C++ signature :

Ss print_energy(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.Dispersion.print_gradient()

Python Library Documentation: method print_gradient

print_gradient(...) unbound psi4.Dispersion method

print_gradient( (Dispersion)arg1, (Molecule)arg2) -> str :

docstring

C++ signature :

Ss print_gradient(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.Dispersion.print_hessian()

Python Library Documentation: method print_hessian

print_hessian(...) unbound psi4.Dispersion method

print_hessian( (Dispersion)arg1, (Molecule)arg2) -> str :

docstring

C++ signature :

Ss print_hessian(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.Dispersion.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.Dispersion method

print_out( (Dispersion)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi10DispersionE {lvalue})
psi4.Dispersion.s6()

Python Library Documentation: method s6

s6(...) unbound psi4.Dispersion method

s6( (Dispersion)arg1) -> float :

docstring

C++ signature :

d s6(N3psi10DispersionE {lvalue})
psi4.Dispersion.s8()

Python Library Documentation: method s8

s8(...) unbound psi4.Dispersion method

s8( (Dispersion)arg1) -> float :

docstring

C++ signature :

d s8(N3psi10DispersionE {lvalue})
psi4.Dispersion.set_bibtex()

Python Library Documentation: method set_bibtex

set_bibtex(...) unbound psi4.Dispersion method

set_bibtex( (Dispersion)arg1, (str)arg2) -> None :

Set the BibTeX key for the literature reference.

C++ signature :

void set_bibtex(N3psi10DispersionE {lvalue},Ss)
psi4.Dispersion.set_citation()

Python Library Documentation: method set_citation

set_citation(...) unbound psi4.Dispersion method

set_citation( (Dispersion)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_citation(N3psi10DispersionE {lvalue},Ss)
psi4.Dispersion.set_description()

Python Library Documentation: method set_description

set_description(...) unbound psi4.Dispersion method

set_description( (Dispersion)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_description(N3psi10DispersionE {lvalue},Ss)
psi4.Dispersion.set_name()

Python Library Documentation: method set_name

set_name(...) unbound psi4.Dispersion method

set_name( (Dispersion)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_name(N3psi10DispersionE {lvalue},Ss)
psi4.Dispersion.sr6()

Python Library Documentation: method sr6

sr6(...) unbound psi4.Dispersion method

sr6( (Dispersion)arg1) -> float :

docstring

C++ signature :

d sr6(N3psi10DispersionE {lvalue})

DoublePyBuffer

EFP

psi4.EFP.compute()

Python Library Documentation: method compute

compute(...) unbound psi4.EFP method

compute( (EFP)arg1) -> None :

Computes libefp energies and, if active, torque

C++ signature :

void compute(N3psi3efp3EFPE {lvalue})
psi4.EFP.nfragments()

Python Library Documentation: method nfragments

nfragments(...) unbound psi4.EFP method

nfragments( (EFP)arg1) -> int :

Returns the number of EFP fragments in the molecule

C++ signature :

i nfragments(N3psi3efp3EFPE {lvalue})
psi4.EFP.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.EFP method

print_out( (EFP)arg1) -> None :

Prints options settings and EFP and QM geometries

C++ signature :

void print_out(N3psi3efp3EFPE {lvalue})
psi4.EFP.set_qm_atoms()

Python Library Documentation: method set_qm_atoms

set_qm_atoms(...) unbound psi4.EFP method

set_qm_atoms( (EFP)arg1) -> None :

Provides libefp with QM fragment information

C++ signature :

void set_qm_atoms(N3psi3efp3EFPE {lvalue})

ERI

psi4.ERI.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.ERI method

compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :

docstring

C++ signature :

m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
psi4.ERI.py_buffer()

Python Library Documentation: property

docstring
psi4.ERI.py_buffer_object()

Python Library Documentation: property

docstring
psi4.ERI.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.ERI method

set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)

ElectricFieldInt

psi4.ElectricFieldInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.ElectricFieldInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.ElectricFieldInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.ElectricFieldInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.ElectricFieldInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.ElectricFieldInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.ElectricFieldInt.py_buffer()

Python Library Documentation: property

docstring
psi4.ElectricFieldInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.ElectricFieldInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.ElectricFieldInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

ElectrostaticInt

psi4.ElectrostaticInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.ElectrostaticInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.ElectrostaticInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.ElectrostaticInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.ElectrostaticInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.ElectrostaticInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.ElectrostaticInt.py_buffer()

Python Library Documentation: property

docstring
psi4.ElectrostaticInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.ElectrostaticInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.ElectrostaticInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

Environment

ErfComplementERI

psi4.ErfComplementERI.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.ErfComplementERI method

compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :

docstring

C++ signature :

m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
psi4.ErfComplementERI.py_buffer()

Python Library Documentation: property

docstring
psi4.ErfComplementERI.py_buffer_object()

Python Library Documentation: property

docstring
psi4.ErfComplementERI.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.ErfComplementERI method

set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)

ErfERI

psi4.ErfERI.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.ErfERI method

compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :

docstring

C++ signature :

m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
psi4.ErfERI.py_buffer()

Python Library Documentation: property

docstring
psi4.ErfERI.py_buffer_object()

Python Library Documentation: property

docstring
psi4.ErfERI.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.ErfERI method

set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)

ExternalPotential

psi4.ExternalPotential.addBasis()

Python Library Documentation: method addBasis

addBasis(...) unbound psi4.ExternalPotential method

addBasis( (ExternalPotential)arg1, (BasisSet)arg2, (Vector)arg3) -> None :

docstring

C++ signature :

void addBasis(N3psi17ExternalPotentialE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6VectorEEE)
psi4.ExternalPotential.addCharge()

Python Library Documentation: method addCharge

addCharge(...) unbound psi4.ExternalPotential method

addCharge( (ExternalPotential)arg1, (float)arg2, (float)arg3, (float)arg4, (float)arg5) -> None :

docstring

C++ signature :

void addCharge(N3psi17ExternalPotentialE {lvalue},d,d,d,d)
psi4.ExternalPotential.clear()

Python Library Documentation: method clear

clear(...) unbound psi4.ExternalPotential method

clear( (ExternalPotential)arg1) -> None :

docstring

C++ signature :

void clear(N3psi17ExternalPotentialE {lvalue})
psi4.ExternalPotential.computePotentialMatrix()

Python Library Documentation: method computePotentialMatrix

computePotentialMatrix(...) unbound psi4.ExternalPotential method

computePotentialMatrix( (ExternalPotential)arg1, (BasisSet)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE computePotentialMatrix(N3psi17ExternalPotentialE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE)
psi4.ExternalPotential.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.ExternalPotential method

print_out( (ExternalPotential)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi17ExternalPotentialE {lvalue})
psi4.ExternalPotential.setName()

Python Library Documentation: method setName

setName(...) unbound psi4.ExternalPotential method

setName( (ExternalPotential)arg1, (str)arg2) -> None :

docstring

C++ signature :

void setName(N3psi17ExternalPotentialE {lvalue},Ss)

F12

psi4.F12.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.F12 method

compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :

docstring

C++ signature :

m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
psi4.F12.py_buffer()

Python Library Documentation: property

docstring
psi4.F12.py_buffer_object()

Python Library Documentation: property

docstring
psi4.F12.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.F12 method

set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)

F12DoubleCommutator

psi4.F12DoubleCommutator.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.F12DoubleCommutator method

compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :

docstring

C++ signature :

m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
psi4.F12DoubleCommutator.py_buffer()

Python Library Documentation: property

docstring
psi4.F12DoubleCommutator.py_buffer_object()

Python Library Documentation: property

docstring
psi4.F12DoubleCommutator.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.F12DoubleCommutator method

set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)

F12G12

psi4.F12G12.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.F12G12 method

compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :

docstring

C++ signature :

m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
psi4.F12G12.py_buffer()

Python Library Documentation: property

docstring
psi4.F12G12.py_buffer_object()

Python Library Documentation: property

docstring
psi4.F12G12.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.F12G12 method

set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)

F12Squared

psi4.F12Squared.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.F12Squared method

compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :

docstring

C++ signature :

m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
psi4.F12Squared.py_buffer()

Python Library Documentation: property

docstring
psi4.F12Squared.py_buffer_object()

Python Library Documentation: property

docstring
psi4.F12Squared.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.F12Squared method

set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)

FCHKWriter

psi4.FCHKWriter.write()

Python Library Documentation: method write

write(...) unbound psi4.FCHKWriter method

write( (FCHKWriter)arg1, (str)arg2) -> None :

docstring

C++ signature :

void write(N3psi10FCHKWriterE {lvalue},Ss)

FittedSlaterCorrelationFactor

psi4.FittedSlaterCorrelationFactor.exponent()

Python Library Documentation: method exponent

exponent(...) unbound psi4.FittedSlaterCorrelationFactor method

exponent( (FittedSlaterCorrelationFactor)arg1) -> float :

C++ signature :

d exponent(N3psi29FittedSlaterCorrelationFactorE {lvalue})
psi4.FittedSlaterCorrelationFactor.set_params()

Python Library Documentation: method set_params

set_params(...) unbound psi4.FittedSlaterCorrelationFactor method

set_params( (CorrelationFactor)arg1, (Vector)arg2, (Vector)arg3) -> None :

docstring

C++ signature :

void set_params(N3psi17CorrelationFactorE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)

FittingMetric

psi4.FittingMetric.form_QR_inverse()

Python Library Documentation: method form_QR_inverse

form_QR_inverse(...) unbound psi4.FittingMetric method

form_QR_inverse( (FittingMetric)arg1, (float)arg2) -> None :

docstring

C++ signature :

void form_QR_inverse(N3psi13FittingMetricE {lvalue},d)
psi4.FittingMetric.form_cholesky_inverse()

Python Library Documentation: method form_cholesky_inverse

form_cholesky_inverse(...) unbound psi4.FittingMetric method

form_cholesky_inverse( (FittingMetric)arg1) -> None :

docstring

C++ signature :

void form_cholesky_inverse(N3psi13FittingMetricE {lvalue})
psi4.FittingMetric.form_eig_inverse()

Python Library Documentation: method form_eig_inverse

form_eig_inverse(...) unbound psi4.FittingMetric method

form_eig_inverse( (FittingMetric)arg1, (float)arg2) -> None :

docstring

C++ signature :

void form_eig_inverse(N3psi13FittingMetricE {lvalue},d)
psi4.FittingMetric.form_fitting_metric()

Python Library Documentation: method form_fitting_metric

form_fitting_metric(...) unbound psi4.FittingMetric method

form_fitting_metric( (FittingMetric)arg1) -> None :

docstring

C++ signature :

void form_fitting_metric(N3psi13FittingMetricE {lvalue})
psi4.FittingMetric.form_full_inverse()

Python Library Documentation: method form_full_inverse

form_full_inverse(...) unbound psi4.FittingMetric method

form_full_inverse( (FittingMetric)arg1) -> None :

docstring

C++ signature :

void form_full_inverse(N3psi13FittingMetricE {lvalue})
psi4.FittingMetric.get_algorithm()

Python Library Documentation: method get_algorithm

get_algorithm(...) unbound psi4.FittingMetric method

get_algorithm( (FittingMetric)arg1) -> str :

docstring

C++ signature :

Ss get_algorithm(N3psi13FittingMetricE {lvalue})
psi4.FittingMetric.get_metric()

Python Library Documentation: method get_metric

get_metric(...) unbound psi4.FittingMetric method

get_metric( (FittingMetric)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE get_metric(N3psi13FittingMetricE {lvalue})
psi4.FittingMetric.get_pivots()

Python Library Documentation: method get_pivots

get_pivots(...) unbound psi4.FittingMetric method

get_pivots( (FittingMetric)arg1) -> IntVector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi9IntVectorEEE get_pivots(N3psi13FittingMetricE {lvalue})
psi4.FittingMetric.get_reverse_pivots()

Python Library Documentation: method get_reverse_pivots

get_reverse_pivots(...) unbound psi4.FittingMetric method

get_reverse_pivots( (FittingMetric)arg1) -> IntVector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi9IntVectorEEE get_reverse_pivots(N3psi13FittingMetricE {lvalue})
psi4.FittingMetric.is_inverted()

Python Library Documentation: method is_inverted

is_inverted(...) unbound psi4.FittingMetric method

is_inverted( (FittingMetric)arg1) -> bool :

docstring

C++ signature :

b is_inverted(N3psi13FittingMetricE {lvalue})
psi4.FittingMetric.is_poisson()

Python Library Documentation: method is_poisson

is_poisson(...) unbound psi4.FittingMetric method

is_poisson( (FittingMetric)arg1) -> bool :

docstring

C++ signature :

b is_poisson(N3psi13FittingMetricE {lvalue})

Functional

psi4.Functional.alpha()

Python Library Documentation: method alpha

alpha(...) unbound psi4.Functional method

alpha( (Functional)arg1) -> float :

docstring

C++ signature :

d alpha(N3psi10FunctionalE {lvalue})
psi4.Functional.build_base()

Python Library Documentation: built-in function build_base

build_base(...)

build_base( (str)arg1) -> Functional :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10FunctionalEEE build_base(Ss)
psi4.Functional.citation()

Python Library Documentation: method citation

citation(...) unbound psi4.Functional method

citation( (Functional)arg1) -> str :

docstring

C++ signature :

Ss citation(N3psi10FunctionalE {lvalue})
psi4.Functional.description()

Python Library Documentation: method description

description(...) unbound psi4.Functional method

description( (Functional)arg1) -> str :

docstring

C++ signature :

Ss description(N3psi10FunctionalE {lvalue})
psi4.Functional.is_gga()

Python Library Documentation: method is_gga

is_gga(...) unbound psi4.Functional method

is_gga( (Functional)arg1) -> bool :

docstring

C++ signature :

b is_gga(N3psi10FunctionalE {lvalue})
psi4.Functional.is_lrc()

Python Library Documentation: method is_lrc

is_lrc(...) unbound psi4.Functional method

is_lrc( (Functional)arg1) -> bool :

docstring

C++ signature :

b is_lrc(N3psi10FunctionalE {lvalue})
psi4.Functional.is_meta()

Python Library Documentation: method is_meta

is_meta(...) unbound psi4.Functional method

is_meta( (Functional)arg1) -> bool :

docstring

C++ signature :

b is_meta(N3psi10FunctionalE {lvalue})
psi4.Functional.lsda_cutoff()

Python Library Documentation: method lsda_cutoff

lsda_cutoff(...) unbound psi4.Functional method

lsda_cutoff( (Functional)arg1) -> float :

docstring

C++ signature :

d lsda_cutoff(N3psi10FunctionalE {lvalue})
psi4.Functional.meta_cutoff()

Python Library Documentation: method meta_cutoff

meta_cutoff(...) unbound psi4.Functional method

meta_cutoff( (Functional)arg1) -> float :

docstring

C++ signature :

d meta_cutoff(N3psi10FunctionalE {lvalue})
psi4.Functional.name()

Python Library Documentation: method name

name(...) unbound psi4.Functional method

name( (Functional)arg1) -> str :

docstring

C++ signature :

Ss name(N3psi10FunctionalE {lvalue})
psi4.Functional.omega()

Python Library Documentation: method omega

omega(...) unbound psi4.Functional method

omega( (Functional)arg1) -> float :

docstring

C++ signature :

d omega(N3psi10FunctionalE {lvalue})
psi4.Functional.print_detail()

Python Library Documentation: method print_detail

print_detail(...) unbound psi4.Functional method

print_detail( (SuperFunctional)arg1, (int)arg2) -> None :

docstring

C++ signature :

void print_detail(N3psi15SuperFunctionalE {lvalue},i)
psi4.Functional.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.Functional method

print_out( (Functional)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi10FunctionalE {lvalue})
psi4.Functional.set_alpha()

Python Library Documentation: method set_alpha

set_alpha(...) unbound psi4.Functional method

set_alpha( (Functional)arg1, (float)arg2) -> None :

docstring

C++ signature :

void set_alpha(N3psi10FunctionalE {lvalue},d)
psi4.Functional.set_citation()

Python Library Documentation: method set_citation

set_citation(...) unbound psi4.Functional method

set_citation( (Functional)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_citation(N3psi10FunctionalE {lvalue},Ss)
psi4.Functional.set_description()

Python Library Documentation: method set_description

set_description(...) unbound psi4.Functional method

set_description( (Functional)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_description(N3psi10FunctionalE {lvalue},Ss)
psi4.Functional.set_gga()

Python Library Documentation: method set_gga

set_gga(...) unbound psi4.Functional method

set_gga( (Functional)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_gga(N3psi10FunctionalE {lvalue},b)
psi4.Functional.set_lsda_cutoff()

Python Library Documentation: method set_lsda_cutoff

set_lsda_cutoff(...) unbound psi4.Functional method

set_lsda_cutoff( (Functional)arg1, (float)arg2) -> None :

docstring

C++ signature :

void set_lsda_cutoff(N3psi10FunctionalE {lvalue},d)
psi4.Functional.set_meta()

Python Library Documentation: method set_meta

set_meta(...) unbound psi4.Functional method

set_meta( (Functional)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_meta(N3psi10FunctionalE {lvalue},b)
psi4.Functional.set_meta_cutoff()

Python Library Documentation: method set_meta_cutoff

set_meta_cutoff(...) unbound psi4.Functional method

set_meta_cutoff( (Functional)arg1, (float)arg2) -> None :

docstring

C++ signature :

void set_meta_cutoff(N3psi10FunctionalE {lvalue},d)
psi4.Functional.set_name()

Python Library Documentation: method set_name

set_name(...) unbound psi4.Functional method

set_name( (Functional)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_name(N3psi10FunctionalE {lvalue},Ss)
psi4.Functional.set_omega()

Python Library Documentation: method set_omega

set_omega(...) unbound psi4.Functional method

set_omega( (Functional)arg1, (float)arg2) -> None :

docstring

C++ signature :

void set_omega(N3psi10FunctionalE {lvalue},d)
psi4.Functional.set_parameter()

Python Library Documentation: method set_parameter

set_parameter(...) unbound psi4.Functional method

set_parameter( (Functional)arg1, (str)arg2, (float)arg3) -> None :

docstring

C++ signature :

void set_parameter(N3psi10FunctionalE {lvalue},Ss,d)

Gaussian94BasisSetParser

GaussianShell

psi4.GaussianShell.AMCHAR()

Python Library Documentation: property

docstring
psi4.GaussianShell.am()

Python Library Documentation: property

docstring
psi4.GaussianShell.amchar()

Python Library Documentation: property

docstring
psi4.GaussianShell.coef()

Python Library Documentation: method coef

coef(...) unbound psi4.GaussianShell method

coef( (GaussianShell)arg1, (int)arg2) -> float :

docstring

C++ signature :

d coef(N3psi13GaussianShellE {lvalue},i)
psi4.GaussianShell.erd_coef()

Python Library Documentation: method erd_coef

erd_coef(...) unbound psi4.GaussianShell method

erd_coef( (GaussianShell)arg1, (int)arg2) -> float :

docstring

C++ signature :

d erd_coef(N3psi13GaussianShellE {lvalue},i)
psi4.GaussianShell.exp()

Python Library Documentation: method exp

exp(...) unbound psi4.GaussianShell method

exp( (GaussianShell)arg1, (int)arg2) -> float :

Returns the exponent of the given primitive

C++ signature :

d exp(N3psi13GaussianShellE {lvalue},i)
psi4.GaussianShell.function_index()

Python Library Documentation: property

Basis function index where this shell starts.
psi4.GaussianShell.is_cartesian()

Python Library Documentation: method is_cartesian

is_cartesian(...) unbound psi4.GaussianShell method

is_cartesian( (GaussianShell)arg1) -> bool :

docstring

C++ signature :

b is_cartesian(N3psi13GaussianShellE {lvalue})
psi4.GaussianShell.is_pure()

Python Library Documentation: method is_pure

is_pure(...) unbound psi4.GaussianShell method

is_pure( (GaussianShell)arg1) -> bool :

docstring

C++ signature :

b is_pure(N3psi13GaussianShellE {lvalue})
psi4.GaussianShell.ncartesian()

Python Library Documentation: property

docstring
psi4.GaussianShell.ncenter()

Python Library Documentation: property

docstring
psi4.GaussianShell.nfunction()

Python Library Documentation: property

docstring
psi4.GaussianShell.nprimitive()

Python Library Documentation: property

docstring
psi4.GaussianShell.original_coef()

Python Library Documentation: method original_coef

original_coef(...) unbound psi4.GaussianShell method

original_coef( (GaussianShell)arg1, (int)arg2) -> float :

docstring

C++ signature :

d original_coef(N3psi13GaussianShellE {lvalue},i)

GeometryUnits

psi4.GeometryUnits.Angstrom()

Python Library Documentation: GeometryUnits in module psi4 object

class GeometryUnits(Boost.Python.enum)

docstring

Method resolution order:
GeometryUnits
Boost.Python.enum
__builtin__.int
__builtin__.object

Data and other attributes defined here:

Angstrom = psi4.GeometryUnits.Angstrom

Bohr = psi4.GeometryUnits.Bohr

names = {‘Angstrom’: psi4.GeometryUnits.Angstrom, ‘Bohr’: psi4.Geometr...

values = {0: psi4.GeometryUnits.Angstrom, 1: psi4.GeometryUnits.Bohr}

———————————————————————-
Methods inherited from Boost.Python.enum:

__repr__(...)
x.__repr__() <==> repr(x)

__str__(...)
x.__str__() <==> str(x)

———————————————————————-
Data descriptors inherited from Boost.Python.enum:

name

———————————————————————-
Methods inherited from __builtin__.int:

__abs__(...)
x.__abs__() <==> abs(x)

__add__(...)
x.__add__(y) <==> x+y

__and__(...)
x.__and__(y) <==> x&y

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__coerce__(...)
x.__coerce__(y) <==> coerce(x, y)

__div__(...)
x.__div__(y) <==> x/y

__divmod__(...)
x.__divmod__(y) <==> divmod(x, y)

__float__(...)
x.__float__() <==> float(x)

__floordiv__(...)
x.__floordiv__(y) <==> x//y

__format__(...)

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getnewargs__(...)

__hash__(...)
x.__hash__() <==> hash(x)

__hex__(...)
x.__hex__() <==> hex(x)

__index__(...)
x[y:z] <==> x[y.__index__():z.__index__()]

__int__(...)
x.__int__() <==> int(x)

__invert__(...)
x.__invert__() <==> ~x

__long__(...)
x.__long__() <==> long(x)

__lshift__(...)
x.__lshift__(y) <==> x<<y

__mod__(...)
x.__mod__(y) <==> x%y

__mul__(...)
x.__mul__(y) <==> x*y

__neg__(...)
x.__neg__() <==> -x

__nonzero__(...)
x.__nonzero__() <==> x != 0

__oct__(...)
x.__oct__() <==> oct(x)

__or__(...)
x.__or__(y) <==> x|y

__pos__(...)
x.__pos__() <==> +x

__pow__(...)
x.__pow__(y[, z]) <==> pow(x, y[, z])

__radd__(...)
x.__radd__(y) <==> y+x

__rand__(...)
x.__rand__(y) <==> y&x

__rdiv__(...)
x.__rdiv__(y) <==> y/x

__rdivmod__(...)
x.__rdivmod__(y) <==> divmod(y, x)

__rfloordiv__(...)
x.__rfloordiv__(y) <==> y//x

__rlshift__(...)
x.__rlshift__(y) <==> y<<x

__rmod__(...)
x.__rmod__(y) <==> y%x

__rmul__(...)
x.__rmul__(y) <==> y*x

__ror__(...)
x.__ror__(y) <==> y|x

__rpow__(...)
y.__rpow__(x[, z]) <==> pow(x, y[, z])

__rrshift__(...)
x.__rrshift__(y) <==> y>>x

__rshift__(...)
x.__rshift__(y) <==> x>>y

__rsub__(...)
x.__rsub__(y) <==> y-x

__rtruediv__(...)
x.__rtruediv__(y) <==> y/x

__rxor__(...)
x.__rxor__(y) <==> y^x

__sub__(...)
x.__sub__(y) <==> x-y

__truediv__(...)
x.__truediv__(y) <==> x/y

__trunc__(...)
Truncating an Integral returns itself.

__xor__(...)
x.__xor__(y) <==> x^y

bit_length(...)
int.bit_length() -> int

Number of bits necessary to represent self in binary.
>>> bin(37)
‘0b100101’
>>> (37).bit_length()
6

conjugate(...)
Returns self, the complex conjugate of any int.

