PSI4 API: Linking C++ and Python

psi4.core Module

C++ Innards of Psi4: Open-Source Quantum Chemistry

Functions

DASUM(arg0, arg1, arg2, arg3)	docstring
DAXPY(arg0, arg1, arg2, arg3, arg4, arg5, arg6)	docstring
DCOPY(arg0, arg1, arg2, arg3, arg4, arg5)	docstring
DDOT(arg0, arg1, arg2, arg3, arg4, arg5)	docstring
DGBMV(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DGEEV(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DGEMM(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DGEMV(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DGER(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DGETRF(arg0, arg1, arg2, arg3, arg4, arg5)	docstring
DGETRI(arg0, arg1, arg2, arg3, arg4, arg5, arg6)	docstring
DGETRS(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DNRM2(arg0, arg1, arg2, arg3)	docstring
DPOTRF(arg0, arg1, arg2, arg3, arg4)	docstring
DPOTRI(arg0, arg1, arg2, arg3, arg4)	docstring
DPOTRS(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DROT(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DSBMV(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DSCAL(arg0, arg1, arg2, arg3, arg4)	docstring
DSWAP(arg0, arg1, arg2, arg3, arg4, arg5)	docstring
DSYEV(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DSYMM(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DSYMV(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DSYR(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DSYR2(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DSYR2K(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DSYRK(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DSYSV(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DTBMV(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DTBSV(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DTRMM(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DTRMV(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DTRSM(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
DTRSV(arg0, arg1, arg2, arg3, arg4, arg5, …)	docstring
IDAMAX(arg0, arg1, arg2, arg3)	docstring
adc(ref_wfn)	Runs the ADC propagator code, for excited states.
array_variable(key)	Returns copy of the Matrix QCVariable key (case-insensitive); prefer variable()
array_variables()	Returns dictionary of all Matrix QCVariables; prefer variables()
be_quiet()	Redirects output to /dev/null.
benchmark_blas1(max_dim, min_time)	Perform benchmark traverse of BLAS 1 routines.
benchmark_blas2(max_dim, min_time)	Perform benchmark traverse of BLAS 2 routines.
benchmark_blas3(max_dim, min_time, nthread)	Perform benchmark traverse of BLAS 3 routines.
benchmark_disk(max_dim, min_time)	Perform benchmark of PSIO disk performance.
benchmark_integrals(max_am, min_time)	Perform benchmark of psi integrals (of libmints type).
benchmark_math(min_time)	Perform benchmark of common double floating point operations including most of cmath.
ccdensity(ref_wfn)	Runs the code to compute coupled cluster density matrices.
ccenergy(ref_wfn)	Runs the coupled cluster energy code.
cceom(ref_wfn)	Runs the equation of motion coupled cluster code for excited states.
cchbar(ref_wfn)	Runs the code to generate the similarity transformed Hamiltonian.
cclambda(ref_wfn)	Runs the coupled cluster lambda equations code.
ccresponse(ref_wfn)	Runs the coupled cluster response theory code.
cctransort(ref_wfn)	Runs cctransort that transforms and reorders integrals for use in the coupled cluster codes.
cctriples(ref_wfn)	Runs the coupled cluster (T) energy code.
clean()	Remove scratch files.
clean_options()	Reset options to clean state.
clean_timers()	Reinitialize timers for independent timer.dat entries.
clean_variables()	Empties all double and Matrix QCVariables that have been set in global memory.
close_outfile()	Closes the output file.
dct(ref_wfn)	Runs the density cumulant (functional) theory code.
del_array_variable(key)	Removes the Matrix QCVariable key (case-insensitive); prefer del_variable()
del_scalar_variable(key)	Removes the double QCVariable key (case-insensitive); prefer del_variable()