———————————————————————-
Data descriptors inherited from __builtin__.int:

denominator
the denominator of a rational number in lowest terms

imag
the imaginary part of a complex number

numerator
the numerator of a rational number in lowest terms

real
the real part of a complex number

———————————————————————-
Data and other attributes inherited from __builtin__.int:

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T
psi4.GeometryUnits.Bohr()

Python Library Documentation: GeometryUnits in module psi4 object

class GeometryUnits(Boost.Python.enum)

docstring

Method resolution order:
GeometryUnits
Boost.Python.enum
__builtin__.int
__builtin__.object

Data and other attributes defined here:

Angstrom = psi4.GeometryUnits.Angstrom

Bohr = psi4.GeometryUnits.Bohr

names = {‘Angstrom’: psi4.GeometryUnits.Angstrom, ‘Bohr’: psi4.Geometr...

values = {0: psi4.GeometryUnits.Angstrom, 1: psi4.GeometryUnits.Bohr}

———————————————————————-
Methods inherited from Boost.Python.enum:

__repr__(...)
x.__repr__() <==> repr(x)

__str__(...)
x.__str__() <==> str(x)

———————————————————————-
Data descriptors inherited from Boost.Python.enum:

name

———————————————————————-
Methods inherited from __builtin__.int:

__abs__(...)
x.__abs__() <==> abs(x)

__add__(...)
x.__add__(y) <==> x+y

__and__(...)
x.__and__(y) <==> x&y

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__coerce__(...)
x.__coerce__(y) <==> coerce(x, y)

__div__(...)
x.__div__(y) <==> x/y

__divmod__(...)
x.__divmod__(y) <==> divmod(x, y)

__float__(...)
x.__float__() <==> float(x)

__floordiv__(...)
x.__floordiv__(y) <==> x//y

__format__(...)

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getnewargs__(...)

__hash__(...)
x.__hash__() <==> hash(x)

__hex__(...)
x.__hex__() <==> hex(x)

__index__(...)
x[y:z] <==> x[y.__index__():z.__index__()]

__int__(...)
x.__int__() <==> int(x)

__invert__(...)
x.__invert__() <==> ~x

__long__(...)
x.__long__() <==> long(x)

__lshift__(...)
x.__lshift__(y) <==> x<<y

__mod__(...)
x.__mod__(y) <==> x%y

__mul__(...)
x.__mul__(y) <==> x*y

__neg__(...)
x.__neg__() <==> -x

__nonzero__(...)
x.__nonzero__() <==> x != 0

__oct__(...)
x.__oct__() <==> oct(x)

__or__(...)
x.__or__(y) <==> x|y

__pos__(...)
x.__pos__() <==> +x

__pow__(...)
x.__pow__(y[, z]) <==> pow(x, y[, z])

__radd__(...)
x.__radd__(y) <==> y+x

__rand__(...)
x.__rand__(y) <==> y&x

__rdiv__(...)
x.__rdiv__(y) <==> y/x

__rdivmod__(...)
x.__rdivmod__(y) <==> divmod(y, x)

__rfloordiv__(...)
x.__rfloordiv__(y) <==> y//x

__rlshift__(...)
x.__rlshift__(y) <==> y<<x

__rmod__(...)
x.__rmod__(y) <==> y%x

__rmul__(...)
x.__rmul__(y) <==> y*x

__ror__(...)
x.__ror__(y) <==> y|x

__rpow__(...)
y.__rpow__(x[, z]) <==> pow(x, y[, z])

__rrshift__(...)
x.__rrshift__(y) <==> y>>x

__rshift__(...)
x.__rshift__(y) <==> x>>y

__rsub__(...)
x.__rsub__(y) <==> y-x

__rtruediv__(...)
x.__rtruediv__(y) <==> y/x

__rxor__(...)
x.__rxor__(y) <==> y^x

__sub__(...)
x.__sub__(y) <==> x-y

__truediv__(...)
x.__truediv__(y) <==> x/y

__trunc__(...)
Truncating an Integral returns itself.

__xor__(...)
x.__xor__(y) <==> x^y

bit_length(...)
int.bit_length() -> int

Number of bits necessary to represent self in binary.
>>> bin(37)
‘0b100101’
>>> (37).bit_length()
6

conjugate(...)
Returns self, the complex conjugate of any int.

———————————————————————-
Data descriptors inherited from __builtin__.int:

denominator
the denominator of a rational number in lowest terms

imag
the imaginary part of a complex number

numerator
the numerator of a rational number in lowest terms

real
the real part of a complex number

———————————————————————-
Data and other attributes inherited from __builtin__.int:

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T
psi4.GeometryUnits.bit_length()

Python Library Documentation: method_descriptor

bit_length(...)

int.bit_length() -> int

Number of bits necessary to represent self in binary.

>>> bin(37)

‘0b100101’

>>> (37).bit_length()

6

psi4.GeometryUnits.conjugate()

Python Library Documentation: method_descriptor

conjugate(...)

Returns self, the complex conjugate of any int.
psi4.GeometryUnits.denominator()

Python Library Documentation: getset descriptor __builtin__.int.denominator

denominator

the denominator of a rational number in lowest terms
psi4.GeometryUnits.imag()

Python Library Documentation: getset descriptor __builtin__.int.imag

imag

the imaginary part of a complex number
psi4.GeometryUnits.name()

Python Library Documentation: member descriptor Boost.Python.enum.name

name

psi4.GeometryUnits.names()

Python Library Documentation: dict object

class dict(object)

dict() -> new empty dictionary
dict(mapping) -> new dictionary initialized from a mapping object’s
(key, value) pairs
dict(iterable) -> new dictionary initialized as if via:
d = {}
for k, v in iterable:
d[k] = v
dict(**kwargs) -> new dictionary initialized with the name=value pairs
in the keyword argument list. For example: dict(one=1, two=2)

Methods defined here:

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__contains__(...)
D.__contains__(k) -> True if D has a key k, else False

__delitem__(...)
x.__delitem__(y) <==> del x[y]

__eq__(...)
x.__eq__(y) <==> x==y

__ge__(...)
x.__ge__(y) <==> x>=y

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getitem__(...)
x.__getitem__(y) <==> x[y]

__gt__(...)
x.__gt__(y) <==> x>y

__init__(...)
x.__init__(...) initializes x; see help(type(x)) for signature

__iter__(...)
x.__iter__() <==> iter(x)

__le__(...)
x.__le__(y) <==> x<=y

__len__(...)
x.__len__() <==> len(x)

__lt__(...)
x.__lt__(y) <==> x<y

__ne__(...)
x.__ne__(y) <==> x!=y

__repr__(...)
x.__repr__() <==> repr(x)

__setitem__(...)
x.__setitem__(i, y) <==> x[i]=y

__sizeof__(...)
D.__sizeof__() -> size of D in memory, in bytes

clear(...)
D.clear() -> None. Remove all items from D.

copy(...)
D.copy() -> a shallow copy of D

fromkeys(...)
dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.
v defaults to None.

get(...)
D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.

has_key(...)
D.has_key(k) -> True if D has a key k, else False

items(...)
D.items() -> list of D’s (key, value) pairs, as 2-tuples

iteritems(...)
D.iteritems() -> an iterator over the (key, value) items of D

iterkeys(...)
D.iterkeys() -> an iterator over the keys of D

itervalues(...)
D.itervalues() -> an iterator over the values of D

keys(...)
D.keys() -> list of D’s keys

pop(...)
D.pop(k[,d]) -> v, remove specified key and return the corresponding value.
If key is not found, d is returned if given, otherwise KeyError is raised

popitem(...)
D.popitem() -> (k, v), remove and return some (key, value) pair as a
2-tuple; but raise KeyError if D is empty.

setdefault(...)
D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in D

update(...)
D.update([E, ]**F) -> None. Update D from dict/iterable E and F.
If E present and has a .keys() method, does: for k in E: D[k] = E[k]
If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v
In either case, this is followed by: for k in F: D[k] = F[k]

values(...)
D.values() -> list of D’s values

viewitems(...)
D.viewitems() -> a set-like object providing a view on D’s items

viewkeys(...)
D.viewkeys() -> a set-like object providing a view on D’s keys

viewvalues(...)
D.viewvalues() -> an object providing a view on D’s values

———————————————————————-
Data and other attributes defined here:

__hash__ = None

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T
psi4.GeometryUnits.numerator()

Python Library Documentation: getset descriptor __builtin__.int.numerator

numerator

the numerator of a rational number in lowest terms
psi4.GeometryUnits.real()

Python Library Documentation: getset descriptor __builtin__.int.real

real

the real part of a complex number
psi4.GeometryUnits.values()

Python Library Documentation: dict object

class dict(object)

dict() -> new empty dictionary
dict(mapping) -> new dictionary initialized from a mapping object’s
(key, value) pairs
dict(iterable) -> new dictionary initialized as if via:
d = {}
for k, v in iterable:
d[k] = v
dict(**kwargs) -> new dictionary initialized with the name=value pairs
in the keyword argument list. For example: dict(one=1, two=2)

Methods defined here:

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__contains__(...)
D.__contains__(k) -> True if D has a key k, else False

__delitem__(...)
x.__delitem__(y) <==> del x[y]

__eq__(...)
x.__eq__(y) <==> x==y

__ge__(...)
x.__ge__(y) <==> x>=y

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getitem__(...)
x.__getitem__(y) <==> x[y]

__gt__(...)
x.__gt__(y) <==> x>y

__init__(...)
x.__init__(...) initializes x; see help(type(x)) for signature

__iter__(...)
x.__iter__() <==> iter(x)

__le__(...)
x.__le__(y) <==> x<=y

__len__(...)
x.__len__() <==> len(x)

__lt__(...)
x.__lt__(y) <==> x<y

__ne__(...)
x.__ne__(y) <==> x!=y

__repr__(...)
x.__repr__() <==> repr(x)

__setitem__(...)
x.__setitem__(i, y) <==> x[i]=y

__sizeof__(...)
D.__sizeof__() -> size of D in memory, in bytes

clear(...)
D.clear() -> None. Remove all items from D.

copy(...)
D.copy() -> a shallow copy of D

fromkeys(...)
dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.
v defaults to None.

get(...)
D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.

has_key(...)
D.has_key(k) -> True if D has a key k, else False

items(...)
D.items() -> list of D’s (key, value) pairs, as 2-tuples

iteritems(...)
D.iteritems() -> an iterator over the (key, value) items of D

iterkeys(...)
D.iterkeys() -> an iterator over the keys of D

itervalues(...)
D.itervalues() -> an iterator over the values of D

keys(...)
D.keys() -> list of D’s keys

pop(...)
D.pop(k[,d]) -> v, remove specified key and return the corresponding value.
If key is not found, d is returned if given, otherwise KeyError is raised

popitem(...)
D.popitem() -> (k, v), remove and return some (key, value) pair as a
2-tuple; but raise KeyError if D is empty.

setdefault(...)
D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in D

update(...)
D.update([E, ]**F) -> None. Update D from dict/iterable E and F.
If E present and has a .keys() method, does: for k in E: D[k] = E[k]
If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v
In either case, this is followed by: for k in F: D[k] = F[k]

values(...)
D.values() -> list of D’s values

viewitems(...)
D.viewitems() -> a set-like object providing a view on D’s items

viewkeys(...)
D.viewkeys() -> a set-like object providing a view on D’s keys

viewvalues(...)
D.viewvalues() -> an object providing a view on D’s values

———————————————————————-
Data and other attributes defined here:

__hash__ = None

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T

HF

psi4.HF.Ca()

Python Library Documentation: method Ca

Ca(...) unbound psi4.HF method

Ca( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
psi4.HF.Ca_subset()

Python Library Documentation: method Ca_subset

Ca_subset(...) unbound psi4.HF method

Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.HF.Cb()

Python Library Documentation: method Cb

Cb(...) unbound psi4.HF method

Cb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
psi4.HF.Cb_subset()

Python Library Documentation: method Cb_subset

Cb_subset(...) unbound psi4.HF method

Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.HF.Da()

Python Library Documentation: method Da

Da(...) unbound psi4.HF method

Da( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
psi4.HF.Db()

Python Library Documentation: method Db

Db(...) unbound psi4.HF method

Db( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
psi4.HF.Fa()

Python Library Documentation: method Fa

Fa(...) unbound psi4.HF method

Fa( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
psi4.HF.Fb()

Python Library Documentation: method Fb

Fb(...) unbound psi4.HF method

Fb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
psi4.HF.X()

Python Library Documentation: method X

X(...) unbound psi4.HF method

X( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
psi4.HF.add_postiteration_callback()

Python Library Documentation: method add_postiteration_callback

add_postiteration_callback(...) unbound psi4.HF method

add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.HF.add_preiteration_callback()

Python Library Documentation: method add_preiteration_callback

add_preiteration_callback(...) unbound psi4.HF method

add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.HF.alpha_orbital_space()

Python Library Documentation: method alpha_orbital_space

alpha_orbital_space(...) unbound psi4.HF method

alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.HF.aotoso()

Python Library Documentation: method aotoso

aotoso(...) unbound psi4.HF method

aotoso( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
psi4.HF.atomic_point_charges()

Python Library Documentation: method atomic_point_charges

atomic_point_charges(...) unbound psi4.HF method

atomic_point_charges( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
psi4.HF.basisset()

Python Library Documentation: method basisset

basisset(...) unbound psi4.HF method

basisset( (Wavefunction)arg1) -> BasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
psi4.HF.beta_orbital_space()

Python Library Documentation: method beta_orbital_space

beta_orbital_space(...) unbound psi4.HF method

beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.HF.compute_energy()

Python Library Documentation: method compute_energy

compute_energy(...) unbound psi4.HF method

compute_energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d compute_energy(N3psi12WavefunctionE {lvalue})
psi4.HF.compute_gradient()

Python Library Documentation: method compute_gradient

compute_gradient(...) unbound psi4.HF method

compute_gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
psi4.HF.deep_copy()

Python Library Documentation: method deep_copy

deep_copy(...) unbound psi4.HF method

deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.HF.doccpi()

Python Library Documentation: method doccpi

doccpi(...) unbound psi4.HF method

doccpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
psi4.HF.energy()

Python Library Documentation: method energy

energy(...) unbound psi4.HF method

energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d energy(N3psi12WavefunctionE {lvalue})
psi4.HF.epsilon_a()

Python Library Documentation: method epsilon_a

epsilon_a(...) unbound psi4.HF method

epsilon_a( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
psi4.HF.epsilon_a_subset()

Python Library Documentation: method epsilon_a_subset

epsilon_a_subset(...) unbound psi4.HF method

epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.HF.epsilon_b()

Python Library Documentation: method epsilon_b

epsilon_b(...) unbound psi4.HF method

epsilon_b( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
psi4.HF.epsilon_b_subset()

Python Library Documentation: method epsilon_b_subset

epsilon_b_subset(...) unbound psi4.HF method

epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.HF.frequencies()

Python Library Documentation: method frequencies

frequencies(...) unbound psi4.HF method

frequencies( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
psi4.HF.frzcpi()

Python Library Documentation: method frzcpi

frzcpi(...) unbound psi4.HF method

frzcpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
psi4.HF.frzvpi()

Python Library Documentation: method frzvpi

frzvpi(...) unbound psi4.HF method

frzvpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
psi4.HF.gradient()

Python Library Documentation: method gradient

gradient(...) unbound psi4.HF method

gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
psi4.HF.hessian()

Python Library Documentation: method hessian

hessian(...) unbound psi4.HF method

hessian( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
psi4.HF.molecule()

Python Library Documentation: method molecule

molecule(...) unbound psi4.HF method

molecule( (Wavefunction)arg1) -> Molecule :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
psi4.HF.nalpha()

Python Library Documentation: method nalpha

nalpha(...) unbound psi4.HF method

nalpha( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nalpha(N3psi12WavefunctionE {lvalue})

nalpha( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nalpha(N3psi12WavefunctionE {lvalue})
psi4.HF.nalphapi()

Python Library Documentation: method nalphapi

nalphapi(...) unbound psi4.HF method

nalphapi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
psi4.HF.name()

Python Library Documentation: method name

name(...) unbound psi4.HF method

name( (Wavefunction)arg1) -> str :

The level of theory this wavefunction corresponds to.

C++ signature :

Ss name(N3psi12WavefunctionE {lvalue})
psi4.HF.nbeta()

Python Library Documentation: method nbeta

nbeta(...) unbound psi4.HF method

nbeta( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nbeta(N3psi12WavefunctionE {lvalue})

nbeta( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nbeta(N3psi12WavefunctionE {lvalue})
psi4.HF.nbetapi()

Python Library Documentation: method nbetapi

nbetapi(...) unbound psi4.HF method

nbetapi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
psi4.HF.nfrzc()

Python Library Documentation: method nfrzc

nfrzc(...) unbound psi4.HF method

nfrzc( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nfrzc(N3psi12WavefunctionE {lvalue})
psi4.HF.nirrep()

Python Library Documentation: method nirrep

nirrep(...) unbound psi4.HF method

nirrep( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nirrep(N3psi12WavefunctionE {lvalue})
psi4.HF.nmo()

Python Library Documentation: method nmo

nmo(...) unbound psi4.HF method

nmo( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nmo(N3psi12WavefunctionE {lvalue})
psi4.HF.nmopi()

Python Library Documentation: method nmopi

nmopi(...) unbound psi4.HF method

nmopi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
psi4.HF.normalmodes()

Python Library Documentation: method normalmodes

normalmodes(...) unbound psi4.HF method

normalmodes( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
psi4.HF.nso()

Python Library Documentation: method nso

nso(...) unbound psi4.HF method

nso( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nso(N3psi12WavefunctionE {lvalue})
psi4.HF.nsopi()

Python Library Documentation: method nsopi

nsopi(...) unbound psi4.HF method

nsopi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
psi4.HF.occupation_a()

Python Library Documentation: method occupation_a

occupation_a(...) unbound psi4.HF method

occupation_a( (HF)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
psi4.HF.occupation_b()

Python Library Documentation: method occupation_b

occupation_b(...) unbound psi4.HF method

occupation_b( (HF)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
psi4.HF.reference_wavefunction()

Python Library Documentation: method reference_wavefunction

reference_wavefunction(...) unbound psi4.HF method

reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :

docstring

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
psi4.HF.same_a_b_dens()

Python Library Documentation: method same_a_b_dens

same_a_b_dens(...) unbound psi4.HF method

same_a_b_dens( (Wavefunction)arg1) -> bool :

docstring

C++ signature :

b same_a_b_dens(N3psi12WavefunctionE {lvalue})
psi4.HF.same_a_b_orbs()

Python Library Documentation: method same_a_b_orbs

same_a_b_orbs(...) unbound psi4.HF method

same_a_b_orbs( (Wavefunction)arg1) -> bool :

docstring

C++ signature :

b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
psi4.HF.semicanonicalize()

Python Library Documentation: method semicanonicalize

semicanonicalize(...) unbound psi4.HF method

semicanonicalize( (HF)arg1) -> None :

docstring

C++ signature :

void semicanonicalize(N3psi3scf2HFE {lvalue})
psi4.HF.set_frequencies()

Python Library Documentation: method set_frequencies

set_frequencies(...) unbound psi4.HF method

set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :

docstring

C++ signature :

void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
psi4.HF.set_gradient()

Python Library Documentation: method set_gradient

set_gradient(...) unbound psi4.HF method

set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
psi4.HF.set_hessian()

Python Library Documentation: method set_hessian

set_hessian(...) unbound psi4.HF method

set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
psi4.HF.set_reference_wavefunction()

Python Library Documentation: method set_reference_wavefunction

set_reference_wavefunction(...) unbound psi4.HF method

set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.HF.shallow_copy()

Python Library Documentation: method shallow_copy

shallow_copy(...) unbound psi4.HF method

shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.HF.sobasisset()

Python Library Documentation: method sobasisset

sobasisset(...) unbound psi4.HF method

sobasisset( (Wavefunction)arg1) -> SOBasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
psi4.HF.soccpi()

Python Library Documentation: method soccpi

soccpi(...) unbound psi4.HF method

soccpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})

IO

psi4.IO.change_file_namespace()

Python Library Documentation: built-in function change_file_namespace

change_file_namespace(...)

change_file_namespace( (int)arg1, (str)arg2, (str)arg3) -> None :

docstring

C++ signature :

void change_file_namespace(j,Ss,Ss)
psi4.IO.close()

Python Library Documentation: method close

close(...) unbound psi4.IO method

close( (IO)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void close(N3psi4PSIOE {lvalue},j,i)
psi4.IO.get_default_namespace()

Python Library Documentation: built-in function get_default_namespace

get_default_namespace(...)

get_default_namespace() -> str :

docstring

C++ signature :

Ss get_default_namespace()
psi4.IO.open()

Python Library Documentation: method open

open(...) unbound psi4.IO method

open( (IO)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void open(N3psi4PSIOE {lvalue},j,i)
psi4.IO.open_check()

Python Library Documentation: method open_check

open_check(...) unbound psi4.IO method

open_check( (IO)arg1, (int)arg2) -> int :

docstring

C++ signature :

i open_check(N3psi4PSIOE {lvalue},j)
psi4.IO.rehash()

Python Library Documentation: method rehash

rehash(...) unbound psi4.IO method

rehash( (IO)arg1, (int)arg2) -> None :

docstring

C++ signature :

void rehash(N3psi4PSIOE {lvalue},j)
psi4.IO.set_default_namespace()

Python Library Documentation: built-in function set_default_namespace

set_default_namespace(...)

set_default_namespace( (str)arg1) -> None :

docstring

C++ signature :

void set_default_namespace(Ss)
psi4.IO.set_pid()

Python Library Documentation: method set_pid

set_pid(...) unbound psi4.IO method

set_pid( (IO)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_pid(N3psi4PSIOE {lvalue},Ss)
psi4.IO.shared_object()

Python Library Documentation: built-in function shared_object

shared_object(...)

shared_object() -> IO :

C++ signature :

N5boost10shared_ptrIN3psi4PSIOEEE shared_object()
psi4.IO.state()

Python Library Documentation: method state

state(...) unbound psi4.IO method

state( (IO)arg1) -> int :

docstring

C++ signature :

i state(N3psi4PSIOE {lvalue})
psi4.IO.tocclean()

Python Library Documentation: method tocclean

tocclean(...) unbound psi4.IO method

tocclean( (IO)arg1, (int)arg2, (str)arg3) -> None :

docstring

C++ signature :

void tocclean(N3psi4PSIOE {lvalue},j,PKc)
psi4.IO.tocprint()

Python Library Documentation: method tocprint

tocprint(...) unbound psi4.IO method

tocprint( (IO)arg1, (int)arg2) -> None :

docstring

C++ signature :

void tocprint(N3psi4PSIOE {lvalue},j)
psi4.IO.tocwrite()

Python Library Documentation: method tocwrite

tocwrite(...) unbound psi4.IO method

tocwrite( (IO)arg1, (int)arg2) -> None :

docstring

C++ signature :

void tocwrite(N3psi4PSIOE {lvalue},j)

IOManager

psi4.IOManager.crashclean()

Python Library Documentation: method crashclean

crashclean(...) unbound psi4.IOManager method

crashclean( (IOManager)arg1) -> None :

docstring

C++ signature :

void crashclean(N3psi11PSIOManagerE {lvalue})
psi4.IOManager.get_default_path()

Python Library Documentation: method get_default_path

get_default_path(...) unbound psi4.IOManager method

get_default_path( (IOManager)arg1) -> str :

docstring

C++ signature :

Ss get_default_path(N3psi11PSIOManagerE {lvalue})
psi4.IOManager.get_file_path()

Python Library Documentation: method get_file_path

get_file_path(...) unbound psi4.IOManager method

get_file_path( (IOManager)arg1, (int)arg2) -> str :

docstring

C++ signature :

Ss get_file_path(N3psi11PSIOManagerE {lvalue},i)
psi4.IOManager.mark_file_for_retention()

Python Library Documentation: method mark_file_for_retention

mark_file_for_retention(...) unbound psi4.IOManager method

mark_file_for_retention( (IOManager)arg1, (str)arg2, (bool)arg3) -> None :

docstring

C++ signature :

void mark_file_for_retention(N3psi11PSIOManagerE {lvalue},Ss,b)
psi4.IOManager.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.IOManager method

print_out( (IOManager)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi11PSIOManagerE {lvalue})
psi4.IOManager.psiclean()

Python Library Documentation: method psiclean

psiclean(...) unbound psi4.IOManager method

psiclean( (IOManager)arg1) -> None :

docstring

C++ signature :

void psiclean(N3psi11PSIOManagerE {lvalue})
psi4.IOManager.set_default_path()

Python Library Documentation: method set_default_path

set_default_path(...) unbound psi4.IOManager method

set_default_path( (IOManager)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_default_path(N3psi11PSIOManagerE {lvalue},Ss)
psi4.IOManager.set_specific_path()

Python Library Documentation: method set_specific_path

set_specific_path(...) unbound psi4.IOManager method

set_specific_path( (IOManager)arg1, (int)arg2, (str)arg3) -> None :

docstring

C++ signature :

void set_specific_path(N3psi11PSIOManagerE {lvalue},i,Ss)
psi4.IOManager.set_specific_retention()

Python Library Documentation: method set_specific_retention

set_specific_retention(...) unbound psi4.IOManager method

set_specific_retention( (IOManager)arg1, (int)arg2, (bool)arg3) -> None :

docstring

C++ signature :

void set_specific_retention(N3psi11PSIOManagerE {lvalue},i,b)
psi4.IOManager.shared_object()

Python Library Documentation: built-in function shared_object

shared_object(...)

shared_object() -> IOManager :

docstring

C++ signature :

N5boost10shared_ptrIN3psi11PSIOManagerEEE shared_object()
psi4.IOManager.write_scratch_file()

Python Library Documentation: method write_scratch_file

write_scratch_file(...) unbound psi4.IOManager method

write_scratch_file( (IOManager)arg1, (str)arg2, (str)arg3) -> None :

docstring

C++ signature :

void write_scratch_file(N3psi11PSIOManagerE {lvalue},Ss,Ss)

IntVector

psi4.IntVector.dim()

Python Library Documentation: method dim

dim(...) unbound psi4.IntVector method

dim( (IntVector)arg1, (int)arg2) -> int :

docstring

C++ signature :

i dim(N3psi9IntVectorE {lvalue},i)
psi4.IntVector.get()

Python Library Documentation: method get

get(...) unbound psi4.IntVector method

get( (IntVector)arg1, (int)arg2, (int)arg3) -> int :

docstring

C++ signature :

i get(N3psi9IntVectorE {lvalue},i,i)
psi4.IntVector.nirrep()

Python Library Documentation: method nirrep

nirrep(...) unbound psi4.IntVector method

nirrep( (IntVector)arg1) -> int :

docstring

C++ signature :

i nirrep(N3psi9IntVectorE {lvalue})
psi4.IntVector.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.IntVector method

print_out( (IntVector)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi9IntVectorE {lvalue})
psi4.IntVector.set()

Python Library Documentation: method set

set(...) unbound psi4.IntVector method

set( (IntVector)arg1, (int)arg2, (int)arg3, (int)arg4) -> None :

docstring

C++ signature :

void set(N3psi9IntVectorE {lvalue},i,i,i)

IntegralFactory

psi4.IntegralFactory.ao_angular_momentum()

Python Library Documentation: method ao_angular_momentum

ao_angular_momentum(...) unbound psi4.IntegralFactory method

ao_angular_momentum( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE ao_angular_momentum(N3psi15IntegralFactoryE {lvalue} [,i])
psi4.IntegralFactory.ao_dipole()

Python Library Documentation: method ao_dipole

ao_dipole(...) unbound psi4.IntegralFactory method

ao_dipole( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE ao_dipole(N3psi15IntegralFactoryE {lvalue} [,i])
psi4.IntegralFactory.ao_kinetic()

Python Library Documentation: method ao_kinetic

ao_kinetic(...) unbound psi4.IntegralFactory method

ao_kinetic( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE ao_kinetic(N3psi15IntegralFactoryE {lvalue} [,i])
psi4.IntegralFactory.ao_multipoles()

Python Library Documentation: method ao_multipoles

ao_multipoles(...) unbound psi4.IntegralFactory method

ao_multipoles( (IntegralFactory)arg1, (int)arg2) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE ao_multipoles(N3psi15IntegralFactoryE {lvalue},i)
psi4.IntegralFactory.ao_nabla()

Python Library Documentation: method ao_nabla

ao_nabla(...) unbound psi4.IntegralFactory method

ao_nabla( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE ao_nabla(N3psi15IntegralFactoryE {lvalue} [,i])
psi4.IntegralFactory.ao_overlap()

Python Library Documentation: method ao_overlap

ao_overlap(...) unbound psi4.IntegralFactory method

ao_overlap( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE ao_overlap(N3psi15IntegralFactoryE {lvalue} [,i])
psi4.IntegralFactory.ao_potential()

Python Library Documentation: method ao_potential

ao_potential(...) unbound psi4.IntegralFactory method

ao_potential( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE ao_potential(N3psi15IntegralFactoryE {lvalue} [,i])
psi4.IntegralFactory.ao_pseudospectral()

Python Library Documentation: method ao_pseudospectral

ao_pseudospectral(...) unbound psi4.IntegralFactory method

ao_pseudospectral( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE ao_pseudospectral(N3psi15IntegralFactoryE {lvalue} [,i])
psi4.IntegralFactory.ao_quadrupole()

Python Library Documentation: method ao_quadrupole

ao_quadrupole(...) unbound psi4.IntegralFactory method

ao_quadrupole( (IntegralFactory)arg1) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE ao_quadrupole(N3psi15IntegralFactoryE {lvalue})
psi4.IntegralFactory.ao_traceless_quadrupole()

Python Library Documentation: method ao_traceless_quadrupole

ao_traceless_quadrupole(...) unbound psi4.IntegralFactory method

ao_traceless_quadrupole( (IntegralFactory)arg1) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE ao_traceless_quadrupole(N3psi15IntegralFactoryE {lvalue})
psi4.IntegralFactory.electric_field()

Python Library Documentation: method electric_field

electric_field(...) unbound psi4.IntegralFactory method

electric_field( (IntegralFactory)arg1) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE electric_field(N3psi15IntegralFactoryE {lvalue})
psi4.IntegralFactory.electrostatic()

Python Library Documentation: method electrostatic

electrostatic(...) unbound psi4.IntegralFactory method

electrostatic( (IntegralFactory)arg1) -> OneBodyAOInt :

docstring

C++ signature :

PN3psi12OneBodyAOIntE electrostatic(N3psi15IntegralFactoryE {lvalue})
psi4.IntegralFactory.erf_complement_eri()

Python Library Documentation: method erf_complement_eri

erf_complement_eri(...) unbound psi4.IntegralFactory method

erf_complement_eri( (IntegralFactory)arg1, (float)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :

docstring

C++ signature :

PN3psi12TwoBodyAOIntE erf_complement_eri(N3psi15IntegralFactoryE {lvalue},d [,i [,b]])
psi4.IntegralFactory.erf_eri()

Python Library Documentation: method erf_eri

erf_eri(...) unbound psi4.IntegralFactory method

erf_eri( (IntegralFactory)arg1, (float)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :

docstring

C++ signature :

PN3psi12TwoBodyAOIntE erf_eri(N3psi15IntegralFactoryE {lvalue},d [,i [,b]])
psi4.IntegralFactory.eri()

Python Library Documentation: method eri

eri(...) unbound psi4.IntegralFactory method

eri( (IntegralFactory)arg1 [, (int)arg2 [, (bool)arg3]]) -> TwoBodyAOInt :

docstring

C++ signature :

PN3psi12TwoBodyAOIntE eri(N3psi15IntegralFactoryE {lvalue} [,i [,b]])
psi4.IntegralFactory.f12()

Python Library Documentation: method f12

f12(...) unbound psi4.IntegralFactory method

f12( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :

docstring

C++ signature :

PN3psi12TwoBodyAOIntE f12(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
psi4.IntegralFactory.f12_double_commutator()

Python Library Documentation: method f12_double_commutator

f12_double_commutator(...) unbound psi4.IntegralFactory method

f12_double_commutator( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :

docstring

C++ signature :

PN3psi12TwoBodyAOIntE f12_double_commutator(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
psi4.IntegralFactory.f12_squared()

Python Library Documentation: method f12_squared

f12_squared(...) unbound psi4.IntegralFactory method

f12_squared( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :

docstring

C++ signature :

PN3psi12TwoBodyAOIntE f12_squared(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
psi4.IntegralFactory.f12g12()

Python Library Documentation: method f12g12

f12g12(...) unbound psi4.IntegralFactory method

f12g12( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :

docstring

C++ signature :

PN3psi12TwoBodyAOIntE f12g12(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
psi4.IntegralFactory.overlap_3c()

Python Library Documentation: method overlap_3c

overlap_3c(...) unbound psi4.IntegralFactory method

overlap_3c( (IntegralFactory)arg1) -> ThreeCenterOverlapInt :

docstring

C++ signature :

PN3psi21ThreeCenterOverlapIntE overlap_3c(N3psi15IntegralFactoryE {lvalue})
psi4.IntegralFactory.shells_iterator()

Python Library Documentation: method shells_iterator

shells_iterator(...) unbound psi4.IntegralFactory method

shells_iterator( (IntegralFactory)arg1) -> AOShellCombinationsIterator :

docstring

C++ signature :

PN3psi27AOShellCombinationsIteratorE shells_iterator(N3psi15IntegralFactoryE {lvalue})
psi4.IntegralFactory.so_multipoles()

Python Library Documentation: method so_multipoles

so_multipoles(...) unbound psi4.IntegralFactory method

so_multipoles( (IntegralFactory)arg1, (int)arg2) -> object :

docstring

C++ signature :

PN3psi12OneBodySOIntE so_multipoles(N3psi15IntegralFactoryE {lvalue},i)
psi4.IntegralFactory.so_overlap()

Python Library Documentation: method so_overlap

so_overlap(...) unbound psi4.IntegralFactory method

so_overlap( (IntegralFactory)arg1 [, (int)arg2]) -> object :

docstring

C++ signature :

PN3psi12OneBodySOIntE so_overlap(N3psi15IntegralFactoryE {lvalue} [,i])

JK

psi4.JK.C_left()

Python Library Documentation: method C_left

C_left(...) unbound psi4.JK method

C_left( (JK)arg1) -> matrix_vector :

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue} C_left(N3psi2JKE {lvalue})
psi4.JK.C_right()

Python Library Documentation: method C_right

C_right(...) unbound psi4.JK method

C_right( (JK)arg1) -> matrix_vector :

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue} C_right(N3psi2JKE {lvalue})
psi4.JK.D()

Python Library Documentation: method D

D(...) unbound psi4.JK method

D( (JK)arg1) -> matrix_vector :

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE D(N3psi2JKE {lvalue})
psi4.JK.J()

Python Library Documentation: method J

J(...) unbound psi4.JK method

J( (JK)arg1) -> matrix_vector :

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE J(N3psi2JKE {lvalue})
psi4.JK.K()

Python Library Documentation: method K

K(...) unbound psi4.JK method

K( (JK)arg1) -> matrix_vector :

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE K(N3psi2JKE {lvalue})
psi4.JK.build_JK()

Python Library Documentation: built-in function build_JK

build_JK(...)

build_JK( (BasisSet)arg1) -> JK :

docstring

C++ signature :

N5boost10shared_ptrIN3psi2JKEEE build_JK(N5boost10shared_ptrIN3psi8BasisSetEEE)
psi4.JK.compute()

Python Library Documentation: method compute

compute(...) unbound psi4.JK method

compute( (JK)arg1) -> None :

C++ signature :

void compute(N3psi2JKE {lvalue})
psi4.JK.finalize()

Python Library Documentation: method finalize

finalize(...) unbound psi4.JK method

finalize( (JK)arg1) -> None :

C++ signature :

void finalize(N3psi2JKE {lvalue})
psi4.JK.initialize()

Python Library Documentation: method initialize

initialize(...) unbound psi4.JK method

initialize( (JK)arg1) -> None :

C++ signature :

void initialize(N3psi2JKE {lvalue})
psi4.JK.print_header()

Python Library Documentation: method print_header

print_header(...) unbound psi4.JK method

print_header( (JK)arg1) -> None :

docstring

C++ signature :

void print_header(N3psi2JKE {lvalue})
psi4.JK.wK()

Python Library Documentation: method wK

wK(...) unbound psi4.JK method

wK( (JK)arg1) -> matrix_vector :

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE wK(N3psi2JKE {lvalue})

KineticInt

psi4.KineticInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.KineticInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.KineticInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.KineticInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.KineticInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.KineticInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.KineticInt.py_buffer()

Python Library Documentation: property

docstring
psi4.KineticInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.KineticInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.KineticInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

LaplaceDenominator

psi4.LaplaceDenominator.denominator_occ()

Python Library Documentation: method denominator_occ

denominator_occ(...) unbound psi4.LaplaceDenominator method

denominator_occ( (LaplaceDenominator)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE denominator_occ(N3psi18LaplaceDenominatorE {lvalue})
psi4.LaplaceDenominator.denominator_vir()

Python Library Documentation: method denominator_vir

denominator_vir(...) unbound psi4.LaplaceDenominator method

denominator_vir( (LaplaceDenominator)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE denominator_vir(N3psi18LaplaceDenominatorE {lvalue})

LibParallelHelper

psi4.LibParallelHelper.AddTask()

Python Library Documentation: method AddTask

AddTask(...) unbound psi4.LibParallelHelper method

AddTask( (LibParallelHelper)arg1, (str)arg2, (int)arg3) -> None :

C++ signature :

void AddTask(N3psi11LibParallel17LibParallelHelperE {lvalue},N5boost6python3strE {lvalue},i)
psi4.LibParallelHelper.Begin()

Python Library Documentation: method Begin

Begin(...) unbound psi4.LibParallelHelper method

Begin( (LibParallelHelper)arg1) -> str :

C++ signature :

N5boost6python3strE Begin(N3psi11LibParallel17LibParallelHelperE {lvalue})
psi4.LibParallelHelper.Done()

Python Library Documentation: method Done

Done(...) unbound psi4.LibParallelHelper method

Done( (LibParallelHelper)arg1) -> bool :

C++ signature :

b Done(N3psi11LibParallel17LibParallelHelperE {lvalue})
psi4.LibParallelHelper.MakeJob()

Python Library Documentation: method MakeJob

MakeJob(...) unbound psi4.LibParallelHelper method

MakeJob( (LibParallelHelper)arg1) -> None :

C++ signature :

void MakeJob(N3psi11LibParallel17LibParallelHelperE {lvalue})
psi4.LibParallelHelper.Next()

Python Library Documentation: method Next

Next(...) unbound psi4.LibParallelHelper method

Next( (LibParallelHelper)arg1) -> str :

C++ signature :

N5boost6python3strE Next(N3psi11LibParallel17LibParallelHelperE {lvalue})
psi4.LibParallelHelper.Synch()

Python Library Documentation: method Synch

Synch(...) unbound psi4.LibParallelHelper method

Synch( (LibParallelHelper)arg1, (list)arg2, (int)arg3) -> list :

C++ signature :

N5boost6python4listE Synch(N3psi11LibParallel17LibParallelHelperE {lvalue},N5boost6python4listE {lvalue},i)

Localizer

psi4.Localizer.L()

Python Library Documentation: property

Localized orbital coefficients
psi4.Localizer.U()

Python Library Documentation: property

Orbital rotation matrix
psi4.Localizer.build()

Python Library Documentation: built-in function build

build(...)

build( (str)arg1, (BasisSet)arg2, (Matrix)arg3) -> Localizer :

docstring

C++ signature :

N5boost10shared_ptrIN3psi9LocalizerEEE build(Ss,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.Localizer.converged()

Python Library Documentation: property

Did the localization procedure converge?
psi4.Localizer.localize()

Python Library Documentation: method localize

localize(...) unbound psi4.Localizer method

localize( (Localizer)arg1) -> None :

Perform the localization procedure

C++ signature :

void localize(N3psi9LocalizerE {lvalue})

Matrix

psi4.Matrix.accumulate_product()

Python Library Documentation: method accumulate_product

accumulate_product(...) unbound psi4.Matrix method

accumulate_product( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :

docstring

C++ signature :

void accumulate_product(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.Matrix.add()

Python Library Documentation: method add

add(...) unbound psi4.Matrix method

add( (Matrix)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void add(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.Matrix.add_and_orthogonalize_row()

Python Library Documentation: method add_and_orthogonalize_row

add_and_orthogonalize_row(...) unbound psi4.Matrix method

add_and_orthogonalize_row( (Matrix)arg1, (Vector)arg2) -> bool :

docstring

C++ signature :

b add_and_orthogonalize_row(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE)
psi4.Matrix.array_interfaces()

Python Library Documentation: method array_interfaces

array_interfaces(...) unbound psi4.Matrix method

array_interfaces( (Matrix)arg1) -> list :

docstring

C++ signature :

N5boost6python4listE array_interfaces(N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.Matrix.back_transform()

Python Library Documentation: method back_transform

back_transform(...) unbound psi4.Matrix method

back_transform( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :

docstring

C++ signature :

void back_transform(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.Matrix.canonical_orthogonalization()

Python Library Documentation: method canonical_orthogonalization

canonical_orthogonalization(...) unbound psi4.Matrix method

canonical_orthogonalization( (Matrix)arg1, (float)arg2 [, (Matrix)arg3]) -> Matrix :

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE canonical_orthogonalization(N3psi6MatrixE {lvalue},d [,N5boost10shared_ptrIN3psi6MatrixEEE])
psi4.Matrix.cholesky_factorize()

Python Library Documentation: method cholesky_factorize

cholesky_factorize(...) unbound psi4.Matrix method

cholesky_factorize( (Matrix)arg1) -> None :

docstring

C++ signature :

void cholesky_factorize(N3psi6MatrixE {lvalue})
psi4.Matrix.clone()

Python Library Documentation: method clone

clone(...) unbound psi4.Matrix method

clone( (Matrix)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE clone(N3psi6MatrixE {lvalue})
psi4.Matrix.coldim()

Python Library Documentation: method coldim

coldim(...) unbound psi4.Matrix method

coldim( (Matrix)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE coldim(N3psi6MatrixE {lvalue})
psi4.Matrix.cols()

Python Library Documentation: method cols

cols(...) unbound psi4.Matrix method

cols( (Matrix)arg1, (int)arg2) -> int :

docstring

C++ signature :

i cols(N3psi6MatrixE {lvalue},i)
psi4.Matrix.copy_lower_to_upper()

Python Library Documentation: method copy_lower_to_upper

copy_lower_to_upper(...) unbound psi4.Matrix method

copy_lower_to_upper( (Matrix)arg1) -> None :

docstring

C++ signature :

void copy_lower_to_upper(N3psi6MatrixE {lvalue})
psi4.Matrix.copy_upper_to_lower()

Python Library Documentation: method copy_upper_to_lower

copy_upper_to_lower(...) unbound psi4.Matrix method

copy_upper_to_lower( (Matrix)arg1) -> None :

docstring

C++ signature :

void copy_upper_to_lower(N3psi6MatrixE {lvalue})
psi4.Matrix.diagonalize()

Python Library Documentation: method diagonalize

diagonalize(...) unbound psi4.Matrix method

diagonalize( (Matrix)arg1, (Matrix)arg2, (Vector)arg3, (DiagonalizeOrder)arg4) -> None :

docstring

C++ signature :

void diagonalize(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue},N3psi17diagonalize_orderE)
psi4.Matrix.doublet()

Python Library Documentation: method doublet

doublet(...) unbound psi4.Matrix method

doublet( (Matrix)arg1, (Matrix)arg2, (bool)arg3, (bool)arg4) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE doublet(N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,b,b)
psi4.Matrix.from_array()

Python Library Documentation: method array_to_matrix in module p4util.numpy_helper

array_to_matrix(self, arr, name=’New Matrix’, dim1=None, dim2=None) method of Boost.Python.class instance

Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).

Parameters

arr : array or list of arrays

Numpy array or list of arrays to use as the data for a new psi4.Matrix

name : str

Name to give the new psi4.Matrix

dim1 : list, tuple, or psi4.Dimension (optional)

If a single dense numpy array is given, a dimension can be supplied to

apply irreps to this array. Note that this discards all extra information

given in the matrix besides the diagonal blocks determined by the passed

dimension.

dim2 :

Same as dim1 only if using a Psi4.Dimension object.

Returns

ret : psi4.Vector or psi4.Matrix

Returns the given Psi4 object

Notes

This is a generalized function to convert a NumPy array to

Examples

>>> data = np.random.rand(20)
>>> vector = array_to_matrix(data)
>>> irrep_data = [np.random.rand(2, 2), np.empty(shape=(0,3)), np.random.rand(4, 4)]
>>> matrix = array_to_matrix(irrep_data)
>>> print matrix.rowspi().to_tuple()
>>> (2, 0, 4)
psi4.Matrix.gemm()

Python Library Documentation: method gemm

gemm(...) unbound psi4.Matrix method

gemm( (Matrix)arg1, (bool)arg2, (bool)arg3, (float)arg4, (Matrix)arg5, (Matrix)arg6, (float)arg7) -> None :

docstring

C++ signature :

void gemm(N3psi6MatrixE {lvalue},b,b,d,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,d)
psi4.Matrix.get()

Python Library Documentation: method get

get(...) unbound psi4.Matrix method

get( (Matrix)arg1, (int)arg2, (int)arg3 [, (int)arg4]) -> float :

docstring

C++ signature :

d get(N3psi6MatrixE {lvalue},i,i [,i])
psi4.Matrix.identity()

Python Library Documentation: method identity

identity(...) unbound psi4.Matrix method

identity( (Matrix)arg1) -> None :

docstring

C++ signature :

void identity(N3psi6MatrixE {lvalue})
psi4.Matrix.invert()

Python Library Documentation: method invert

invert(...) unbound psi4.Matrix method

invert( (Matrix)arg1) -> None :

docstring

C++ signature :

void invert(N3psi6MatrixE {lvalue})
psi4.Matrix.load()

Python Library Documentation: method load

load(...) unbound psi4.Matrix method

load( (Matrix)arg1, (str)arg2) -> None :

docstring

C++ signature :

void load(N3psi6MatrixE {lvalue},Ss)
psi4.Matrix.load_mpqc()

Python Library Documentation: method load_mpqc

load_mpqc(...) unbound psi4.Matrix method

load_mpqc( (Matrix)arg1, (str)arg2) -> None :

docstring

C++ signature :

void load_mpqc(N3psi6MatrixE {lvalue},Ss)
psi4.Matrix.name()

Python Library Documentation: method name

name(...) unbound psi4.Matrix method

name( (Matrix)arg1) -> str :

docstring

C++ signature :

Ss name(N3psi6MatrixE {lvalue})
psi4.Matrix.nirrep()

Python Library Documentation: method nirrep

nirrep(...) unbound psi4.Matrix method

nirrep( (Matrix)arg1) -> int :

docstring

C++ signature :

i nirrep(N3psi6MatrixE {lvalue})
psi4.Matrix.np()

Python Library Documentation: property

psi4.Matrix.partial_cholesky_factorize()

Python Library Documentation: method partial_cholesky_factorize

partial_cholesky_factorize(...) unbound psi4.Matrix method

partial_cholesky_factorize( (Matrix)arg1, (float)arg2, (bool)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE partial_cholesky_factorize(N3psi6MatrixE {lvalue},d,b)
psi4.Matrix.power()

Python Library Documentation: method power

power(...) unbound psi4.Matrix method

power( (Matrix)arg1, (float)arg2, (float)arg3) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE power(N3psi6MatrixE {lvalue},d,d)
psi4.Matrix.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.Matrix method

print_out( (Matrix)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi6MatrixE {lvalue})
psi4.Matrix.project_out()

Python Library Documentation: method project_out

project_out(...) unbound psi4.Matrix method

project_out( (Matrix)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void project_out(N3psi6MatrixE {lvalue},N3psi6MatrixE {lvalue})
psi4.Matrix.remove_symmetry()

Python Library Documentation: method remove_symmetry

remove_symmetry(...) unbound psi4.Matrix method

remove_symmetry( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :

docstring

C++ signature :

void remove_symmetry(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.Matrix.rms()

Python Library Documentation: method rms

rms(...) unbound psi4.Matrix method

rms( (Matrix)arg1) -> float :

docstring

C++ signature :

d rms(N3psi6MatrixE {lvalue})
psi4.Matrix.rowdim()

Python Library Documentation: method rowdim

rowdim(...) unbound psi4.Matrix method

rowdim( (Matrix)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE rowdim(N3psi6MatrixE {lvalue})
psi4.Matrix.rows()

Python Library Documentation: method rows

rows(...) unbound psi4.Matrix method

rows( (Matrix)arg1, (int)arg2) -> int :

docstring

C++ signature :

i rows(N3psi6MatrixE {lvalue},i)
psi4.Matrix.save()

Python Library Documentation: method save

save(...) unbound psi4.Matrix method

save( (Matrix)arg1, (str)arg2, (bool)arg3, (bool)arg4, (bool)arg5) -> None :

docstring

C++ signature :

void save(N3psi6MatrixE {lvalue},Ss,b,b,b)
psi4.Matrix.scale()