del_variable(key)	Removes scalar or array QCVariable key from global memory if present.
detci(ref_wfn)	Runs the determinant-based configuration interaction code.
dfmp2(ref_wfn)	Runs the DF-MP2 code.
dfocc(ref_wfn)	Runs the density-fitted orbital optimized CC codes.
dmrg(ref_wfn)	Runs the CheMPS2 interface DMRG code.
doublet(A, B, transA, transB)	Returns the multiplication of two matrices A and B, with options to transpose each beforehand
fcidump_tei_helper(nirrep, restricted, …)	Write integrals to file in FCIDUMP format
finalize()	Called upon psi4 module exit to closes timers and I/O.
flush_outfile()	Flushes the output file.
fnocc(ref_wfn)	Runs the FNO-CCSD(T)/QCISD(T)/MP4/CEPA energy code
get_active_molecule()	Returns the currently active molecule object.
get_array_variable(key)	Deprecated since version 1.4.
get_array_variables()	Deprecated since version 1.4.
get_atomic_point_charges()	Deprecated since version 1.4.
get_datadir()	Returns the path to shared text resources, PSIDATADIR
get_global_option(key)	Return keyword key value at global (all-module) scope.
get_global_option_list()	Returns a list of all global options.
get_gradient()	Deprecated since version 1.2.
get_legacy_gradient()	Returns the global gradient as a (nat, 3) Matrix object.
get_legacy_molecule()	Returns the currently active legacy molecule object.
get_local_option(module, key)	Return keyword key value at module scope.
get_memory()	Returns the amount of memory available to Psi (in bytes).
get_num_threads()	Returns the number of threads to use in SMP parallel computations.
get_option(module, key)	Return keyword key value used by module.
get_options()	Get options
get_output_file()	Returns output file name (stem + suffix, no directory).
get_variable(key)	Deprecated since version 1.4.
get_variables()	Deprecated since version 1.4.
get_writer_file_prefix(molecule_name)	Returns the prefix to use for writing files for external programs.
git_version()	Deprecated since version 1.4.
has_array_variable(key)	Is the Matrix QCVariable key (case-insensitive) set? Prefer has_variable()
has_global_option_changed(key)	Whether keyword key value has been touched at global (all-module) scope.
has_local_option_changed(module, key)	Whether keyword key value has been touched at module scope.
has_option_changed(module, key)	Whether keyword key value has been touched or is default.
has_scalar_variable(key)	Is the double QCVariable key (case-insensitive) set? Prefer has_variable()
has_variable(key)	Whether scalar or array QCVariable key has been set in global memory.
initialize()	Called upon psi4 module import to initialize timers, singletons, and I/O.
legacy_wavefunction()	Returns the current legacy_wavefunction object from the most recent computation.
mcscf(arg0)	Runs the MCSCF code, (N.B.
mrcc_generate_input(arg0, arg1)	Generates an input for Kallay’s MRCC code.
mrcc_load_densities(arg0, arg1)	Reads in the density matrices from Kallay’s MRCC code.
occ(ref_wfn)	Runs the orbital optimized CC codes.
opt_clean()	Cleans up the optimizer’s scratch files.
option_exists_in_module(module, key)	Whether keyword key is a valid keyword for module.
options_to_python(arg0)	Get dictionary of whether options of module have changed.
optking()	Runs the geometry optimization code.
outfile_name()	Returns the name of the output file.
plugin(arg0, arg1)	Call the plugin of name arg0.
plugin_close(arg0)	Close the plugin of name arg0.
plugin_close_all()	Close all open plugins.
plugin_load(arg0)	Load the plugin of name arg0.
prepare_options_for_module(name)	Sets up the options library to return options pertaining to the module or plugin name (e.g.
print_global_options()	Prints the currently set global (all modules) options to the output file.
print_options()	Prints the currently set options (to the output file) for the current module.
print_out(arg0)	Prints a string (using sprintf-like notation) to the output file.
print_variables()	Prints to output file all QCVariables that have been set in global memory.