Python Library Documentation: method scale

scale(...) unbound psi4.Matrix method

scale( (Matrix)arg1, (float)arg2) -> None :

docstring

C++ signature :

void scale(N3psi6MatrixE {lvalue},d)
psi4.Matrix.scale_column()

Python Library Documentation: method scale_column

scale_column(...) unbound psi4.Matrix method

scale_column( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :

docstring

C++ signature :

void scale_column(N3psi6MatrixE {lvalue},i,i,d)
psi4.Matrix.scale_row()

Python Library Documentation: method scale_row

scale_row(...) unbound psi4.Matrix method

scale_row( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :

docstring

C++ signature :

void scale_row(N3psi6MatrixE {lvalue},i,i,d)
psi4.Matrix.schmidt()

Python Library Documentation: method schmidt

schmidt(...) unbound psi4.Matrix method

schmidt( (Matrix)arg1) -> None :

C++ signature :

void schmidt(N3psi6MatrixE {lvalue})
psi4.Matrix.set()

Python Library Documentation: method set

set(...) unbound psi4.Matrix method

set( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :

docstring

C++ signature :

void set(N3psi6MatrixE {lvalue},i,i,d)

set( (Matrix)arg1, (int)arg2, (int)arg3, (int)arg4, (float)arg5) -> None :

docstring

C++ signature :

void set(N3psi6MatrixE {lvalue},i,i,i,d)

set( (Matrix)arg1, (list)arg2) -> None :

docstring

C++ signature :

void set(N3psi6MatrixE {lvalue},N5boost6python4listE)
psi4.Matrix.set_name()

Python Library Documentation: method set_name

set_name(...) unbound psi4.Matrix method

set_name( (Matrix)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_name(N3psi6MatrixE {lvalue},Ss)
psi4.Matrix.shape()

Python Library Documentation: property

psi4.Matrix.subtract()

Python Library Documentation: method subtract

subtract(...) unbound psi4.Matrix method

subtract( (Matrix)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void subtract(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.Matrix.sum_of_squares()

Python Library Documentation: method sum_of_squares

sum_of_squares(...) unbound psi4.Matrix method

sum_of_squares( (Matrix)arg1) -> float :

docstring

C++ signature :

d sum_of_squares(N3psi6MatrixE {lvalue})
psi4.Matrix.symmetrize_gradient()

Python Library Documentation: method symmetrize_gradient

symmetrize_gradient(...) unbound psi4.Matrix method

symmetrize_gradient( (Matrix)arg1, (Molecule)arg2) -> None :

docstring

C++ signature :

void symmetrize_gradient(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
psi4.Matrix.symmetry()

Python Library Documentation: method symmetry

symmetry(...) unbound psi4.Matrix method

symmetry( (Matrix)arg1) -> int :

docstring

C++ signature :

i symmetry(N3psi6MatrixE {lvalue})
psi4.Matrix.to_array()

Python Library Documentation: method to_array in module p4util.numpy_helper

to_array(matrix, copy=True, dense=False) unbound psi4.Matrix method

Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply

consturcts a view.

psi4.Matrix.trace()

Python Library Documentation: method trace

trace(...) unbound psi4.Matrix method

trace( (Matrix)arg1) -> float :

docstring

C++ signature :

d trace(N3psi6MatrixE {lvalue})
psi4.Matrix.transform()

Python Library Documentation: method transform

transform(...) unbound psi4.Matrix method

transform( (Matrix)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void transform(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)

transform( (Matrix)arg1, (Matrix)arg2 [, (Matrix)arg3]) -> None :

docstring

C++ signature :

void transform(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE [,N5boost10shared_ptrIN3psi6MatrixEEE])
psi4.Matrix.vector_dot()

Python Library Documentation: method vector_dot

vector_dot(...) unbound psi4.Matrix method

vector_dot( (Matrix)arg1, (Matrix)arg2) -> float :

docstring

C++ signature :

d vector_dot(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.Matrix.zero()

Python Library Documentation: method zero

zero(...) unbound psi4.Matrix method

zero( (Matrix)arg1) -> None :

docstring

C++ signature :

void zero(N3psi6MatrixE {lvalue})
psi4.Matrix.zero_diagonal()

Python Library Documentation: method zero_diagonal

zero_diagonal(...) unbound psi4.Matrix method

zero_diagonal( (Matrix)arg1) -> None :

docstring

C++ signature :

void zero_diagonal(N3psi6MatrixE {lvalue})
psi4.Matrix.zero_lower()

Python Library Documentation: method zero_lower

zero_lower(...) unbound psi4.Matrix method

zero_lower( (Matrix)arg1) -> None :

docstring

C++ signature :

void zero_lower(N3psi6MatrixE {lvalue})
psi4.Matrix.zero_upper()

Python Library Documentation: method zero_upper

zero_upper(...) unbound psi4.Matrix method

zero_upper( (Matrix)arg1) -> None :

docstring

C++ signature :

void zero_upper(N3psi6MatrixE {lvalue})

MatrixFactory

psi4.MatrixFactory.create_matrix()

Python Library Documentation: method create_matrix

create_matrix(...) unbound psi4.MatrixFactory method

create_matrix( (MatrixFactory)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE create_matrix(N3psi13MatrixFactoryE {lvalue})

create_matrix( (MatrixFactory)arg1, (str)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE create_matrix(N3psi13MatrixFactoryE {lvalue},Ss)
psi4.MatrixFactory.shared_object()

Python Library Documentation: built-in function shared_object

shared_object(...)

shared_object() -> MatrixFactory :

docstring

C++ signature :

N5boost10shared_ptrIN3psi13MatrixFactoryEEE shared_object()

MintsHelper

psi4.MintsHelper.ao_angular_momentum()

Python Library Documentation: method ao_angular_momentum

ao_angular_momentum(...) unbound psi4.MintsHelper method

ao_angular_momentum( (MintsHelper)arg1) -> matrix_vector :

docstring

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE ao_angular_momentum(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.ao_erf_eri()

Python Library Documentation: method ao_erf_eri

ao_erf_eri(...) unbound psi4.MintsHelper method

ao_erf_eri( (MintsHelper)arg1, (float)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_erf_eri(N3psi11MintsHelperE {lvalue},d)
psi4.MintsHelper.ao_eri()

Python Library Documentation: method ao_eri

ao_eri(...) unbound psi4.MintsHelper method

ao_eri( (MintsHelper)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_eri(N3psi11MintsHelperE {lvalue})

ao_eri( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_eri(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
psi4.MintsHelper.ao_eri_shell()

Python Library Documentation: method ao_eri_shell

ao_eri_shell(...) unbound psi4.MintsHelper method

ao_eri_shell( (MintsHelper)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_eri_shell(N3psi11MintsHelperE {lvalue},i,i,i,i)
psi4.MintsHelper.ao_f12()

Python Library Documentation: method ao_f12

ao_f12(...) unbound psi4.MintsHelper method

ao_f12( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_f12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)

ao_f12( (MintsHelper)arg1, (CorrelationFactor)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5, (BasisSet)arg6) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_f12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
psi4.MintsHelper.ao_f12_double_commutator()

Python Library Documentation: method ao_f12_double_commutator

ao_f12_double_commutator(...) unbound psi4.MintsHelper method

ao_f12_double_commutator( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_double_commutator(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)
psi4.MintsHelper.ao_f12_scaled()

Python Library Documentation: method ao_f12_scaled

ao_f12_scaled(...) unbound psi4.MintsHelper method

ao_f12_scaled( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_scaled(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)

ao_f12_scaled( (MintsHelper)arg1, (CorrelationFactor)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5, (BasisSet)arg6) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_scaled(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
psi4.MintsHelper.ao_f12_squared()

Python Library Documentation: method ao_f12_squared

ao_f12_squared(...) unbound psi4.MintsHelper method

ao_f12_squared( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_squared(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)

ao_f12_squared( (MintsHelper)arg1, (CorrelationFactor)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5, (BasisSet)arg6) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_squared(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
psi4.MintsHelper.ao_f12g12()

Python Library Documentation: method ao_f12g12

ao_f12g12(...) unbound psi4.MintsHelper method

ao_f12g12( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_f12g12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)
psi4.MintsHelper.ao_kinetic()

Python Library Documentation: method ao_kinetic

ao_kinetic(...) unbound psi4.MintsHelper method

ao_kinetic( (MintsHelper)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_kinetic(N3psi11MintsHelperE {lvalue})

ao_kinetic( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_kinetic(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
psi4.MintsHelper.ao_nabla()

Python Library Documentation: method ao_nabla

ao_nabla(...) unbound psi4.MintsHelper method

ao_nabla( (MintsHelper)arg1) -> matrix_vector :

docstring

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE ao_nabla(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.ao_overlap()

Python Library Documentation: method ao_overlap

ao_overlap(...) unbound psi4.MintsHelper method

ao_overlap( (MintsHelper)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_overlap(N3psi11MintsHelperE {lvalue})

ao_overlap( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_overlap(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
psi4.MintsHelper.ao_potential()

Python Library Documentation: method ao_potential

ao_potential(...) unbound psi4.MintsHelper method

ao_potential( (MintsHelper)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_potential(N3psi11MintsHelperE {lvalue})

ao_potential( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE ao_potential(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
psi4.MintsHelper.basisset()

Python Library Documentation: method basisset

basisset(...) unbound psi4.MintsHelper method

basisset( (MintsHelper)arg1) -> BasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.cdsalcs()

Python Library Documentation: method cdsalcs

cdsalcs(...) unbound psi4.MintsHelper method

cdsalcs( (MintsHelper)arg1, (int)arg2, (bool)arg3, (bool)arg4) -> CdSalcList :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10CdSalcListEEE cdsalcs(N3psi11MintsHelperE {lvalue},i,b,b)
psi4.MintsHelper.factory()

Python Library Documentation: method factory

factory(...) unbound psi4.MintsHelper method

factory( (MintsHelper)arg1) -> MatrixFactory :

docstring

C++ signature :

N5boost10shared_ptrIN3psi13MatrixFactoryEEE factory(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.integral()

Python Library Documentation: method integral

integral(...) unbound psi4.MintsHelper method

integral( (MintsHelper)arg1) -> IntegralFactory :

docstring

C++ signature :

N5boost10shared_ptrIN3psi15IntegralFactoryEEE integral(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.integrals()

Python Library Documentation: method integrals

integrals(...) unbound psi4.MintsHelper method

integrals( (MintsHelper)arg1) -> None :

docstring

C++ signature :

void integrals(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.integrals_erf()

Python Library Documentation: method integrals_erf

integrals_erf(...) unbound psi4.MintsHelper method

integrals_erf( (MintsHelper)arg1, (float)arg2) -> None :

docstring

C++ signature :

void integrals_erf(N3psi11MintsHelperE {lvalue},d)
psi4.MintsHelper.integrals_erfc()

Python Library Documentation: method integrals_erfc

integrals_erfc(...) unbound psi4.MintsHelper method

integrals_erfc( (MintsHelper)arg1, (float)arg2) -> None :

docstring

C++ signature :

void integrals_erfc(N3psi11MintsHelperE {lvalue},d)
psi4.MintsHelper.mo_erf_eri()

Python Library Documentation: method mo_erf_eri

mo_erf_eri(...) unbound psi4.MintsHelper method

mo_erf_eri( (MintsHelper)arg1, (float)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE mo_erf_eri(N3psi11MintsHelperE {lvalue},d,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.MintsHelper.mo_eri()

Python Library Documentation: method mo_eri

mo_eri(...) unbound psi4.MintsHelper method

mo_eri( (MintsHelper)arg1, (Matrix)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE mo_eri(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.MintsHelper.mo_f12()

Python Library Documentation: method mo_f12

mo_f12(...) unbound psi4.MintsHelper method

mo_f12( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE mo_f12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.MintsHelper.mo_f12_double_commutator()

Python Library Documentation: method mo_f12_double_commutator

mo_f12_double_commutator(...) unbound psi4.MintsHelper method

mo_f12_double_commutator( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE mo_f12_double_commutator(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.MintsHelper.mo_f12_squared()

Python Library Documentation: method mo_f12_squared

mo_f12_squared(...) unbound psi4.MintsHelper method

mo_f12_squared( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE mo_f12_squared(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.MintsHelper.mo_f12g12()

Python Library Documentation: method mo_f12g12

mo_f12g12(...) unbound psi4.MintsHelper method

mo_f12g12( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE mo_f12g12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.MintsHelper.mo_spin_eri()

Python Library Documentation: method mo_spin_eri

mo_spin_eri(...) unbound psi4.MintsHelper method

mo_spin_eri( (MintsHelper)arg1, (Matrix)arg2, (Matrix)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE mo_spin_eri(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.MintsHelper.mo_transform()

Python Library Documentation: method mo_transform

mo_transform(...) unbound psi4.MintsHelper method

mo_transform( (MintsHelper)arg1, (Matrix)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE mo_transform(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.MintsHelper.one_electron_integrals()

Python Library Documentation: method one_electron_integrals

one_electron_integrals(...) unbound psi4.MintsHelper method

one_electron_integrals( (MintsHelper)arg1) -> None :

docstring

C++ signature :

void one_electron_integrals(N3psi11MintsHelperE {lvalue})

one_electron_integrals( (MintsHelper)arg1) -> None :

docstring

C++ signature :

void one_electron_integrals(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.petite_list()

Python Library Documentation: method petite_list

petite_list(...) unbound psi4.MintsHelper method

petite_list( (MintsHelper)arg1) -> PetiteList :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10PetiteListEEE petite_list(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.petite_list1()

Python Library Documentation: method petite_list1

petite_list1(...) unbound psi4.MintsHelper method

petite_list1( (MintsHelper)arg1, (bool)arg2) -> PetiteList :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10PetiteListEEE petite_list1(N3psi11MintsHelperE {lvalue},b)
psi4.MintsHelper.play()

Python Library Documentation: method play

play(...) unbound psi4.MintsHelper method

play( (MintsHelper)arg1) -> None :

docstring

C++ signature :

void play(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.set_print()

Python Library Documentation: method set_print

set_print(...) unbound psi4.MintsHelper method

set_print( (MintsHelper)arg1, (int)arg2) -> None :

docstring

C++ signature :

void set_print(N3psi11MintsHelperE {lvalue},i)
psi4.MintsHelper.so_angular_momentum()

Python Library Documentation: method so_angular_momentum

so_angular_momentum(...) unbound psi4.MintsHelper method

so_angular_momentum( (MintsHelper)arg1) -> matrix_vector :

docstring

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_angular_momentum(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.so_dipole()

Python Library Documentation: method so_dipole

so_dipole(...) unbound psi4.MintsHelper method

so_dipole( (MintsHelper)arg1) -> matrix_vector :

docstring

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_dipole(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.so_kinetic()

Python Library Documentation: method so_kinetic

so_kinetic(...) unbound psi4.MintsHelper method

so_kinetic( (MintsHelper)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE so_kinetic(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.so_nabla()

Python Library Documentation: method so_nabla

so_nabla(...) unbound psi4.MintsHelper method

so_nabla( (MintsHelper)arg1) -> matrix_vector :

docstring

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_nabla(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.so_overlap()

Python Library Documentation: method so_overlap

so_overlap(...) unbound psi4.MintsHelper method

so_overlap( (MintsHelper)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE so_overlap(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.so_potential()

Python Library Documentation: method so_potential

so_potential(...) unbound psi4.MintsHelper method

so_potential( (MintsHelper)arg1, (bool)arg2) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE so_potential(N3psi11MintsHelperE {lvalue},b)
psi4.MintsHelper.so_quadrupole()

Python Library Documentation: method so_quadrupole

so_quadrupole(...) unbound psi4.MintsHelper method

so_quadrupole( (MintsHelper)arg1) -> matrix_vector :

docstring

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_quadrupole(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.so_traceless_quadrupole()

Python Library Documentation: method so_traceless_quadrupole

so_traceless_quadrupole(...) unbound psi4.MintsHelper method

so_traceless_quadrupole( (MintsHelper)arg1) -> matrix_vector :

docstring

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_traceless_quadrupole(N3psi11MintsHelperE {lvalue})
psi4.MintsHelper.sobasisset()

Python Library Documentation: method sobasisset

sobasisset(...) unbound psi4.MintsHelper method

sobasisset( (MintsHelper)arg1) -> SOBasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi11MintsHelperE {lvalue})

MoldenWriter

psi4.MoldenWriter.write()

Python Library Documentation: method write

write(...) unbound psi4.MoldenWriter method

write( (MoldenWriter)arg1, (str)arg2, (Matrix)arg3, (Matrix)arg4, (Vector)arg5, (Vector)arg6, (Vector)arg7, (Vector)arg8) -> None :

docstring

C++ signature :

void write(N3psi12MoldenWriterE {lvalue},Ss,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
psi4.MoldenWriter.writeNO()

Python Library Documentation: method writeNO

writeNO(...) unbound psi4.MoldenWriter method

writeNO( (MoldenWriter)arg1, (str)arg2, (Matrix)arg3, (Matrix)arg4, (Vector)arg5, (Vector)arg6) -> None :

docstring

C++ signature :

void writeNO(N3psi12MoldenWriterE {lvalue},Ss,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)

Molecule

psi4.Molecule.BFS()

Python Library Documentation: method BFS in module molutil

BFS(self) unbound psi4.Molecule method

Perform a breadth-first search (BFS) on the real atoms

in molecule, returning an array of atom indices of fragments.

Relies upon van der Waals radii and so faulty for close

(esp. hydrogen-bonded) fragments. Original code from

Michael S. Marshall.

psi4.Molecule.Z()

Python Library Documentation: method Z

Z(...) unbound psi4.Molecule method

Z( (Molecule)arg1, (int)arg2) -> float :

Nuclear charge of atom

C++ signature :

d Z(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.activate_all_fragments()

Python Library Documentation: method activate_all_fragments

activate_all_fragments(...) unbound psi4.Molecule method

activate_all_fragments( (Molecule)arg1) -> None :

Sets all fragments in the molecule to be active

C++ signature :

void activate_all_fragments(N3psi8MoleculeE {lvalue})
psi4.Molecule.add_atom()

Python Library Documentation: method add_atom

add_atom(...) unbound psi4.Molecule method

add_atom( (Molecule)arg1, (int)arg2, (float)arg3, (float)arg4, (float)arg5, (str)arg6, (float)arg7, (float)arg8, (int)arg9) -> None :

Adds to Molecule arg1 an atom with atomic number arg2, Cartesian coordinates in Bohr (arg3, arg4, arg5), atomic symbol arg6, mass arg7, charge arg8 (optional), and lineno arg9 (optional)

C++ signature :

void add_atom(N3psi8MoleculeE {lvalue},i,d,d,d,PKc,d,d,i)
psi4.Molecule.atom_at_position()

Python Library Documentation: method atom_at_position

atom_at_position(...) unbound psi4.Molecule method

atom_at_position( (Molecule)arg1, (float)arg2, (float)arg3) -> int :

Tests to see if an atom is at the position arg2 with a given tolerance arg3

C++ signature :

i atom_at_position(N3psi8MoleculeE {lvalue},Pd,d)
psi4.Molecule.center_of_mass()

Python Library Documentation: method center_of_mass

center_of_mass(...) unbound psi4.Molecule method

center_of_mass( (Molecule)arg1) -> Vector3 :

Computes center of mass of molecule (does not translate molecule)

C++ signature :

N3psi7Vector3E center_of_mass(N3psi8MoleculeE {lvalue})
psi4.Molecule.charge()

Python Library Documentation: method charge

charge(...) unbound psi4.Molecule method

charge( (Molecule)arg1, (int)arg2) -> float :

Gets charge of atom

C++ signature :

d charge(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.clone()

Python Library Documentation: method clone

clone(...) unbound psi4.Molecule method

clone( (Molecule)arg1) -> Molecule :

Returns a new Molecule identical to arg1

C++ signature :

N3psi8MoleculeE clone(N3psi8MoleculeE {lvalue})
psi4.Molecule.create_molecule_from_string()

Python Library Documentation: built-in function create_molecule_from_string

create_molecule_from_string(...)

create_molecule_from_string( (str)arg1) -> Molecule :

Returns a new Molecule with member data from the geometry string arg1 in psi4 format

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE create_molecule_from_string(Ss)
psi4.Molecule.create_psi4_string_from_molecule()

Python Library Documentation: method create_psi4_string_from_molecule

create_psi4_string_from_molecule(...) unbound psi4.Molecule method

create_psi4_string_from_molecule( (Molecule)arg1) -> str :

Gets a string reexpressing in input format the current states of the molecule

C++ signature :

Ss create_psi4_string_from_molecule(N3psi8MoleculeE {lvalue})
psi4.Molecule.deactivate_all_fragments()

Python Library Documentation: method deactivate_all_fragments

deactivate_all_fragments(...) unbound psi4.Molecule method

deactivate_all_fragments( (Molecule)arg1) -> None :

Sets all fragments in the molecule to be inactive

C++ signature :

void deactivate_all_fragments(N3psi8MoleculeE {lvalue})
psi4.Molecule.extract_subsets()

Python Library Documentation: method extract_subsets

extract_subsets(...) unbound psi4.Molecule method

extract_subsets( (Molecule)arg1, (list)arg2, (list)arg3) -> Molecule :

Returns copy of arg1 with arg2 fragments Real and arg3 fragments Ghost

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},N5boost6python4listE,N5boost6python4listE)

extract_subsets( (Molecule)arg1, (list)arg2, (int)arg3) -> Molecule :

Returns copy of arg1 with arg2 fragments Real and arg3 fragment Ghost

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},N5boost6python4listE,i)

extract_subsets( (Molecule)arg1, (int)arg2, (list)arg3) -> Molecule :

Returns copy of arg1 with arg2 fragment Real and arg3 fragments Ghost

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},i,N5boost6python4listE)

extract_subsets( (Molecule)arg1, (int)arg2, (int)arg3) -> Molecule :

Returns copy of arg1 with arg2 fragment Real and arg3 fragment Ghost

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},i,i)

extract_subsets( (Molecule)arg1, (list)arg2) -> Molecule :

Returns copy of arg1 with arg2 fragments Real

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},N5boost6python4listE)

extract_subsets( (Molecule)arg1, (int)arg2) -> Molecule :

Returns copy of arg1 with arg2 fragment Real

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.find_point_group()

Python Library Documentation: method find_point_group

find_point_group(...) unbound psi4.Molecule method

find_point_group( (Molecule)arg1, (float)arg2) -> PointGroup :

Finds computational molecular point group, user can override this with the symmetry keyword

C++ signature :

N5boost10shared_ptrIN3psi10PointGroupEEE find_point_group(N3psi8MoleculeE {lvalue},d)
psi4.Molecule.fix_com()

Python Library Documentation: method fix_com

fix_com(...) unbound psi4.Molecule method

fix_com( (Molecule)arg1, (bool)arg2) -> None :

Whether to fix the Cartesian position, or to translate to the C.O.M.

C++ signature :

void fix_com(N3psi8MoleculeE {lvalue},b)
psi4.Molecule.fix_orientation()

Python Library Documentation: method fix_orientation

fix_orientation(...) unbound psi4.Molecule method

fix_orientation( (Molecule)arg1, (bool)arg2) -> None :

Fix the orientation at its current frame

C++ signature :

void fix_orientation(N3psi8MoleculeE {lvalue},b)
psi4.Molecule.form_symmetry_information()

Python Library Documentation: method form_symmetry_information

form_symmetry_information(...) unbound psi4.Molecule method

form_symmetry_information( (Molecule)arg1, (float)arg2) -> None :

Uses the point group object obtain by calling point_group()

C++ signature :

void form_symmetry_information(N3psi8MoleculeE {lvalue},d)
psi4.Molecule.geometry()

Python Library Documentation: method geometry

geometry(...) unbound psi4.Molecule method

geometry( (Molecule)arg1) -> Matrix :

Gets the geometry as a (Natom X 3) matrix of coordinates (in Bohr)

C++ signature :

N3psi6MatrixE geometry(N3psi8MoleculeE {lvalue})
psi4.Molecule.get_full_point_group()

Python Library Documentation: method get_full_point_group

get_full_point_group(...) unbound psi4.Molecule method

get_full_point_group( (Molecule)arg1) -> str :

Gets point group name such as C3v or S8

C++ signature :

Ss get_full_point_group(N3psi8MoleculeE {lvalue})
psi4.Molecule.get_variable()

Python Library Documentation: method get_variable

get_variable(...) unbound psi4.Molecule method

get_variable( (Molecule)arg1, (str)arg2) -> float :

Checks if variable arg2 is in the list, sets it to val and returns true if it is, and returns false if not

C++ signature :

d get_variable(N3psi8MoleculeE {lvalue},Ss)
psi4.Molecule.is_variable()

Python Library Documentation: method is_variable

is_variable(...) unbound psi4.Molecule method

is_variable( (Molecule)arg1, (str)arg2) -> bool :

Checks if variable arg2 is in the list, returns true if it is, and returns false if not

C++ signature :

b is_variable(N3psi8MoleculeE {lvalue},Ss)
psi4.Molecule.label()

Python Library Documentation: method label

label(...) unbound psi4.Molecule method

label( (Molecule)arg1, (int)arg2) -> str :

Gets the original label of the atom as given in the input file (C2, H4)

C++ signature :

Ss label(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.mass()

Python Library Documentation: method mass

mass(...) unbound psi4.Molecule method

mass( (Molecule)arg1, (int)arg2) -> float :

Gets mass of atom arg2

C++ signature :

d mass(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.molecular_charge()

Python Library Documentation: method molecular_charge

molecular_charge(...) unbound psi4.Molecule method

molecular_charge( (Molecule)arg1) -> int :

Gets the molecular charge

C++ signature :

i molecular_charge(N3psi8MoleculeE {lvalue})
psi4.Molecule.move_to_com()

Python Library Documentation: method move_to_com

move_to_com(...) unbound psi4.Molecule method

move_to_com( (Molecule)arg1) -> None :

Moves molecule to center of mass

C++ signature :

void move_to_com(N3psi8MoleculeE {lvalue})
psi4.Molecule.multiplicity()

Python Library Documentation: method multiplicity

multiplicity(...) unbound psi4.Molecule method

multiplicity( (Molecule)arg1) -> int :

Gets the multiplicity (defined as 2Ms + 1)

C++ signature :

i multiplicity(N3psi8MoleculeE {lvalue})
psi4.Molecule.name()

Python Library Documentation: method name

name(...) unbound psi4.Molecule method

name( (Molecule)arg1) -> str :

Gets molecule name

C++ signature :

Ss name(N3psi8MoleculeE {lvalue})
psi4.Molecule.natom()

Python Library Documentation: method natom

natom(...) unbound psi4.Molecule method

natom( (Molecule)arg1) -> int :

Number of real atoms

C++ signature :

i natom(N3psi8MoleculeE {lvalue})
psi4.Molecule.nfragments()

Python Library Documentation: method nfragments

nfragments(...) unbound psi4.Molecule method

nfragments( (Molecule)arg1) -> int :

Gets the number of fragments in the molecule

C++ signature :

i nfragments(N3psi8MoleculeE {lvalue})
psi4.Molecule.nuclear_repulsion_energy()

Python Library Documentation: method nuclear_repulsion_energy

nuclear_repulsion_energy(...) unbound psi4.Molecule method

nuclear_repulsion_energy( (Molecule)arg1) -> float :

Computes nuclear repulsion energy

C++ signature :

d nuclear_repulsion_energy(N3psi8MoleculeE {lvalue})
psi4.Molecule.point_group()

Python Library Documentation: method point_group

point_group(...) unbound psi4.Molecule method

point_group( (Molecule)arg1) -> PointGroup :

Returns the current point group object

C++ signature :

N5boost10shared_ptrIN3psi10PointGroupEEE point_group(N3psi8MoleculeE {lvalue})
psi4.Molecule.print_cluster()

Python Library Documentation: method print_cluster

print_cluster(...) unbound psi4.Molecule method

print_cluster( (Molecule)arg1) -> None :

Prints the molecule in Cartesians in input units adding fragment separators

C++ signature :

void print_cluster(N3psi8MoleculeE {lvalue})
psi4.Molecule.print_in_input_format()

Python Library Documentation: method print_in_input_format

print_in_input_format(...) unbound psi4.Molecule method

print_in_input_format( (Molecule)arg1) -> None :

Prints the molecule as Cartesian or ZMatrix entries, just as inputted.

C++ signature :

void print_in_input_format(N3psi8MoleculeE {lvalue})
psi4.Molecule.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.Molecule method

print_out( (Molecule)arg1) -> None :

Prints the molecule in Cartesians in input units

C++ signature :

void print_out(N3psi8MoleculeE {lvalue})
psi4.Molecule.print_out_in_angstrom()

Python Library Documentation: method print_out_in_angstrom

print_out_in_angstrom(...) unbound psi4.Molecule method

print_out_in_angstrom( (Molecule)arg1) -> None :

Prints the molecule in Cartesians in Angstroms

C++ signature :

void print_out_in_angstrom(N3psi8MoleculeE {lvalue})
psi4.Molecule.print_out_in_bohr()

Python Library Documentation: method print_out_in_bohr

print_out_in_bohr(...) unbound psi4.Molecule method

print_out_in_bohr( (Molecule)arg1) -> None :

Prints the molecule in Cartesians in Bohr

C++ signature :

void print_out_in_bohr(N3psi8MoleculeE {lvalue})
psi4.Molecule.reinterpret_coordentry()

Python Library Documentation: method reinterpret_coordentry

reinterpret_coordentry(...) unbound psi4.Molecule method

reinterpret_coordentry( (Molecule)arg1, (bool)arg2) -> None :

Do reinterpret coordinate entries during update_geometry().

C++ signature :

void reinterpret_coordentry(N3psi8MoleculeE {lvalue},b)
psi4.Molecule.reset_point_group()

Python Library Documentation: method reset_point_group

reset_point_group(...) unbound psi4.Molecule method

reset_point_group( (Molecule)arg1, (str)arg2) -> None :

Overrides symmetry from outside the molecule string

C++ signature :

void reset_point_group(N3psi8MoleculeE {lvalue},Ss)
psi4.Molecule.rotational_constants()

Python Library Documentation: method rotational_constants

rotational_constants(...) unbound psi4.Molecule method

rotational_constants( (Molecule)arg1, (float)arg2) -> Vector :

Prints the rotational constants of the molecule

C++ signature :

N3psi6VectorE rotational_constants(N3psi8MoleculeE {lvalue},d)
psi4.Molecule.run_dftd3()

Python Library Documentation: method run_dftd3 in module qcdb.interface_dftd3

run_dftd3(self, func=None, dashlvl=None, dashparam=None, dertype=None, verbose=False) unbound psi4.Molecule method

Function to call Grimme’s dftd3 program (http://toc.uni-muenster.de/DFTD3/)

to compute the -D correction of level dashlvl using parameters for

the functional func. The dictionary dashparam can be used to supply

a full set of dispersion parameters in the absense of func or to supply

individual overrides in the presence of func. Returns energy if dertype is 0,

gradient if dertype is 1, else tuple of energy and gradient if dertype

unspecified. The dftd3 executable must be independently compiled and found in

PATH or PSIPATH.

self may be either a qcdb.Molecule (sensibly) or a psi4.Molecule

(works b/c psi4.Molecule has been extended by this method py-side and

only public interface fns used) or a string that can be instantiated

into a qcdb.Molecule.

psi4.Molecule.save_string_xyz()

Python Library Documentation: method save_string_xyz

save_string_xyz(...) unbound psi4.Molecule method

save_string_xyz( (Molecule)arg1) -> str :

Saves the string of an XYZ file to arg2

C++ signature :

Ss save_string_xyz(N3psi8MoleculeE {lvalue})
psi4.Molecule.save_string_xyz_file()

Python Library Documentation: method save_string_xyz_file

save_string_xyz_file(...) unbound psi4.Molecule method

save_string_xyz_file( (Molecule)arg1) -> str :

Saves an XYZ file to arg2

C++ signature :

Ss save_string_xyz_file(N3psi8MoleculeE {lvalue})
psi4.Molecule.save_xyz_file()

Python Library Documentation: method save_xyz_file

save_xyz_file(...) unbound psi4.Molecule method

save_xyz_file( (Molecule)arg1, (str)arg2, (bool)arg3) -> None :

Saves an XYZ file to arg2

C++ signature :

void save_xyz_file(N3psi8MoleculeE {lvalue},Ss,b)
psi4.Molecule.schoenflies_symbol()

Python Library Documentation: method schoenflies_symbol

schoenflies_symbol(...) unbound psi4.Molecule method

schoenflies_symbol( (Molecule)arg1) -> str :

Returns the Schoenflies symbol

C++ signature :

Ss schoenflies_symbol(N3psi8MoleculeE {lvalue})
psi4.Molecule.set_active_fragment()

Python Library Documentation: method set_active_fragment

set_active_fragment(...) unbound psi4.Molecule method

set_active_fragment( (Molecule)arg1, (int)arg2) -> None :

Sets the specified fragment arg2 to be Real

C++ signature :

void set_active_fragment(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.set_active_fragments()

Python Library Documentation: method set_active_fragments

set_active_fragments(...) unbound psi4.Molecule method

set_active_fragments( (Molecule)arg1, (list)arg2) -> None :

Sets the specified list arg2 of fragments to be Real

C++ signature :

void set_active_fragments(N3psi8MoleculeE {lvalue},N5boost6python4listE)
psi4.Molecule.set_basis_all_atoms()

Python Library Documentation: method set_basis_all_atoms

set_basis_all_atoms(...) unbound psi4.Molecule method

set_basis_all_atoms( (Molecule)arg1, (str)arg2, (str)arg3) -> None :

Sets basis set arg2 to all atoms

C++ signature :

void set_basis_all_atoms(N3psi8MoleculeE {lvalue},Ss,Ss)
psi4.Molecule.set_basis_by_label()

Python Library Documentation: method set_basis_by_label

set_basis_by_label(...) unbound psi4.Molecule method

set_basis_by_label( (Molecule)arg1, (str)arg2, (str)arg3, (str)arg4) -> None :

Sets basis set arg3 to all atoms with label (e.g., H4) arg2

C++ signature :

void set_basis_by_label(N3psi8MoleculeE {lvalue},Ss,Ss,Ss)
psi4.Molecule.set_basis_by_symbol()

Python Library Documentation: method set_basis_by_symbol

set_basis_by_symbol(...) unbound psi4.Molecule method

set_basis_by_symbol( (Molecule)arg1, (str)arg2, (str)arg3, (str)arg4) -> None :

Sets basis set arg3 to all atoms with symbol (e.g., H) arg2

C++ signature :

void set_basis_by_symbol(N3psi8MoleculeE {lvalue},Ss,Ss,Ss)
psi4.Molecule.set_geometry()

Python Library Documentation: method set_geometry

set_geometry(...) unbound psi4.Molecule method

set_geometry( (Molecule)arg1, (Matrix)arg2) -> None :

Sets the geometry, given a (Natom X 3) matrix arg2 of coordinates (in Bohr)

C++ signature :

void set_geometry(N3psi8MoleculeE {lvalue},N3psi6MatrixE)
psi4.Molecule.set_ghost_fragment()

Python Library Documentation: method set_ghost_fragment

set_ghost_fragment(...) unbound psi4.Molecule method

set_ghost_fragment( (Molecule)arg1, (int)arg2) -> None :

Sets the specified fragment arg2 to be Ghost

C++ signature :

void set_ghost_fragment(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.set_ghost_fragments()

Python Library Documentation: method set_ghost_fragments

set_ghost_fragments(...) unbound psi4.Molecule method

set_ghost_fragments( (Molecule)arg1, (list)arg2) -> None :

Sets the specified list arg2 of fragments to be Ghost

C++ signature :

void set_ghost_fragments(N3psi8MoleculeE {lvalue},N5boost6python4listE)
psi4.Molecule.set_mass()

Python Library Documentation: method set_mass

set_mass(...) unbound psi4.Molecule method

set_mass( (Molecule)arg1, (int)arg2, (float)arg3) -> None :

Gets mass of atom arg2

C++ signature :

void set_mass(N3psi8MoleculeE {lvalue},i,d)
psi4.Molecule.set_molecular_charge()

Python Library Documentation: method set_molecular_charge

set_molecular_charge(...) unbound psi4.Molecule method

set_molecular_charge( (Molecule)arg1, (int)arg2) -> None :

Sets the molecular charge

C++ signature :

void set_molecular_charge(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.set_multiplicity()

Python Library Documentation: method set_multiplicity

set_multiplicity(...) unbound psi4.Molecule method

set_multiplicity( (Molecule)arg1, (int)arg2) -> None :

Sets the multiplicity (defined as 2Ms + 1)

C++ signature :

void set_multiplicity(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.set_name()

Python Library Documentation: method set_name

set_name(...) unbound psi4.Molecule method

set_name( (Molecule)arg1, (str)arg2) -> None :

Sets molecule name

C++ signature :

void set_name(N3psi8MoleculeE {lvalue},Ss)
psi4.Molecule.set_point_group()

Python Library Documentation: method set_point_group

set_point_group(...) unbound psi4.Molecule method

set_point_group( (Molecule)arg1, (PointGroup)arg2) -> None :

Sets the molecular point group to the point group object arg2

C++ signature :

void set_point_group(N3psi8MoleculeE {lvalue},N5boost10shared_ptrIN3psi10PointGroupEEE)
psi4.Molecule.set_variable()

Python Library Documentation: method set_variable

set_variable(...) unbound psi4.Molecule method

set_variable( (Molecule)arg1, (str)arg2, (float)arg3) -> None :

Assigns the value arg3 to the variable arg2 in the list of geometry variables, then calls update_geometry()

C++ signature :

void set_variable(N3psi8MoleculeE {lvalue},Ss,d)
psi4.Molecule.symbol()

Python Library Documentation: method symbol

symbol(...) unbound psi4.Molecule method

symbol( (Molecule)arg1, (int)arg2) -> str :

Gets the cleaned up label of atom arg2 (C2 => C, H4 = H)

C++ signature :

Ss symbol(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.symmetrize()

Python Library Documentation: method symmetrize

symmetrize(...) unbound psi4.Molecule method

symmetrize( (Molecule)arg1, (float)arg2) -> None :

Finds the highest point Abelian point group within the specified tolerance, and forces the geometry to have that symmetry.

C++ signature :

void symmetrize(N3psi8MoleculeE {lvalue},d)
psi4.Molecule.translate()

Python Library Documentation: method translate

translate(...) unbound psi4.Molecule method

translate( (Molecule)arg1, (Vector3)arg2) -> None :

Translates molecule by arg2

C++ signature :

void translate(N3psi8MoleculeE {lvalue},N3psi7Vector3E)
psi4.Molecule.units()

Python Library Documentation: property

Units (Angstrom or Bohr) used to define the geometry
psi4.Molecule.update_geometry()

Python Library Documentation: method update_geometry

update_geometry(...) unbound psi4.Molecule method

update_geometry( (Molecule)arg1) -> None :

Reevaluates the geometry with current variable values, orientation directives, etc. Must be called after initial Molecule definition by string.

C++ signature :

void update_geometry(N3psi8MoleculeE {lvalue})
psi4.Molecule.x()

Python Library Documentation: method x

x(...) unbound psi4.Molecule method

x( (Molecule)arg1, (int)arg2) -> float :

x position of atom

C++ signature :

d x(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.y()

Python Library Documentation: method y

y(...) unbound psi4.Molecule method

y( (Molecule)arg1, (int)arg2) -> float :

y position of atom

C++ signature :

d y(N3psi8MoleculeE {lvalue},i)
psi4.Molecule.z()

Python Library Documentation: method z

z(...) unbound psi4.Molecule method

z( (Molecule)arg1, (int)arg2) -> float :

z position of atom

C++ signature :

d z(N3psi8MoleculeE {lvalue},i)

MultipoleInt

psi4.MultipoleInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.MultipoleInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.MultipoleInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.MultipoleInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.MultipoleInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.MultipoleInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.MultipoleInt.py_buffer()

Python Library Documentation: property

docstring
psi4.MultipoleInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.MultipoleInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.MultipoleInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

MultipoleSymmetry

psi4.MultipoleSymmetry.create_matrices()

Python Library Documentation: method create_matrices

create_matrices(...) unbound psi4.MultipoleSymmetry method

create_matrices( (MultipoleSymmetry)arg1, (str)arg2) -> matrix_vector :

docstring

C++ signature :

St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE create_matrices(N3psi16OperatorSymmetryE {lvalue},Ss)

NBOWriter

psi4.NBOWriter.write()

Python Library Documentation: method write

write(...) unbound psi4.NBOWriter method

write( (NBOWriter)arg1, (str)arg2) -> None :

docstring

C++ signature :

void write(N3psi9NBOWriterE {lvalue},Ss)

NablaInt

psi4.NablaInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.NablaInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.NablaInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.NablaInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.NablaInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.NablaInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.NablaInt.py_buffer()

Python Library Documentation: property

docstring
psi4.NablaInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.NablaInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.NablaInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

OEProp

psi4.OEProp.add()

Python Library Documentation: method add

add(...) unbound psi4.OEProp method

add( (OEProp)arg1, (str)arg2) -> None :

docstring

C++ signature :

void add(N3psi6OEPropE {lvalue},Ss)
psi4.OEProp.clear()

Python Library Documentation: method clear

clear(...) unbound psi4.OEProp method

clear( (OEProp)arg1) -> None :

docstring

C++ signature :

void clear(N3psi6OEPropE {lvalue})
psi4.OEProp.compute()

Python Library Documentation: method compute

compute(...) unbound psi4.OEProp method

compute( (OEProp)arg1) -> None :

docstring

C++ signature :

void compute(N3psi6OEPropE {lvalue})
psi4.OEProp.set_Da_ao()

Python Library Documentation: method set_Da_ao

set_Da_ao(...) unbound psi4.OEProp method

set_Da_ao( (OEProp)arg1, (Matrix)arg2, (int)arg3) -> None :

docstring

C++ signature :

void set_Da_ao(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.OEProp.set_Da_mo()

Python Library Documentation: method set_Da_mo

set_Da_mo(...) unbound psi4.OEProp method

set_Da_mo( (OEProp)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_Da_mo(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.OEProp.set_Da_so()

Python Library Documentation: method set_Da_so

set_Da_so(...) unbound psi4.OEProp method

set_Da_so( (OEProp)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_Da_so(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.OEProp.set_Db_ao()

Python Library Documentation: method set_Db_ao

set_Db_ao(...) unbound psi4.OEProp method

set_Db_ao( (OEProp)arg1, (Matrix)arg2, (int)arg3) -> None :

docstring

C++ signature :

void set_Db_ao(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,i)
psi4.OEProp.set_Db_mo()

Python Library Documentation: method set_Db_mo

set_Db_mo(...) unbound psi4.OEProp method

set_Db_mo( (OEProp)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_Db_mo(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.OEProp.set_Db_so()

Python Library Documentation: method set_Db_so

set_Db_so(...) unbound psi4.OEProp method

set_Db_so( (OEProp)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_Db_so(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.OEProp.set_title()

Python Library Documentation: method set_title

set_title(...) unbound psi4.OEProp method

set_title( (OEProp)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_title(N3psi6OEPropE {lvalue},Ss)

OneBodyAOInt

psi4.OneBodyAOInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.OneBodyAOInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.OneBodyAOInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.OneBodyAOInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.OneBodyAOInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.OneBodyAOInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.OneBodyAOInt.py_buffer()

Python Library Documentation: property

docstring
psi4.OneBodyAOInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.OneBodyAOInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.OneBodyAOInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

OrbitalSpace

psi4.OrbitalSpace.C()

Python Library Documentation: method C

C(...) unbound psi4.OrbitalSpace method

C( (OrbitalSpace)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE C(N3psi12OrbitalSpaceE {lvalue})
psi4.OrbitalSpace.basisset()

Python Library Documentation: method basisset

basisset(...) unbound psi4.OrbitalSpace method

basisset( (OrbitalSpace)arg1) -> BasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12OrbitalSpaceE {lvalue})
psi4.OrbitalSpace.build_cabs_space()

Python Library Documentation: built-in function build_cabs_space

build_cabs_space(...)

build_cabs_space( (OrbitalSpace)arg1, (OrbitalSpace)arg2, (float)arg3) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE build_cabs_space(N3psi12OrbitalSpaceE,N3psi12OrbitalSpaceE,d)
psi4.OrbitalSpace.build_ri_space()

Python Library Documentation: built-in function build_ri_space

build_ri_space(...)

build_ri_space( (Molecule)arg1, (str)arg2, (str)arg3, (float)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE build_ri_space(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss,Ss,d)
psi4.OrbitalSpace.dim()

Python Library Documentation: method dim

dim(...) unbound psi4.OrbitalSpace method

dim( (OrbitalSpace)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE dim(N3psi12OrbitalSpaceE {lvalue})
psi4.OrbitalSpace.evals()

Python Library Documentation: method evals

evals(...) unbound psi4.OrbitalSpace method

evals( (OrbitalSpace)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE evals(N3psi12OrbitalSpaceE {lvalue})
psi4.OrbitalSpace.id()

Python Library Documentation: method id

id(...) unbound psi4.OrbitalSpace method

id( (OrbitalSpace)arg1) -> str :

docstring

C++ signature :

Ss id(N3psi12OrbitalSpaceE {lvalue})
psi4.OrbitalSpace.integral()

Python Library Documentation: method integral

integral(...) unbound psi4.OrbitalSpace method

integral( (OrbitalSpace)arg1) -> IntegralFactory :

docstring

C++ signature :

N5boost10shared_ptrIN3psi15IntegralFactoryEEE integral(N3psi12OrbitalSpaceE {lvalue})
psi4.OrbitalSpace.name()

Python Library Documentation: method name

name(...) unbound psi4.OrbitalSpace method

name( (OrbitalSpace)arg1) -> str :

docstring

C++ signature :

Ss name(N3psi12OrbitalSpaceE {lvalue})
psi4.OrbitalSpace.nirrep()

Python Library Documentation: method nirrep

nirrep(...) unbound psi4.OrbitalSpace method

nirrep( (OrbitalSpace)arg1) -> int :

docstring

C++ signature :

i nirrep(N3psi12OrbitalSpaceE {lvalue})
psi4.OrbitalSpace.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.OrbitalSpace method

print_out( (OrbitalSpace)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi12OrbitalSpaceE {lvalue})

OverlapInt

psi4.OverlapInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.OverlapInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.OverlapInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.OverlapInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.OverlapInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.OverlapInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.OverlapInt.py_buffer()

Python Library Documentation: property

docstring
psi4.OverlapInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.OverlapInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.OverlapInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

PMLocalizer

psi4.PMLocalizer.L()

Python Library Documentation: property

Localized orbital coefficients
psi4.PMLocalizer.U()

Python Library Documentation: property

Orbital rotation matrix
psi4.PMLocalizer.build()

Python Library Documentation: built-in function build

build(...)

build( (str)arg1, (BasisSet)arg2, (Matrix)arg3) -> Localizer :

docstring

C++ signature :

N5boost10shared_ptrIN3psi9LocalizerEEE build(Ss,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
psi4.PMLocalizer.converged()

Python Library Documentation: property

Did the localization procedure converge?
psi4.PMLocalizer.localize()

Python Library Documentation: method localize

localize(...) unbound psi4.PMLocalizer method

localize( (Localizer)arg1) -> None :

Perform the localization procedure

C++ signature :

void localize(N3psi9LocalizerE {lvalue})

PetiteList

psi4.PetiteList.aotoso()

Python Library Documentation: method aotoso

aotoso(...) unbound psi4.PetiteList method

aotoso( (PetiteList)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi10PetiteListE {lvalue})
psi4.PetiteList.print()

Python Library Documentation: method print

print(...) unbound psi4.PetiteList method

print( (PetiteList)arg1, (str)arg2) -> None :

docstring

C++ signature :

void print(N3psi10PetiteListE {lvalue},Ss)
psi4.PetiteList.sotoao()

Python Library Documentation: method sotoao

sotoao(...) unbound psi4.PetiteList method

sotoao( (PetiteList)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE sotoao(N3psi10PetiteListE {lvalue})

PointGroup

psi4.PointGroup.symbol()

Python Library Documentation: method symbol

symbol(...) unbound psi4.PointGroup method

symbol( (PointGroup)arg1) -> str :

Returns Schoenflies symbol for point group

C++ signature :

Ss symbol(N3psi10PointGroupE {lvalue})

PotentialInt

psi4.PotentialInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.PotentialInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.PotentialInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.PotentialInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.PotentialInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.PotentialInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.PotentialInt.py_buffer()

Python Library Documentation: property

docstring
psi4.PotentialInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.PotentialInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.PotentialInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

Process

psi4.Process.environment()

Python Library Documentation: Environment in module psi4 object

class Environment(Boost.Python.instance)

Method resolution order:
Environment
Boost.Python.instance
__builtin__.object

Methods defined here:

__getitem__(...)
__getitem__( (Environment)arg1, (str)arg2) -> str :
docstring

C++ signature :
Ss __getitem__(N3psi7Process11EnvironmentE {lvalue},Ss)

__init__(...)
__init__( (object)arg1) -> None :

C++ signature :
void __init__(P7_object)

__reduce__ = <unnamed Boost.Python function>(...)

———————————————————————-
Data and other attributes defined here:

__instance_size__ = 464

———————————————————————-
Data descriptors inherited from Boost.Python.instance:

__dict__

__weakref__

———————————————————————-
Data and other attributes inherited from Boost.Python.instance:

__new__ = <built-in method __new__ of Boost.Python.class object>
T.__new__(S, ...) -> a new object with type S, a subtype of T

PseudoTrial

psi4.PseudoTrial.getA()

Python Library Documentation: method getA

getA(...) unbound psi4.PseudoTrial method

getA( (PseudoTrial)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE getA(N3psi11PseudoTrialE {lvalue})
psi4.PseudoTrial.getI()

Python Library Documentation: method getI

getI(...) unbound psi4.PseudoTrial method

getI( (PseudoTrial)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE getI(N3psi11PseudoTrialE {lvalue})
psi4.PseudoTrial.getIPS()

Python Library Documentation: method getIPS

getIPS(...) unbound psi4.PseudoTrial method

getIPS( (PseudoTrial)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE getIPS(N3psi11PseudoTrialE {lvalue})
psi4.PseudoTrial.getQ()

Python Library Documentation: method getQ

getQ(...) unbound psi4.PseudoTrial method

getQ( (PseudoTrial)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE getQ(N3psi11PseudoTrialE {lvalue})
psi4.PseudoTrial.getR()

Python Library Documentation: method getR

getR(...) unbound psi4.PseudoTrial method

getR( (PseudoTrial)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE getR(N3psi11PseudoTrialE {lvalue})

PseudospectralInt

psi4.PseudospectralInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.PseudospectralInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.PseudospectralInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.PseudospectralInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.PseudospectralInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.PseudospectralInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.PseudospectralInt.py_buffer()

Python Library Documentation: property

docstring
psi4.PseudospectralInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.PseudospectralInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.PseudospectralInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

PsiReturnType

psi4.PsiReturnType.Balk()

Python Library Documentation: PsiReturnType in module psi4 object

class PsiReturnType(Boost.Python.enum)

docstring

Method resolution order:
PsiReturnType
Boost.Python.enum
__builtin__.int
__builtin__.object

Data and other attributes defined here:

Balk = psi4.PsiReturnType.Balk

EndLoop = psi4.PsiReturnType.EndLoop

Failure = psi4.PsiReturnType.Failure

Success = psi4.PsiReturnType.Success

names = {‘Balk’: psi4.PsiReturnType.Balk, ‘EndLoop’: psi4.PsiReturnTyp...

values = {0: psi4.PsiReturnType.Success, 1: psi4.PsiReturnType.Failure...

———————————————————————-
Methods inherited from Boost.Python.enum:

__repr__(...)
x.__repr__() <==> repr(x)

__str__(...)
x.__str__() <==> str(x)

———————————————————————-
Data descriptors inherited from Boost.Python.enum:

name

———————————————————————-
Methods inherited from __builtin__.int:

__abs__(...)
x.__abs__() <==> abs(x)

__add__(...)
x.__add__(y) <==> x+y

__and__(...)
x.__and__(y) <==> x&y

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__coerce__(...)
x.__coerce__(y) <==> coerce(x, y)

__div__(...)
x.__div__(y) <==> x/y

__divmod__(...)
x.__divmod__(y) <==> divmod(x, y)

__float__(...)
x.__float__() <==> float(x)

__floordiv__(...)
x.__floordiv__(y) <==> x//y

__format__(...)

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getnewargs__(...)

__hash__(...)
x.__hash__() <==> hash(x)

__hex__(...)
x.__hex__() <==> hex(x)

__index__(...)
x[y:z] <==> x[y.__index__():z.__index__()]

__int__(...)
x.__int__() <==> int(x)

__invert__(...)
x.__invert__() <==> ~x

__long__(...)
x.__long__() <==> long(x)

__lshift__(...)
x.__lshift__(y) <==> x<<y

__mod__(...)
x.__mod__(y) <==> x%y

__mul__(...)
x.__mul__(y) <==> x*y

__neg__(...)
x.__neg__() <==> -x

__nonzero__(...)
x.__nonzero__() <==> x != 0

__oct__(...)
x.__oct__() <==> oct(x)

__or__(...)
x.__or__(y) <==> x|y

__pos__(...)
x.__pos__() <==> +x

__pow__(...)
x.__pow__(y[, z]) <==> pow(x, y[, z])

__radd__(...)
x.__radd__(y) <==> y+x

__rand__(...)
x.__rand__(y) <==> y&x

__rdiv__(...)
x.__rdiv__(y) <==> y/x

__rdivmod__(...)
x.__rdivmod__(y) <==> divmod(y, x)

__rfloordiv__(...)
x.__rfloordiv__(y) <==> y//x

__rlshift__(...)
x.__rlshift__(y) <==> y<<x

__rmod__(...)
x.__rmod__(y) <==> y%x

__rmul__(...)
x.__rmul__(y) <==> y*x

__ror__(...)
x.__ror__(y) <==> y|x

__rpow__(...)
y.__rpow__(x[, z]) <==> pow(x, y[, z])

__rrshift__(...)
x.__rrshift__(y) <==> y>>x

__rshift__(...)
x.__rshift__(y) <==> x>>y

__rsub__(...)
x.__rsub__(y) <==> y-x

__rtruediv__(...)
x.__rtruediv__(y) <==> y/x

__rxor__(...)
x.__rxor__(y) <==> y^x

__sub__(...)
x.__sub__(y) <==> x-y

__truediv__(...)
x.__truediv__(y) <==> x/y

__trunc__(...)
Truncating an Integral returns itself.

__xor__(...)
x.__xor__(y) <==> x^y

bit_length(...)
int.bit_length() -> int

Number of bits necessary to represent self in binary.
>>> bin(37)
‘0b100101’
>>> (37).bit_length()
6

conjugate(...)
Returns self, the complex conjugate of any int.

———————————————————————-
Data descriptors inherited from __builtin__.int:

denominator
the denominator of a rational number in lowest terms

imag
the imaginary part of a complex number

numerator
the numerator of a rational number in lowest terms

real
the real part of a complex number

———————————————————————-
Data and other attributes inherited from __builtin__.int:

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T
psi4.PsiReturnType.EndLoop()

Python Library Documentation: PsiReturnType in module psi4 object

class PsiReturnType(Boost.Python.enum)

docstring

Method resolution order:
PsiReturnType
Boost.Python.enum
__builtin__.int
__builtin__.object

Data and other attributes defined here:

Balk = psi4.PsiReturnType.Balk

EndLoop = psi4.PsiReturnType.EndLoop

Failure = psi4.PsiReturnType.Failure

Success = psi4.PsiReturnType.Success

names = {‘Balk’: psi4.PsiReturnType.Balk, ‘EndLoop’: psi4.PsiReturnTyp...

values = {0: psi4.PsiReturnType.Success, 1: psi4.PsiReturnType.Failure...

———————————————————————-
Methods inherited from Boost.Python.enum:

__repr__(...)
x.__repr__() <==> repr(x)

__str__(...)
x.__str__() <==> str(x)

———————————————————————-
Data descriptors inherited from Boost.Python.enum:

name

———————————————————————-
Methods inherited from __builtin__.int:

__abs__(...)
x.__abs__() <==> abs(x)

__add__(...)
x.__add__(y) <==> x+y

__and__(...)
x.__and__(y) <==> x&y

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__coerce__(...)
x.__coerce__(y) <==> coerce(x, y)

__div__(...)
x.__div__(y) <==> x/y

__divmod__(...)
x.__divmod__(y) <==> divmod(x, y)

__float__(...)
x.__float__() <==> float(x)

__floordiv__(...)
x.__floordiv__(y) <==> x//y

__format__(...)

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getnewargs__(...)

__hash__(...)
x.__hash__() <==> hash(x)

__hex__(...)
x.__hex__() <==> hex(x)

__index__(...)
x[y:z] <==> x[y.__index__():z.__index__()]

__int__(...)
x.__int__() <==> int(x)

__invert__(...)
x.__invert__() <==> ~x

__long__(...)
x.__long__() <==> long(x)

__lshift__(...)
x.__lshift__(y) <==> x<<y

__mod__(...)
x.__mod__(y) <==> x%y

__mul__(...)
x.__mul__(y) <==> x*y

__neg__(...)
x.__neg__() <==> -x

__nonzero__(...)
x.__nonzero__() <==> x != 0

__oct__(...)
x.__oct__() <==> oct(x)

__or__(...)
x.__or__(y) <==> x|y

__pos__(...)
x.__pos__() <==> +x

__pow__(...)
x.__pow__(y[, z]) <==> pow(x, y[, z])

__radd__(...)
x.__radd__(y) <==> y+x

__rand__(...)
x.__rand__(y) <==> y&x

__rdiv__(...)
x.__rdiv__(y) <==> y/x

__rdivmod__(...)
x.__rdivmod__(y) <==> divmod(y, x)

__rfloordiv__(...)
x.__rfloordiv__(y) <==> y//x

__rlshift__(...)
x.__rlshift__(y) <==> y<<x

__rmod__(...)
x.__rmod__(y) <==> y%x

__rmul__(...)
x.__rmul__(y) <==> y*x

__ror__(...)
x.__ror__(y) <==> y|x

__rpow__(...)
y.__rpow__(x[, z]) <==> pow(x, y[, z])

__rrshift__(...)
x.__rrshift__(y) <==> y>>x

__rshift__(...)
x.__rshift__(y) <==> x>>y

__rsub__(...)
x.__rsub__(y) <==> y-x

__rtruediv__(...)
x.__rtruediv__(y) <==> y/x

__rxor__(...)
x.__rxor__(y) <==> y^x

__sub__(...)
x.__sub__(y) <==> x-y

__truediv__(...)
x.__truediv__(y) <==> x/y

__trunc__(...)
Truncating an Integral returns itself.

__xor__(...)
x.__xor__(y) <==> x^y

bit_length(...)
int.bit_length() -> int

Number of bits necessary to represent self in binary.
>>> bin(37)
‘0b100101’
>>> (37).bit_length()
6

conjugate(...)
Returns self, the complex conjugate of any int.

———————————————————————-
Data descriptors inherited from __builtin__.int:

denominator
the denominator of a rational number in lowest terms

imag
the imaginary part of a complex number

numerator
the numerator of a rational number in lowest terms

real
the real part of a complex number

———————————————————————-
Data and other attributes inherited from __builtin__.int:

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T
psi4.PsiReturnType.Failure()

Python Library Documentation: PsiReturnType in module psi4 object

class PsiReturnType(Boost.Python.enum)

docstring

Method resolution order:
PsiReturnType
Boost.Python.enum
__builtin__.int
__builtin__.object

Data and other attributes defined here:

Balk = psi4.PsiReturnType.Balk

EndLoop = psi4.PsiReturnType.EndLoop

Failure = psi4.PsiReturnType.Failure

Success = psi4.PsiReturnType.Success

names = {‘Balk’: psi4.PsiReturnType.Balk, ‘EndLoop’: psi4.PsiReturnTyp...

values = {0: psi4.PsiReturnType.Success, 1: psi4.PsiReturnType.Failure...

———————————————————————-
Methods inherited from Boost.Python.enum:

__repr__(...)
x.__repr__() <==> repr(x)

__str__(...)
x.__str__() <==> str(x)

———————————————————————-
Data descriptors inherited from Boost.Python.enum:

name

———————————————————————-
Methods inherited from __builtin__.int:

__abs__(...)
x.__abs__() <==> abs(x)

__add__(...)
x.__add__(y) <==> x+y

__and__(...)
x.__and__(y) <==> x&y

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__coerce__(...)
x.__coerce__(y) <==> coerce(x, y)

__div__(...)
x.__div__(y) <==> x/y

__divmod__(...)
x.__divmod__(y) <==> divmod(x, y)

__float__(...)
x.__float__() <==> float(x)

__floordiv__(...)
x.__floordiv__(y) <==> x//y

__format__(...)

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getnewargs__(...)

__hash__(...)
x.__hash__() <==> hash(x)

__hex__(...)
x.__hex__() <==> hex(x)

__index__(...)
x[y:z] <==> x[y.__index__():z.__index__()]

__int__(...)
x.__int__() <==> int(x)

__invert__(...)
x.__invert__() <==> ~x

__long__(...)
x.__long__() <==> long(x)

__lshift__(...)
x.__lshift__(y) <==> x<<y

__mod__(...)
x.__mod__(y) <==> x%y

__mul__(...)
x.__mul__(y) <==> x*y

__neg__(...)
x.__neg__() <==> -x

__nonzero__(...)
x.__nonzero__() <==> x != 0

__oct__(...)
x.__oct__() <==> oct(x)

__or__(...)
x.__or__(y) <==> x|y

__pos__(...)
x.__pos__() <==> +x

__pow__(...)
x.__pow__(y[, z]) <==> pow(x, y[, z])

__radd__(...)
x.__radd__(y) <==> y+x

__rand__(...)
x.__rand__(y) <==> y&x

__rdiv__(...)
x.__rdiv__(y) <==> y/x

__rdivmod__(...)
x.__rdivmod__(y) <==> divmod(y, x)

__rfloordiv__(...)
x.__rfloordiv__(y) <==> y//x

__rlshift__(...)
x.__rlshift__(y) <==> y<<x

__rmod__(...)
x.__rmod__(y) <==> y%x

__rmul__(...)
x.__rmul__(y) <==> y*x

__ror__(...)
x.__ror__(y) <==> y|x

__rpow__(...)
y.__rpow__(x[, z]) <==> pow(x, y[, z])

__rrshift__(...)
x.__rrshift__(y) <==> y>>x

__rshift__(...)
x.__rshift__(y) <==> x>>y

__rsub__(...)
x.__rsub__(y) <==> y-x

__rtruediv__(...)
x.__rtruediv__(y) <==> y/x

__rxor__(...)
x.__rxor__(y) <==> y^x

__sub__(...)
x.__sub__(y) <==> x-y

__truediv__(...)
x.__truediv__(y) <==> x/y

__trunc__(...)
Truncating an Integral returns itself.

__xor__(...)
x.__xor__(y) <==> x^y

bit_length(...)
int.bit_length() -> int

Number of bits necessary to represent self in binary.
>>> bin(37)
‘0b100101’
>>> (37).bit_length()
6

conjugate(...)
Returns self, the complex conjugate of any int.

———————————————————————-
Data descriptors inherited from __builtin__.int:

denominator
the denominator of a rational number in lowest terms

imag
the imaginary part of a complex number

numerator
the numerator of a rational number in lowest terms

real
the real part of a complex number

———————————————————————-
Data and other attributes inherited from __builtin__.int:

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T
psi4.PsiReturnType.Success()

Python Library Documentation: PsiReturnType in module psi4 object

class PsiReturnType(Boost.Python.enum)

docstring

Method resolution order:
PsiReturnType
Boost.Python.enum
__builtin__.int
__builtin__.object

Data and other attributes defined here:

Balk = psi4.PsiReturnType.Balk

EndLoop = psi4.PsiReturnType.EndLoop

Failure = psi4.PsiReturnType.Failure

Success = psi4.PsiReturnType.Success

names = {‘Balk’: psi4.PsiReturnType.Balk, ‘EndLoop’: psi4.PsiReturnTyp...

values = {0: psi4.PsiReturnType.Success, 1: psi4.PsiReturnType.Failure...

———————————————————————-
Methods inherited from Boost.Python.enum:

__repr__(...)
x.__repr__() <==> repr(x)

__str__(...)
x.__str__() <==> str(x)

———————————————————————-
Data descriptors inherited from Boost.Python.enum:

name

———————————————————————-
Methods inherited from __builtin__.int:

__abs__(...)
x.__abs__() <==> abs(x)

__add__(...)
x.__add__(y) <==> x+y

__and__(...)
x.__and__(y) <==> x&y

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__coerce__(...)
x.__coerce__(y) <==> coerce(x, y)

__div__(...)
x.__div__(y) <==> x/y

__divmod__(...)
x.__divmod__(y) <==> divmod(x, y)

__float__(...)
x.__float__() <==> float(x)

__floordiv__(...)
x.__floordiv__(y) <==> x//y

__format__(...)

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getnewargs__(...)

__hash__(...)
x.__hash__() <==> hash(x)

__hex__(...)
x.__hex__() <==> hex(x)

__index__(...)
x[y:z] <==> x[y.__index__():z.__index__()]

__int__(...)
x.__int__() <==> int(x)

__invert__(...)
x.__invert__() <==> ~x

__long__(...)
x.__long__() <==> long(x)

__lshift__(...)
x.__lshift__(y) <==> x<<y

__mod__(...)
x.__mod__(y) <==> x%y

__mul__(...)
x.__mul__(y) <==> x*y

__neg__(...)
x.__neg__() <==> -x

__nonzero__(...)
x.__nonzero__() <==> x != 0

__oct__(...)
x.__oct__() <==> oct(x)

__or__(...)
x.__or__(y) <==> x|y

__pos__(...)
x.__pos__() <==> +x

__pow__(...)
x.__pow__(y[, z]) <==> pow(x, y[, z])

__radd__(...)
x.__radd__(y) <==> y+x

__rand__(...)
x.__rand__(y) <==> y&x

__rdiv__(...)
x.__rdiv__(y) <==> y/x

__rdivmod__(...)
x.__rdivmod__(y) <==> divmod(y, x)

__rfloordiv__(...)
x.__rfloordiv__(y) <==> y//x

__rlshift__(...)
x.__rlshift__(y) <==> y<<x

__rmod__(...)
x.__rmod__(y) <==> y%x

__rmul__(...)
x.__rmul__(y) <==> y*x

__ror__(...)
x.__ror__(y) <==> y|x

__rpow__(...)
y.__rpow__(x[, z]) <==> pow(x, y[, z])

__rrshift__(...)
x.__rrshift__(y) <==> y>>x

__rshift__(...)
x.__rshift__(y) <==> x>>y

__rsub__(...)
x.__rsub__(y) <==> y-x

__rtruediv__(...)
x.__rtruediv__(y) <==> y/x

__rxor__(...)
x.__rxor__(y) <==> y^x

__sub__(...)
x.__sub__(y) <==> x-y

__truediv__(...)
x.__truediv__(y) <==> x/y

__trunc__(...)
Truncating an Integral returns itself.

__xor__(...)
x.__xor__(y) <==> x^y

bit_length(...)
int.bit_length() -> int

Number of bits necessary to represent self in binary.
>>> bin(37)
‘0b100101’
>>> (37).bit_length()
6

conjugate(...)
Returns self, the complex conjugate of any int.

———————————————————————-
Data descriptors inherited from __builtin__.int:

denominator
the denominator of a rational number in lowest terms

imag
the imaginary part of a complex number

numerator
the numerator of a rational number in lowest terms

real
the real part of a complex number

———————————————————————-
Data and other attributes inherited from __builtin__.int:

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T
psi4.PsiReturnType.bit_length()

Python Library Documentation: method_descriptor

bit_length(...)

int.bit_length() -> int

Number of bits necessary to represent self in binary.

>>> bin(37)

‘0b100101’

>>> (37).bit_length()

6

psi4.PsiReturnType.conjugate()

Python Library Documentation: method_descriptor

conjugate(...)

Returns self, the complex conjugate of any int.
psi4.PsiReturnType.denominator()

Python Library Documentation: getset descriptor __builtin__.int.denominator

denominator

the denominator of a rational number in lowest terms
psi4.PsiReturnType.imag()

Python Library Documentation: getset descriptor __builtin__.int.imag

imag

the imaginary part of a complex number
psi4.PsiReturnType.name()

Python Library Documentation: member descriptor Boost.Python.enum.name

name

psi4.PsiReturnType.names()

Python Library Documentation: dict object

class dict(object)

dict() -> new empty dictionary
dict(mapping) -> new dictionary initialized from a mapping object’s
(key, value) pairs
dict(iterable) -> new dictionary initialized as if via:
d = {}
for k, v in iterable:
d[k] = v
dict(**kwargs) -> new dictionary initialized with the name=value pairs
in the keyword argument list. For example: dict(one=1, two=2)

Methods defined here:

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__contains__(...)
D.__contains__(k) -> True if D has a key k, else False

__delitem__(...)
x.__delitem__(y) <==> del x[y]

__eq__(...)
x.__eq__(y) <==> x==y

__ge__(...)
x.__ge__(y) <==> x>=y

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getitem__(...)
x.__getitem__(y) <==> x[y]

__gt__(...)
x.__gt__(y) <==> x>y

__init__(...)
x.__init__(...) initializes x; see help(type(x)) for signature

__iter__(...)
x.__iter__() <==> iter(x)

__le__(...)
x.__le__(y) <==> x<=y

__len__(...)
x.__len__() <==> len(x)

__lt__(...)
x.__lt__(y) <==> x<y

__ne__(...)
x.__ne__(y) <==> x!=y

__repr__(...)
x.__repr__() <==> repr(x)

__setitem__(...)
x.__setitem__(i, y) <==> x[i]=y

__sizeof__(...)
D.__sizeof__() -> size of D in memory, in bytes

clear(...)
D.clear() -> None. Remove all items from D.

copy(...)
D.copy() -> a shallow copy of D

fromkeys(...)
dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.
v defaults to None.

get(...)
D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.

has_key(...)
D.has_key(k) -> True if D has a key k, else False

items(...)
D.items() -> list of D’s (key, value) pairs, as 2-tuples

iteritems(...)
D.iteritems() -> an iterator over the (key, value) items of D

iterkeys(...)
D.iterkeys() -> an iterator over the keys of D

itervalues(...)
D.itervalues() -> an iterator over the values of D

keys(...)
D.keys() -> list of D’s keys

pop(...)
D.pop(k[,d]) -> v, remove specified key and return the corresponding value.
If key is not found, d is returned if given, otherwise KeyError is raised

popitem(...)
D.popitem() -> (k, v), remove and return some (key, value) pair as a
2-tuple; but raise KeyError if D is empty.

setdefault(...)
D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in D

update(...)
D.update([E, ]**F) -> None. Update D from dict/iterable E and F.
If E present and has a .keys() method, does: for k in E: D[k] = E[k]
If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v
In either case, this is followed by: for k in F: D[k] = F[k]

values(...)
D.values() -> list of D’s values

viewitems(...)
D.viewitems() -> a set-like object providing a view on D’s items

viewkeys(...)
D.viewkeys() -> a set-like object providing a view on D’s keys

viewvalues(...)
D.viewvalues() -> an object providing a view on D’s values

———————————————————————-
Data and other attributes defined here:

__hash__ = None

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T
psi4.PsiReturnType.numerator()

Python Library Documentation: getset descriptor __builtin__.int.numerator

numerator

the numerator of a rational number in lowest terms
psi4.PsiReturnType.real()

Python Library Documentation: getset descriptor __builtin__.int.real

real

the real part of a complex number
psi4.PsiReturnType.values()

Python Library Documentation: dict object

class dict(object)

dict() -> new empty dictionary
dict(mapping) -> new dictionary initialized from a mapping object’s
(key, value) pairs
dict(iterable) -> new dictionary initialized as if via:
d = {}
for k, v in iterable:
d[k] = v
dict(**kwargs) -> new dictionary initialized with the name=value pairs
in the keyword argument list. For example: dict(one=1, two=2)

Methods defined here:

__cmp__(...)
x.__cmp__(y) <==> cmp(x,y)

__contains__(...)
D.__contains__(k) -> True if D has a key k, else False

__delitem__(...)
x.__delitem__(y) <==> del x[y]

__eq__(...)
x.__eq__(y) <==> x==y

__ge__(...)
x.__ge__(y) <==> x>=y

__getattribute__(...)
x.__getattribute__(‘name’) <==> x.name

__getitem__(...)
x.__getitem__(y) <==> x[y]

__gt__(...)
x.__gt__(y) <==> x>y

__init__(...)
x.__init__(...) initializes x; see help(type(x)) for signature

__iter__(...)
x.__iter__() <==> iter(x)

__le__(...)
x.__le__(y) <==> x<=y

__len__(...)
x.__len__() <==> len(x)

__lt__(...)
x.__lt__(y) <==> x<y

__ne__(...)
x.__ne__(y) <==> x!=y

__repr__(...)
x.__repr__() <==> repr(x)

__setitem__(...)
x.__setitem__(i, y) <==> x[i]=y

__sizeof__(...)
D.__sizeof__() -> size of D in memory, in bytes

clear(...)
D.clear() -> None. Remove all items from D.

copy(...)
D.copy() -> a shallow copy of D

fromkeys(...)
dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.
v defaults to None.

get(...)
D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.

has_key(...)
D.has_key(k) -> True if D has a key k, else False

items(...)
D.items() -> list of D’s (key, value) pairs, as 2-tuples

iteritems(...)
D.iteritems() -> an iterator over the (key, value) items of D

iterkeys(...)
D.iterkeys() -> an iterator over the keys of D

itervalues(...)
D.itervalues() -> an iterator over the values of D

keys(...)
D.keys() -> list of D’s keys

pop(...)
D.pop(k[,d]) -> v, remove specified key and return the corresponding value.
If key is not found, d is returned if given, otherwise KeyError is raised

popitem(...)
D.popitem() -> (k, v), remove and return some (key, value) pair as a
2-tuple; but raise KeyError if D is empty.

setdefault(...)
D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in D

update(...)
D.update([E, ]**F) -> None. Update D from dict/iterable E and F.
If E present and has a .keys() method, does: for k in E: D[k] = E[k]
If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v
In either case, this is followed by: for k in F: D[k] = F[k]

values(...)
D.values() -> list of D’s values

viewitems(...)
D.viewitems() -> a set-like object providing a view on D’s items

viewkeys(...)
D.viewkeys() -> a set-like object providing a view on D’s keys

viewvalues(...)
D.viewvalues() -> an object providing a view on D’s values

———————————————————————-
Data and other attributes defined here:

__hash__ = None

__new__ = <built-in method __new__ of type object>
T.__new__(S, ...) -> a new object with type S, a subtype of T

Psi_Numpy_Interface

QuadrupoleInt

psi4.QuadrupoleInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.QuadrupoleInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.QuadrupoleInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.QuadrupoleInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.QuadrupoleInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.QuadrupoleInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.QuadrupoleInt.py_buffer()

Python Library Documentation: property

docstring
psi4.QuadrupoleInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.QuadrupoleInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.QuadrupoleInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

RHF

psi4.RHF.Ca()

Python Library Documentation: method Ca

Ca(...) unbound psi4.RHF method

Ca( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
psi4.RHF.Ca_subset()

Python Library Documentation: method Ca_subset

Ca_subset(...) unbound psi4.RHF method

Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.RHF.Cb()

Python Library Documentation: method Cb

Cb(...) unbound psi4.RHF method

Cb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
psi4.RHF.Cb_subset()

Python Library Documentation: method Cb_subset

Cb_subset(...) unbound psi4.RHF method

Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.RHF.Da()

Python Library Documentation: method Da

Da(...) unbound psi4.RHF method

Da( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
psi4.RHF.Db()

Python Library Documentation: method Db

Db(...) unbound psi4.RHF method

Db( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
psi4.RHF.Fa()

Python Library Documentation: method Fa

Fa(...) unbound psi4.RHF method

Fa( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
psi4.RHF.Fb()

Python Library Documentation: method Fb

Fb(...) unbound psi4.RHF method

Fb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
psi4.RHF.X()

Python Library Documentation: method X

X(...) unbound psi4.RHF method

X( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
psi4.RHF.add_postiteration_callback()

Python Library Documentation: method add_postiteration_callback

add_postiteration_callback(...) unbound psi4.RHF method

add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.RHF.add_preiteration_callback()

Python Library Documentation: method add_preiteration_callback

add_preiteration_callback(...) unbound psi4.RHF method

add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.RHF.alpha_orbital_space()

Python Library Documentation: method alpha_orbital_space

alpha_orbital_space(...) unbound psi4.RHF method

alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.RHF.aotoso()

Python Library Documentation: method aotoso

aotoso(...) unbound psi4.RHF method

aotoso( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
psi4.RHF.atomic_point_charges()

Python Library Documentation: method atomic_point_charges

atomic_point_charges(...) unbound psi4.RHF method

atomic_point_charges( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
psi4.RHF.basisset()

Python Library Documentation: method basisset

basisset(...) unbound psi4.RHF method

basisset( (Wavefunction)arg1) -> BasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
psi4.RHF.beta_orbital_space()

Python Library Documentation: method beta_orbital_space

beta_orbital_space(...) unbound psi4.RHF method

beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.RHF.compute_energy()

Python Library Documentation: method compute_energy

compute_energy(...) unbound psi4.RHF method

compute_energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d compute_energy(N3psi12WavefunctionE {lvalue})
psi4.RHF.compute_gradient()

Python Library Documentation: method compute_gradient

compute_gradient(...) unbound psi4.RHF method

compute_gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
psi4.RHF.deep_copy()

Python Library Documentation: method deep_copy

deep_copy(...) unbound psi4.RHF method

deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.RHF.doccpi()

Python Library Documentation: method doccpi

doccpi(...) unbound psi4.RHF method

doccpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
psi4.RHF.energy()

Python Library Documentation: method energy

energy(...) unbound psi4.RHF method

energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d energy(N3psi12WavefunctionE {lvalue})
psi4.RHF.epsilon_a()

Python Library Documentation: method epsilon_a

epsilon_a(...) unbound psi4.RHF method

epsilon_a( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
psi4.RHF.epsilon_a_subset()

Python Library Documentation: method epsilon_a_subset

epsilon_a_subset(...) unbound psi4.RHF method

epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.RHF.epsilon_b()

Python Library Documentation: method epsilon_b

epsilon_b(...) unbound psi4.RHF method

epsilon_b( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
psi4.RHF.epsilon_b_subset()

Python Library Documentation: method epsilon_b_subset

epsilon_b_subset(...) unbound psi4.RHF method

epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.RHF.frequencies()

Python Library Documentation: method frequencies

frequencies(...) unbound psi4.RHF method

frequencies( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
psi4.RHF.frzcpi()

Python Library Documentation: method frzcpi

frzcpi(...) unbound psi4.RHF method

frzcpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
psi4.RHF.frzvpi()

Python Library Documentation: method frzvpi

frzvpi(...) unbound psi4.RHF method

frzvpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
psi4.RHF.gradient()

Python Library Documentation: method gradient

gradient(...) unbound psi4.RHF method

gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
psi4.RHF.hessian()

Python Library Documentation: method hessian

hessian(...) unbound psi4.RHF method

hessian( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
psi4.RHF.molecule()

Python Library Documentation: method molecule

molecule(...) unbound psi4.RHF method

molecule( (Wavefunction)arg1) -> Molecule :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
psi4.RHF.nalpha()

Python Library Documentation: method nalpha

nalpha(...) unbound psi4.RHF method

nalpha( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nalpha(N3psi12WavefunctionE {lvalue})

nalpha( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nalpha(N3psi12WavefunctionE {lvalue})
psi4.RHF.nalphapi()

Python Library Documentation: method nalphapi

nalphapi(...) unbound psi4.RHF method

nalphapi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
psi4.RHF.name()

Python Library Documentation: method name

name(...) unbound psi4.RHF method

name( (Wavefunction)arg1) -> str :

The level of theory this wavefunction corresponds to.

C++ signature :

Ss name(N3psi12WavefunctionE {lvalue})
psi4.RHF.nbeta()

Python Library Documentation: method nbeta

nbeta(...) unbound psi4.RHF method

nbeta( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nbeta(N3psi12WavefunctionE {lvalue})

nbeta( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nbeta(N3psi12WavefunctionE {lvalue})
psi4.RHF.nbetapi()

Python Library Documentation: method nbetapi

nbetapi(...) unbound psi4.RHF method

nbetapi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
psi4.RHF.nfrzc()

Python Library Documentation: method nfrzc

nfrzc(...) unbound psi4.RHF method

nfrzc( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nfrzc(N3psi12WavefunctionE {lvalue})
psi4.RHF.nirrep()

Python Library Documentation: method nirrep

nirrep(...) unbound psi4.RHF method

nirrep( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nirrep(N3psi12WavefunctionE {lvalue})
psi4.RHF.nmo()

Python Library Documentation: method nmo

nmo(...) unbound psi4.RHF method

nmo( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nmo(N3psi12WavefunctionE {lvalue})
psi4.RHF.nmopi()

Python Library Documentation: method nmopi

nmopi(...) unbound psi4.RHF method

nmopi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
psi4.RHF.normalmodes()

Python Library Documentation: method normalmodes

normalmodes(...) unbound psi4.RHF method

normalmodes( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
psi4.RHF.nso()

Python Library Documentation: method nso

nso(...) unbound psi4.RHF method

nso( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nso(N3psi12WavefunctionE {lvalue})
psi4.RHF.nsopi()

Python Library Documentation: method nsopi

nsopi(...) unbound psi4.RHF method

nsopi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
psi4.RHF.occupation_a()

Python Library Documentation: method occupation_a

occupation_a(...) unbound psi4.RHF method

occupation_a( (HF)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
psi4.RHF.occupation_b()

Python Library Documentation: method occupation_b

occupation_b(...) unbound psi4.RHF method

occupation_b( (HF)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
psi4.RHF.reference_wavefunction()

Python Library Documentation: method reference_wavefunction

reference_wavefunction(...) unbound psi4.RHF method

reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :

docstring

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
psi4.RHF.same_a_b_dens()

Python Library Documentation: method same_a_b_dens

same_a_b_dens(...) unbound psi4.RHF method

same_a_b_dens( (Wavefunction)arg1) -> bool :

docstring

C++ signature :

b same_a_b_dens(N3psi12WavefunctionE {lvalue})
psi4.RHF.same_a_b_orbs()

Python Library Documentation: method same_a_b_orbs

same_a_b_orbs(...) unbound psi4.RHF method

same_a_b_orbs( (Wavefunction)arg1) -> bool :

docstring

C++ signature :

b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
psi4.RHF.semicanonicalize()

Python Library Documentation: method semicanonicalize

semicanonicalize(...) unbound psi4.RHF method

semicanonicalize( (HF)arg1) -> None :

docstring

C++ signature :

void semicanonicalize(N3psi3scf2HFE {lvalue})
psi4.RHF.set_frequencies()

Python Library Documentation: method set_frequencies

set_frequencies(...) unbound psi4.RHF method

set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :

docstring

C++ signature :

void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
psi4.RHF.set_gradient()

Python Library Documentation: method set_gradient

set_gradient(...) unbound psi4.RHF method

set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
psi4.RHF.set_hessian()

Python Library Documentation: method set_hessian

set_hessian(...) unbound psi4.RHF method

set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
psi4.RHF.set_reference_wavefunction()

Python Library Documentation: method set_reference_wavefunction

set_reference_wavefunction(...) unbound psi4.RHF method

set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.RHF.shallow_copy()

Python Library Documentation: method shallow_copy

shallow_copy(...) unbound psi4.RHF method

shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.RHF.sobasisset()

Python Library Documentation: method sobasisset

sobasisset(...) unbound psi4.RHF method

sobasisset( (Wavefunction)arg1) -> SOBasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
psi4.RHF.soccpi()

Python Library Documentation: method soccpi

soccpi(...) unbound psi4.RHF method

soccpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})

ROHF

psi4.ROHF.Ca()

Python Library Documentation: method Ca

Ca(...) unbound psi4.ROHF method

Ca( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
psi4.ROHF.Ca_subset()

Python Library Documentation: method Ca_subset

Ca_subset(...) unbound psi4.ROHF method

Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.ROHF.Cb()

Python Library Documentation: method Cb

Cb(...) unbound psi4.ROHF method

Cb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
psi4.ROHF.Cb_subset()

Python Library Documentation: method Cb_subset

Cb_subset(...) unbound psi4.ROHF method

Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.ROHF.Da()

Python Library Documentation: method Da

Da(...) unbound psi4.ROHF method

Da( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
psi4.ROHF.Db()

Python Library Documentation: method Db

Db(...) unbound psi4.ROHF method

Db( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
psi4.ROHF.Fa()

Python Library Documentation: method Fa

Fa(...) unbound psi4.ROHF method

Fa( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
psi4.ROHF.Fb()

Python Library Documentation: method Fb

Fb(...) unbound psi4.ROHF method

Fb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
psi4.ROHF.X()

Python Library Documentation: method X

X(...) unbound psi4.ROHF method

X( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
psi4.ROHF.add_postiteration_callback()

Python Library Documentation: method add_postiteration_callback

add_postiteration_callback(...) unbound psi4.ROHF method

add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.ROHF.add_preiteration_callback()

Python Library Documentation: method add_preiteration_callback

add_preiteration_callback(...) unbound psi4.ROHF method

add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.ROHF.alpha_orbital_space()

Python Library Documentation: method alpha_orbital_space

alpha_orbital_space(...) unbound psi4.ROHF method

alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.ROHF.aotoso()

Python Library Documentation: method aotoso

aotoso(...) unbound psi4.ROHF method

aotoso( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
psi4.ROHF.atomic_point_charges()

Python Library Documentation: method atomic_point_charges

atomic_point_charges(...) unbound psi4.ROHF method

atomic_point_charges( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
psi4.ROHF.basisset()

Python Library Documentation: method basisset

basisset(...) unbound psi4.ROHF method

basisset( (Wavefunction)arg1) -> BasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
psi4.ROHF.beta_orbital_space()

Python Library Documentation: method beta_orbital_space

beta_orbital_space(...) unbound psi4.ROHF method

beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.ROHF.compute_energy()

Python Library Documentation: method compute_energy

compute_energy(...) unbound psi4.ROHF method

compute_energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d compute_energy(N3psi12WavefunctionE {lvalue})
psi4.ROHF.compute_gradient()

Python Library Documentation: method compute_gradient

compute_gradient(...) unbound psi4.ROHF method

compute_gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
psi4.ROHF.deep_copy()

Python Library Documentation: method deep_copy

deep_copy(...) unbound psi4.ROHF method

deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.ROHF.doccpi()

Python Library Documentation: method doccpi

doccpi(...) unbound psi4.ROHF method

doccpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
psi4.ROHF.energy()

Python Library Documentation: method energy

energy(...) unbound psi4.ROHF method

energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d energy(N3psi12WavefunctionE {lvalue})
psi4.ROHF.epsilon_a()

Python Library Documentation: method epsilon_a

epsilon_a(...) unbound psi4.ROHF method

epsilon_a( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
psi4.ROHF.epsilon_a_subset()

Python Library Documentation: method epsilon_a_subset

epsilon_a_subset(...) unbound psi4.ROHF method

epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.ROHF.epsilon_b()

Python Library Documentation: method epsilon_b

epsilon_b(...) unbound psi4.ROHF method

epsilon_b( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
psi4.ROHF.epsilon_b_subset()

Python Library Documentation: method epsilon_b_subset

epsilon_b_subset(...) unbound psi4.ROHF method

epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.ROHF.frequencies()

Python Library Documentation: method frequencies

frequencies(...) unbound psi4.ROHF method

frequencies( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
psi4.ROHF.frzcpi()

Python Library Documentation: method frzcpi

frzcpi(...) unbound psi4.ROHF method

frzcpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
psi4.ROHF.frzvpi()

Python Library Documentation: method frzvpi

frzvpi(...) unbound psi4.ROHF method

frzvpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
psi4.ROHF.gradient()

Python Library Documentation: method gradient

gradient(...) unbound psi4.ROHF method

gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
psi4.ROHF.hessian()

Python Library Documentation: method hessian

hessian(...) unbound psi4.ROHF method

hessian( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
psi4.ROHF.moFa()

Python Library Documentation: method moFa

moFa(...) unbound psi4.ROHF method

moFa( (ROHF)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE moFa(N3psi3scf4ROHFE {lvalue})
psi4.ROHF.moFb()

Python Library Documentation: method moFb

moFb(...) unbound psi4.ROHF method

moFb( (ROHF)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE moFb(N3psi3scf4ROHFE {lvalue})
psi4.ROHF.moFeff()

Python Library Documentation: method moFeff

moFeff(...) unbound psi4.ROHF method

moFeff( (ROHF)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE moFeff(N3psi3scf4ROHFE {lvalue})
psi4.ROHF.molecule()

Python Library Documentation: method molecule

molecule(...) unbound psi4.ROHF method

molecule( (Wavefunction)arg1) -> Molecule :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
psi4.ROHF.nalpha()

Python Library Documentation: method nalpha

nalpha(...) unbound psi4.ROHF method

nalpha( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nalpha(N3psi12WavefunctionE {lvalue})

nalpha( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nalpha(N3psi12WavefunctionE {lvalue})
psi4.ROHF.nalphapi()

Python Library Documentation: method nalphapi

nalphapi(...) unbound psi4.ROHF method

nalphapi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
psi4.ROHF.name()

Python Library Documentation: method name

name(...) unbound psi4.ROHF method

name( (Wavefunction)arg1) -> str :

The level of theory this wavefunction corresponds to.

C++ signature :

Ss name(N3psi12WavefunctionE {lvalue})
psi4.ROHF.nbeta()

Python Library Documentation: method nbeta

nbeta(...) unbound psi4.ROHF method

nbeta( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nbeta(N3psi12WavefunctionE {lvalue})

nbeta( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nbeta(N3psi12WavefunctionE {lvalue})
psi4.ROHF.nbetapi()

Python Library Documentation: method nbetapi

nbetapi(...) unbound psi4.ROHF method

nbetapi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
psi4.ROHF.nfrzc()

Python Library Documentation: method nfrzc

nfrzc(...) unbound psi4.ROHF method

nfrzc( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nfrzc(N3psi12WavefunctionE {lvalue})
psi4.ROHF.nirrep()

Python Library Documentation: method nirrep

nirrep(...) unbound psi4.ROHF method

nirrep( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nirrep(N3psi12WavefunctionE {lvalue})
psi4.ROHF.nmo()

Python Library Documentation: method nmo

nmo(...) unbound psi4.ROHF method

nmo( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nmo(N3psi12WavefunctionE {lvalue})
psi4.ROHF.nmopi()

Python Library Documentation: method nmopi

nmopi(...) unbound psi4.ROHF method

nmopi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
psi4.ROHF.normalmodes()

Python Library Documentation: method normalmodes

normalmodes(...) unbound psi4.ROHF method

normalmodes( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
psi4.ROHF.nso()

Python Library Documentation: method nso

nso(...) unbound psi4.ROHF method

nso( (Wavefunction)arg1) -> int :

docstring

C++ signature :

i nso(N3psi12WavefunctionE {lvalue})
psi4.ROHF.nsopi()

Python Library Documentation: method nsopi

nsopi(...) unbound psi4.ROHF method

nsopi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
psi4.ROHF.occupation_a()

Python Library Documentation: method occupation_a

occupation_a(...) unbound psi4.ROHF method

occupation_a( (HF)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
psi4.ROHF.occupation_b()

Python Library Documentation: method occupation_b

occupation_b(...) unbound psi4.ROHF method

occupation_b( (HF)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
psi4.ROHF.reference_wavefunction()

Python Library Documentation: method reference_wavefunction

reference_wavefunction(...) unbound psi4.ROHF method

reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :

docstring

C++ signature :

N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
psi4.ROHF.same_a_b_dens()

Python Library Documentation: method same_a_b_dens

same_a_b_dens(...) unbound psi4.ROHF method

same_a_b_dens( (Wavefunction)arg1) -> bool :

docstring

C++ signature :

b same_a_b_dens(N3psi12WavefunctionE {lvalue})
psi4.ROHF.same_a_b_orbs()

Python Library Documentation: method same_a_b_orbs

same_a_b_orbs(...) unbound psi4.ROHF method

same_a_b_orbs( (Wavefunction)arg1) -> bool :

docstring

C++ signature :

b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
psi4.ROHF.semicanonicalize()

Python Library Documentation: method semicanonicalize

semicanonicalize(...) unbound psi4.ROHF method

semicanonicalize( (HF)arg1) -> None :

docstring

C++ signature :

void semicanonicalize(N3psi3scf2HFE {lvalue})
psi4.ROHF.set_frequencies()

Python Library Documentation: method set_frequencies

set_frequencies(...) unbound psi4.ROHF method

set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :

docstring

C++ signature :

void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
psi4.ROHF.set_gradient()

Python Library Documentation: method set_gradient

set_gradient(...) unbound psi4.ROHF method

set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
psi4.ROHF.set_hessian()

Python Library Documentation: method set_hessian

set_hessian(...) unbound psi4.ROHF method

set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :

docstring

C++ signature :

void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
psi4.ROHF.set_reference_wavefunction()

Python Library Documentation: method set_reference_wavefunction

set_reference_wavefunction(...) unbound psi4.ROHF method

set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.ROHF.shallow_copy()

Python Library Documentation: method shallow_copy

shallow_copy(...) unbound psi4.ROHF method

shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.ROHF.sobasisset()

Python Library Documentation: method sobasisset

sobasisset(...) unbound psi4.ROHF method

sobasisset( (Wavefunction)arg1) -> SOBasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
psi4.ROHF.soccpi()

Python Library Documentation: method soccpi

soccpi(...) unbound psi4.ROHF method

soccpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})

SOBasisSet

psi4.SOBasisSet.petite_list()

Python Library Documentation: method petite_list

petite_list(...) unbound psi4.SOBasisSet method

petite_list( (SOBasisSet)arg1) -> PetiteList :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10PetiteListEEE petite_list(N3psi10SOBasisSetE {lvalue})

SuperFunctional

psi4.SuperFunctional.add_c_functional()

Python Library Documentation: method add_c_functional

add_c_functional(...) unbound psi4.SuperFunctional method

add_c_functional( (SuperFunctional)arg1, (Functional)arg2) -> None :

docstring

C++ signature :

void add_c_functional(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi10FunctionalEEE)
psi4.SuperFunctional.add_x_functional()

Python Library Documentation: method add_x_functional

add_x_functional(...) unbound psi4.SuperFunctional method

add_x_functional( (SuperFunctional)arg1, (Functional)arg2) -> None :

docstring

C++ signature :

void add_x_functional(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi10FunctionalEEE)
psi4.SuperFunctional.allocate()

Python Library Documentation: method allocate

allocate(...) unbound psi4.SuperFunctional method

allocate( (SuperFunctional)arg1) -> None :

docstring

C++ signature :

void allocate(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.ansatz()

Python Library Documentation: method ansatz

ansatz(...) unbound psi4.SuperFunctional method

ansatz( (SuperFunctional)arg1) -> int :

docstring

C++ signature :

i ansatz(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.blank()

Python Library Documentation: built-in function blank

blank(...)

blank() -> SuperFunctional :

docstring

C++ signature :

N5boost10shared_ptrIN3psi15SuperFunctionalEEE blank()
psi4.SuperFunctional.build()

Python Library Documentation: built-in function build

build(...)

build( (str)arg1, (int)arg2, (int)arg3) -> SuperFunctional :

docstring

C++ signature :

N5boost10shared_ptrIN3psi15SuperFunctionalEEE build(Ss,i,i)
psi4.SuperFunctional.c_alpha()

Python Library Documentation: method c_alpha

c_alpha(...) unbound psi4.SuperFunctional method

c_alpha( (SuperFunctional)arg1) -> float :

docstring

C++ signature :

d c_alpha(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.c_functional()

Python Library Documentation: method c_functional

c_functional(...) unbound psi4.SuperFunctional method

c_functional( (SuperFunctional)arg1, (str)arg2) -> Functional :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10FunctionalEEE c_functional(N3psi15SuperFunctionalE {lvalue},Ss)
psi4.SuperFunctional.c_omega()

Python Library Documentation: method c_omega

c_omega(...) unbound psi4.SuperFunctional method

c_omega( (SuperFunctional)arg1) -> float :

docstring

C++ signature :

d c_omega(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.c_os_alpha()

Python Library Documentation: method c_os_alpha

c_os_alpha(...) unbound psi4.SuperFunctional method

c_os_alpha( (SuperFunctional)arg1) -> float :

docstring

C++ signature :

d c_os_alpha(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.c_ss_alpha()

Python Library Documentation: method c_ss_alpha

c_ss_alpha(...) unbound psi4.SuperFunctional method

c_ss_alpha( (SuperFunctional)arg1) -> float :

docstring

C++ signature :

d c_ss_alpha(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.citation()

Python Library Documentation: method citation

citation(...) unbound psi4.SuperFunctional method

citation( (SuperFunctional)arg1) -> str :

docstring

C++ signature :

Ss citation(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.deriv()

Python Library Documentation: method deriv

deriv(...) unbound psi4.SuperFunctional method

deriv( (SuperFunctional)arg1) -> int :

docstring

C++ signature :

i deriv(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.description()

Python Library Documentation: method description

description(...) unbound psi4.SuperFunctional method

description( (SuperFunctional)arg1) -> str :

docstring

C++ signature :

Ss description(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.dispersion()

Python Library Documentation: method dispersion

dispersion(...) unbound psi4.SuperFunctional method

dispersion( (SuperFunctional)arg1) -> Dispersion :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10DispersionEEE dispersion(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.is_c_hybrid()

Python Library Documentation: method is_c_hybrid

is_c_hybrid(...) unbound psi4.SuperFunctional method

is_c_hybrid( (SuperFunctional)arg1) -> bool :

docstring

C++ signature :

b is_c_hybrid(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.is_c_lrc()

Python Library Documentation: method is_c_lrc

is_c_lrc(...) unbound psi4.SuperFunctional method

is_c_lrc( (SuperFunctional)arg1) -> bool :

docstring

C++ signature :

b is_c_lrc(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.is_c_scs_hybrid()

Python Library Documentation: method is_c_scs_hybrid

is_c_scs_hybrid(...) unbound psi4.SuperFunctional method

is_c_scs_hybrid( (SuperFunctional)arg1) -> bool :

docstring

C++ signature :

b is_c_scs_hybrid(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.is_gga()

Python Library Documentation: method is_gga

is_gga(...) unbound psi4.SuperFunctional method

is_gga( (SuperFunctional)arg1) -> bool :

docstring

C++ signature :

b is_gga(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.is_meta()

Python Library Documentation: method is_meta

is_meta(...) unbound psi4.SuperFunctional method

is_meta( (SuperFunctional)arg1) -> bool :

docstring

C++ signature :

b is_meta(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.is_x_hybrid()

Python Library Documentation: method is_x_hybrid

is_x_hybrid(...) unbound psi4.SuperFunctional method

is_x_hybrid( (SuperFunctional)arg1) -> bool :

docstring

C++ signature :

b is_x_hybrid(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.is_x_lrc()

Python Library Documentation: method is_x_lrc

is_x_lrc(...) unbound psi4.SuperFunctional method

is_x_lrc( (SuperFunctional)arg1) -> bool :

docstring

C++ signature :

b is_x_lrc(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.max_points()

Python Library Documentation: method max_points

max_points(...) unbound psi4.SuperFunctional method

max_points( (SuperFunctional)arg1) -> int :

docstring

C++ signature :

i max_points(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.name()

Python Library Documentation: method name

name(...) unbound psi4.SuperFunctional method

name( (SuperFunctional)arg1) -> str :

docstring

C++ signature :

Ss name(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.print_detail()

Python Library Documentation: method print_detail

print_detail(...) unbound psi4.SuperFunctional method

print_detail( (SuperFunctional)arg1, (int)arg2) -> None :

docstring

C++ signature :

void print_detail(N3psi15SuperFunctionalE {lvalue},i)
psi4.SuperFunctional.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.SuperFunctional method

print_out( (SuperFunctional)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.set_c_alpha()

Python Library Documentation: method set_c_alpha

set_c_alpha(...) unbound psi4.SuperFunctional method

set_c_alpha( (SuperFunctional)arg1, (float)arg2) -> None :

docstring

C++ signature :

void set_c_alpha(N3psi15SuperFunctionalE {lvalue},d)
psi4.SuperFunctional.set_c_omega()

Python Library Documentation: method set_c_omega

set_c_omega(...) unbound psi4.SuperFunctional method

set_c_omega( (SuperFunctional)arg1, (float)arg2) -> None :

docstring

C++ signature :

void set_c_omega(N3psi15SuperFunctionalE {lvalue},d)
psi4.SuperFunctional.set_c_os_alpha()

Python Library Documentation: method set_c_os_alpha

set_c_os_alpha(...) unbound psi4.SuperFunctional method

set_c_os_alpha( (SuperFunctional)arg1, (float)arg2) -> None :

docstring

C++ signature :

void set_c_os_alpha(N3psi15SuperFunctionalE {lvalue},d)
psi4.SuperFunctional.set_c_ss_alpha()

Python Library Documentation: method set_c_ss_alpha

set_c_ss_alpha(...) unbound psi4.SuperFunctional method

set_c_ss_alpha( (SuperFunctional)arg1, (float)arg2) -> None :

docstring

C++ signature :

void set_c_ss_alpha(N3psi15SuperFunctionalE {lvalue},d)
psi4.SuperFunctional.set_citation()

Python Library Documentation: method set_citation

set_citation(...) unbound psi4.SuperFunctional method

set_citation( (SuperFunctional)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_citation(N3psi15SuperFunctionalE {lvalue},Ss)
psi4.SuperFunctional.set_deriv()

Python Library Documentation: method set_deriv

set_deriv(...) unbound psi4.SuperFunctional method

set_deriv( (SuperFunctional)arg1, (int)arg2) -> None :

docstring

C++ signature :

void set_deriv(N3psi15SuperFunctionalE {lvalue},i)
psi4.SuperFunctional.set_description()

Python Library Documentation: method set_description

set_description(...) unbound psi4.SuperFunctional method

set_description( (SuperFunctional)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_description(N3psi15SuperFunctionalE {lvalue},Ss)
psi4.SuperFunctional.set_dispersion()

Python Library Documentation: method set_dispersion

set_dispersion(...) unbound psi4.SuperFunctional method

set_dispersion( (SuperFunctional)arg1, (Dispersion)arg2) -> None :

docstring

C++ signature :

void set_dispersion(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi10DispersionEEE)
psi4.SuperFunctional.set_max_points()

Python Library Documentation: method set_max_points

set_max_points(...) unbound psi4.SuperFunctional method

set_max_points( (SuperFunctional)arg1, (int)arg2) -> None :

docstring

C++ signature :

void set_max_points(N3psi15SuperFunctionalE {lvalue},i)
psi4.SuperFunctional.set_name()

Python Library Documentation: method set_name

set_name(...) unbound psi4.SuperFunctional method

set_name( (SuperFunctional)arg1, (str)arg2) -> None :

docstring

C++ signature :

void set_name(N3psi15SuperFunctionalE {lvalue},Ss)
psi4.SuperFunctional.set_x_alpha()

Python Library Documentation: method set_x_alpha

set_x_alpha(...) unbound psi4.SuperFunctional method

set_x_alpha( (SuperFunctional)arg1, (float)arg2) -> None :

docstring

C++ signature :

void set_x_alpha(N3psi15SuperFunctionalE {lvalue},d)
psi4.SuperFunctional.set_x_omega()

Python Library Documentation: method set_x_omega

set_x_omega(...) unbound psi4.SuperFunctional method

set_x_omega( (SuperFunctional)arg1, (float)arg2) -> None :

docstring

C++ signature :

void set_x_omega(N3psi15SuperFunctionalE {lvalue},d)
psi4.SuperFunctional.test_functional()

Python Library Documentation: method test_functional

test_functional(...) unbound psi4.SuperFunctional method

test_functional( (SuperFunctional)arg1, (Vector)arg2, (Vector)arg3, (Vector)arg4, (Vector)arg5, (Vector)arg6, (Vector)arg7, (Vector)arg8) -> None :

docstring

C++ signature :

void test_functional(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
psi4.SuperFunctional.value()

Python Library Documentation: method value

value(...) unbound psi4.SuperFunctional method

value( (SuperFunctional)arg1, (str)arg2) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE value(N3psi15SuperFunctionalE {lvalue},Ss)
psi4.SuperFunctional.x_alpha()

Python Library Documentation: method x_alpha

x_alpha(...) unbound psi4.SuperFunctional method

x_alpha( (SuperFunctional)arg1) -> float :

docstring

C++ signature :

d x_alpha(N3psi15SuperFunctionalE {lvalue})
psi4.SuperFunctional.x_functional()

Python Library Documentation: method x_functional

x_functional(...) unbound psi4.SuperFunctional method

x_functional( (SuperFunctional)arg1, (str)arg2) -> Functional :

docstring

C++ signature :

N5boost10shared_ptrIN3psi10FunctionalEEE x_functional(N3psi15SuperFunctionalE {lvalue},Ss)
psi4.SuperFunctional.x_omega()

Python Library Documentation: method x_omega

x_omega(...) unbound psi4.SuperFunctional method

x_omega( (SuperFunctional)arg1) -> float :

docstring

C++ signature :

d x_omega(N3psi15SuperFunctionalE {lvalue})

SymmetryOperation

psi4.SymmetryOperation.E()

Python Library Documentation: method E

E(...) unbound psi4.SymmetryOperation method

E( (SymmetryOperation)arg1) -> None :

Set equal to E

C++ signature :

void E(N3psi17SymmetryOperationE {lvalue})
psi4.SymmetryOperation.c2_x()

Python Library Documentation: method c2_x

c2_x(...) unbound psi4.SymmetryOperation method

c2_x( (SymmetryOperation)arg1) -> None :

Set equal to C2 about the x axis

C++ signature :

void c2_x(N3psi17SymmetryOperationE {lvalue})
psi4.SymmetryOperation.c2_y()

Python Library Documentation: method c2_y

c2_y(...) unbound psi4.SymmetryOperation method

c2_y( (SymmetryOperation)arg1) -> None :

Set equal to C2 about the y axis

C++ signature :

void c2_y(N3psi17SymmetryOperationE {lvalue})
psi4.SymmetryOperation.c2_z()

Python Library Documentation: method c2_z

c2_z(...) unbound psi4.SymmetryOperation method

c2_z( (SymmetryOperation)arg1) -> None :

Set equal to C2 about the z axis

C++ signature :

void c2_z(N3psi17SymmetryOperationE {lvalue})
psi4.SymmetryOperation.i()

Python Library Documentation: method i

i(...) unbound psi4.SymmetryOperation method

i( (SymmetryOperation)arg1) -> None :

Set equal to an inversion

C++ signature :

void i(N3psi17SymmetryOperationE {lvalue})
psi4.SymmetryOperation.operate()

Python Library Documentation: method operate

operate(...) unbound psi4.SymmetryOperation method

operate( (SymmetryOperation)arg1, (SymmetryOperation)arg2) -> SymmetryOperation :

Performs the operation arg2 * arg1

C++ signature :

N3psi17SymmetryOperationE operate(N3psi17SymmetryOperationE {lvalue},N3psi17SymmetryOperationE)
psi4.SymmetryOperation.rotate_n()

Python Library Documentation: method rotate_n

rotate_n(...) unbound psi4.SymmetryOperation method

rotate_n( (SymmetryOperation)arg1, (int)arg2) -> None :

Set equal to a clockwise rotation by 2pi/n

C++ signature :

void rotate_n(N3psi17SymmetryOperationE {lvalue},i)
psi4.SymmetryOperation.rotate_theta()

Python Library Documentation: method rotate_theta

rotate_theta(...) unbound psi4.SymmetryOperation method

rotate_theta( (SymmetryOperation)arg1, (float)arg2) -> None :

Set equal to a clockwise rotation by theta

C++ signature :

void rotate_theta(N3psi17SymmetryOperationE {lvalue},d)
psi4.SymmetryOperation.sigma_xy()

Python Library Documentation: method sigma_xy

sigma_xy(...) unbound psi4.SymmetryOperation method

sigma_xy( (SymmetryOperation)arg1) -> None :

Set equal to reflection in xy plane

C++ signature :

void sigma_xy(N3psi17SymmetryOperationE {lvalue})
psi4.SymmetryOperation.sigma_xz()

Python Library Documentation: method sigma_xz

sigma_xz(...) unbound psi4.SymmetryOperation method

sigma_xz( (SymmetryOperation)arg1) -> None :

Set equal to reflection in xz plane

C++ signature :

void sigma_xz(N3psi17SymmetryOperationE {lvalue})
psi4.SymmetryOperation.sigma_yz()

Python Library Documentation: method sigma_yz

sigma_yz(...) unbound psi4.SymmetryOperation method

sigma_yz( (SymmetryOperation)arg1) -> None :

Set equal to reflection in yz plane

C++ signature :

void sigma_yz(N3psi17SymmetryOperationE {lvalue})
psi4.SymmetryOperation.trace()

Python Library Documentation: method trace

trace(...) unbound psi4.SymmetryOperation method

trace( (SymmetryOperation)arg1) -> float :

Returns trace of transformation matrix

C++ signature :

d trace(N3psi17SymmetryOperationE {lvalue})
psi4.SymmetryOperation.transform()

Python Library Documentation: method transform

transform(...) unbound psi4.SymmetryOperation method

transform( (SymmetryOperation)arg1, (SymmetryOperation)arg2) -> SymmetryOperation :

Performs the transform arg2 * arg1 * arg2~

C++ signature :

N3psi17SymmetryOperationE transform(N3psi17SymmetryOperationE {lvalue},N3psi17SymmetryOperationE)
psi4.SymmetryOperation.transpose()

Python Library Documentation: method transpose

transpose(...) unbound psi4.SymmetryOperation method

transpose( (SymmetryOperation)arg1) -> None :

Performs transposition of matrix operation

C++ signature :

void transpose(N3psi17SymmetryOperationE {lvalue})
psi4.SymmetryOperation.unit()

Python Library Documentation: method unit

unit(...) unbound psi4.SymmetryOperation method

unit( (SymmetryOperation)arg1) -> None :

Set equal to a unit matrix

C++ signature :

void unit(N3psi17SymmetryOperationE {lvalue})
psi4.SymmetryOperation.zero()

Python Library Documentation: method zero

zero(...) unbound psi4.SymmetryOperation method

zero( (SymmetryOperation)arg1) -> None :

Zero out the symmetry operation

C++ signature :

void zero(N3psi17SymmetryOperationE {lvalue})

ThreeCenterOverlapInt

psi4.ThreeCenterOverlapInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.ThreeCenterOverlapInt method

compute_shell( (ThreeCenterOverlapInt)arg1, (int)arg2, (int)arg3, (int)arg4) -> None :

docstring

C++ signature :

void compute_shell(N3psi21ThreeCenterOverlapIntE {lvalue},i,i,i)
psi4.ThreeCenterOverlapInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.ThreeCenterOverlapInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.ThreeCenterOverlapInt method

set_enable_pybuffer( (ThreeCenterOverlapInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi21ThreeCenterOverlapIntE {lvalue},b)

TracelessQuadrupoleInt

psi4.TracelessQuadrupoleInt.basis()

Python Library Documentation: property

The basis set on center one
psi4.TracelessQuadrupoleInt.basis1()

Python Library Documentation: property

The basis set on center one
psi4.TracelessQuadrupoleInt.basis2()

Python Library Documentation: property

The basis set on center two
psi4.TracelessQuadrupoleInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.TracelessQuadrupoleInt method

compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :

docstring

C++ signature :

void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
psi4.TracelessQuadrupoleInt.origin()

Python Library Documentation: property

The origin about which the one body ints are being computed.
psi4.TracelessQuadrupoleInt.py_buffer()

Python Library Documentation: property

docstring
psi4.TracelessQuadrupoleInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.TracelessQuadrupoleInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.TracelessQuadrupoleInt method

set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)

TwoBodyAOInt

psi4.TwoBodyAOInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.TwoBodyAOInt method

compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :

docstring

C++ signature :

m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
psi4.TwoBodyAOInt.py_buffer()

Python Library Documentation: property

docstring
psi4.TwoBodyAOInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.TwoBodyAOInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.TwoBodyAOInt method

set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)

TwoElectronInt

psi4.TwoElectronInt.compute_shell()

Python Library Documentation: method compute_shell

compute_shell(...) unbound psi4.TwoElectronInt method

compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :

docstring

C++ signature :

m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
psi4.TwoElectronInt.py_buffer()

Python Library Documentation: property

docstring
psi4.TwoElectronInt.py_buffer_object()

Python Library Documentation: property

docstring
psi4.TwoElectronInt.set_enable_pybuffer()

Python Library Documentation: method set_enable_pybuffer

set_enable_pybuffer(...) unbound psi4.TwoElectronInt method

set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :

docstring

C++ signature :

void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)

Vector

psi4.Vector.array_interfaces()

Python Library Documentation: method array_interfaces

array_interfaces(...) unbound psi4.Vector method

array_interfaces( (Vector)arg1) -> list :

docstring

C++ signature :

N5boost6python4listE array_interfaces(N5boost10shared_ptrIN3psi6VectorEEE)
psi4.Vector.dim()

Python Library Documentation: method dim

dim(...) unbound psi4.Vector method

dim( (Vector)arg1, (int)arg2) -> int :

docstring

C++ signature :

i dim(N3psi6VectorE {lvalue},i)
psi4.Vector.from_array()

Python Library Documentation: method array_to_matrix in module p4util.numpy_helper

array_to_matrix(self, arr, name=’New Matrix’, dim1=None, dim2=None) method of Boost.Python.class instance

Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).

Parameters

arr : array or list of arrays

Numpy array or list of arrays to use as the data for a new psi4.Matrix

name : str

Name to give the new psi4.Matrix

dim1 : list, tuple, or psi4.Dimension (optional)

If a single dense numpy array is given, a dimension can be supplied to

apply irreps to this array. Note that this discards all extra information

given in the matrix besides the diagonal blocks determined by the passed

dimension.

dim2 :

Same as dim1 only if using a Psi4.Dimension object.

Returns

ret : psi4.Vector or psi4.Matrix

Returns the given Psi4 object

Notes

This is a generalized function to convert a NumPy array to

Examples

>>> data = np.random.rand(20)
>>> vector = array_to_matrix(data)
>>> irrep_data = [np.random.rand(2, 2), np.empty(shape=(0,3)), np.random.rand(4, 4)]
>>> matrix = array_to_matrix(irrep_data)
>>> print matrix.rowspi().to_tuple()
>>> (2, 0, 4)
psi4.Vector.get()

Python Library Documentation: method get

get(...) unbound psi4.Vector method

get( (Vector)arg1, (int)arg2) -> float :

docstring

C++ signature :

d get(N3psi6VectorE {lvalue},i)

get( (Vector)arg1, (int)arg2, (int)arg3) -> float :

docstring

C++ signature :

d get(N3psi6VectorE {lvalue},i,i)
psi4.Vector.nirrep()

Python Library Documentation: method nirrep

nirrep(...) unbound psi4.Vector method

nirrep( (Vector)arg1) -> int :

docstring

C++ signature :

i nirrep(N3psi6VectorE {lvalue})
psi4.Vector.np()

Python Library Documentation: property

psi4.Vector.print_out()

Python Library Documentation: method print_out

print_out(...) unbound psi4.Vector method

print_out( (Vector)arg1) -> None :

docstring

C++ signature :

void print_out(N3psi6VectorE {lvalue})
psi4.Vector.scale()

Python Library Documentation: method scale

scale(...) unbound psi4.Vector method

scale( (Vector)arg1, (float)arg2) -> None :

docstring

C++ signature :

void scale(N3psi6VectorE {lvalue},d)
psi4.Vector.set()

Python Library Documentation: method set

set(...) unbound psi4.Vector method

set( (Vector)arg1, (int)arg2, (float)arg3) -> None :

docstring

C++ signature :

void set(N3psi6VectorE {lvalue},i,d)

set( (Vector)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :

docstring

C++ signature :

void set(N3psi6VectorE {lvalue},i,i,d)
psi4.Vector.shape()

Python Library Documentation: property

psi4.Vector.to_array()

Python Library Documentation: method to_array in module p4util.numpy_helper

to_array(matrix, copy=True, dense=False) unbound psi4.Vector method

Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply

consturcts a view.

Vector3

psi4.Vector3.cross()

Python Library Documentation: method cross

cross(...) unbound psi4.Vector3 method

cross( (Vector3)arg1, (Vector3)arg2) -> Vector3 :

Returns cross product of arg1 and arg2

C++ signature :

N3psi7Vector3E cross(N3psi7Vector3E {lvalue},N3psi7Vector3E)
psi4.Vector3.distance()

Python Library Documentation: method distance

distance(...) unbound psi4.Vector3 method

distance( (Vector3)arg1, (Vector3)arg2) -> float :

Returns distance between two points represented by arg1 and arg2

C++ signature :

d distance(N3psi7Vector3E {lvalue},N3psi7Vector3E)
psi4.Vector3.dot()

Python Library Documentation: method dot

dot(...) unbound psi4.Vector3 method

dot( (Vector3)arg1, (Vector3)arg2) -> float :

Returns dot product of arg1 and arg2

C++ signature :

d dot(N3psi7Vector3E {lvalue},N3psi7Vector3E)
psi4.Vector3.norm()

Python Library Documentation: method norm

norm(...) unbound psi4.Vector3 method

norm( (Vector3)arg1) -> float :

Returns Euclidean norm of arg1

C++ signature :

d norm(N3psi7Vector3E {lvalue})
psi4.Vector3.normalize()

Python Library Documentation: method normalize

normalize(...) unbound psi4.Vector3 method

normalize( (Vector3)arg1) -> None :

Returns vector of unit length and arg1 direction

C++ signature :

void normalize(N3psi7Vector3E {lvalue})

View

Wavefunction

psi4.Wavefunction.Ca()

Python Library Documentation: method Ca

Ca(...) unbound psi4.Wavefunction method

Ca( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.Ca_subset()

Python Library Documentation: method Ca_subset

Ca_subset(...) unbound psi4.Wavefunction method

Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.Wavefunction.Cb()

Python Library Documentation: method Cb

Cb(...) unbound psi4.Wavefunction method

Cb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.Cb_subset()

Python Library Documentation: method Cb_subset

Cb_subset(...) unbound psi4.Wavefunction method

Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.Wavefunction.Da()

Python Library Documentation: method Da

Da(...) unbound psi4.Wavefunction method

Da( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.Db()

Python Library Documentation: method Db

Db(...) unbound psi4.Wavefunction method

Db( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.Fa()

Python Library Documentation: method Fa

Fa(...) unbound psi4.Wavefunction method

Fa( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.Fb()

Python Library Documentation: method Fb

Fb(...) unbound psi4.Wavefunction method

Fb( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.X()

Python Library Documentation: method X

X(...) unbound psi4.Wavefunction method

X( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.add_postiteration_callback()

Python Library Documentation: method add_postiteration_callback

add_postiteration_callback(...) unbound psi4.Wavefunction method

add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.Wavefunction.add_preiteration_callback()

Python Library Documentation: method add_preiteration_callback

add_preiteration_callback(...) unbound psi4.Wavefunction method

add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :

docstring

C++ signature :

void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
psi4.Wavefunction.alpha_orbital_space()

Python Library Documentation: method alpha_orbital_space

alpha_orbital_space(...) unbound psi4.Wavefunction method

alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.Wavefunction.aotoso()

Python Library Documentation: method aotoso

aotoso(...) unbound psi4.Wavefunction method

aotoso( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.atomic_point_charges()

Python Library Documentation: method atomic_point_charges

atomic_point_charges(...) unbound psi4.Wavefunction method

atomic_point_charges( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.basisset()

Python Library Documentation: method basisset

basisset(...) unbound psi4.Wavefunction method

basisset( (Wavefunction)arg1) -> BasisSet :

docstring

C++ signature :

N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.beta_orbital_space()

Python Library Documentation: method beta_orbital_space

beta_orbital_space(...) unbound psi4.Wavefunction method

beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :

docstring

C++ signature :

N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
psi4.Wavefunction.compute_energy()

Python Library Documentation: method compute_energy

compute_energy(...) unbound psi4.Wavefunction method

compute_energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d compute_energy(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.compute_gradient()

Python Library Documentation: method compute_gradient

compute_gradient(...) unbound psi4.Wavefunction method

compute_gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.deep_copy()

Python Library Documentation: method deep_copy

deep_copy(...) unbound psi4.Wavefunction method

deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :

docstring

C++ signature :

void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
psi4.Wavefunction.doccpi()

Python Library Documentation: method doccpi

doccpi(...) unbound psi4.Wavefunction method

doccpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.energy()

Python Library Documentation: method energy

energy(...) unbound psi4.Wavefunction method

energy( (Wavefunction)arg1) -> float :

docstring

C++ signature :

d energy(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.epsilon_a()

Python Library Documentation: method epsilon_a

epsilon_a(...) unbound psi4.Wavefunction method

epsilon_a( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.epsilon_a_subset()

Python Library Documentation: method epsilon_a_subset

epsilon_a_subset(...) unbound psi4.Wavefunction method

epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.Wavefunction.epsilon_b()

Python Library Documentation: method epsilon_b

epsilon_b(...) unbound psi4.Wavefunction method

epsilon_b( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.epsilon_b_subset()

Python Library Documentation: method epsilon_b_subset

epsilon_b_subset(...) unbound psi4.Wavefunction method

epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
psi4.Wavefunction.frequencies()

Python Library Documentation: method frequencies

frequencies(...) unbound psi4.Wavefunction method

frequencies( (Wavefunction)arg1) -> Vector :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.frzcpi()

Python Library Documentation: method frzcpi

frzcpi(...) unbound psi4.Wavefunction method

frzcpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.frzvpi()

Python Library Documentation: method frzvpi

frzvpi(...) unbound psi4.Wavefunction method

frzvpi( (Wavefunction)arg1) -> Dimension :

docstring

C++ signature :

N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
psi4.Wavefunction.gradient()

Python Library Documentation: method gradient

gradient(...) unbound psi4.Wavefunction method

gradient( (Wavefunction)arg1) -> Matrix :

docstring

C++ signature :

N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
psi4.Wavefun