psi_top_srcdir()	Returns the location of the source code.
psimrcc(arg0)	Runs the multireference coupled cluster code.
reopen_outfile()	Reopens the output file.
revoke_global_option_changed(key)	Clear the touched status for keyword key at global (all-module) scope.
revoke_local_option_changed(module, key)	Clear the touched status for keyword key at module scope.
run_gdma(ref_wfn, datfilename)	Runs the GDMA interface code.
sapt(dimer_wfn, monoa_wfn, monob_wfn)	Runs the symmetry adapted perturbation theory code.
scalar_variable(key)	Returns the double QCVariable key (case-insensitive); prefer variable()
scalar_variables()	Returns dictionary of all double QCVariables; prefer variables()
scatter(arg0, arg1, arg2, arg3, arg4)	New Scatter function.
scfgrad(ref_wfn)	Run scfgrad, which is a specialized DF-SCF gradient program.
scfhess(ref_wfn)	Run scfhess, which is a specialized DF-SCF hessian program.
set_active_molecule(molecule)	Activates a previously defined molecule in global memory so next computations use it.
set_array_variable(key, value)	Sets the requested (case-insensitive) Matrix QCVariable; prefer set_variable()
set_datadir(psidatadir)	Sets the path to shared text resources, PSIDATADIR.
set_global_option(*args, **kwargs)	Overloaded function.
set_global_option_python(key, EXTERN)	This is a fairly hacky way to get around EXTERN issues.
set_gradient(val)	Deprecated since version 1.2.
set_legacy_gradient(grad)	Assigns the global gradient to the values in the (nat, 3) Matrix argument.
set_legacy_molecule(molecule)	Activates a previously defined molecule in global memory so next computations use it.
set_legacy_wavefunction(wfn)	Sets the current legacy_wavefunction object from the most recent computation.
set_local_option(*args, **kwargs)	Overloaded function.
set_local_option_python(key, value)	Sets value to Python keyword key scoped only to a single module.
set_memory_bytes(memory, quiet)	Sets the memory available to Psi (in bytes); prefer psi4.set_memory().
set_num_threads(nthread, quiet)	Sets the number of threads to use in SMP parallel computations.
set_output_file(*args, **kwargs)	Overloaded function.
set_psi_file_prefix()	Deprecated since version 1.4.
set_scalar_variable(key, value)	Sets the double QCVariable key (case-insensitive); prefer set_variable()
set_variable(key, val)	Sets scalar or array QCVariable key to val in global memory.
timer_off(label)	Stop timer with label.
timer_on(label)	Start timer with label.
triplet(A, B, C, transA, transB, transC)	Returns the multiplication of three matrices, with options to transpose each beforehand.
tstart()	Start module-level timer.
tstop()	Stop module-level timer.
variable(key)	Return copy of scalar or array QCVariable key from global memory.
variables([include_deprecated_keys])	Return all scalar or array QCVariables from global memory.
version()	Deprecated since version 1.4.

Classes

AOShellCombinationsIterator
AngularMomentumInt	Computes angular momentum integrals
BSVec
BasisExtents	docstring
BasisFunctions	docstring
BasisSet	Contains basis set information
BlockOPoints	docstring
BoysLocalizer	Performs Boys orbital localization
CCWavefunction	Specialized Wavefunction used by the ccenergy, cceom, ccgradient, etc.
CIVector	docstring
CIWavefunction	docstring
CUHF	docstring
CdSalc	Cartesian displacement SALC
CdSalcList	Class for generating symmetry adapted linear combinations of Cartesian displacements
CharacterTable	Contains the character table of the point group
CorrelationFactor	docstring
CorrelationTable	Provides a correlation table between two point groups
CubeProperties	docstring
DFEP2Wavefunction	A density-fitted second-order Electron Propagator Wavefunction.
DFHelper	docstring
DFSOMCSCF	docstring
DFTGrid	docstring
DFTensor	docstring
DIISManager	docstring
Deriv	Computes gradients of wavefunctions
DerivCalcType	Members:
DiagonalizeOrder	Defines ordering of eigenvalues after diagonalization
Dimension	Initializes and defines Dimension Objects
DipoleInt	Computes dipole integrals
DiskSOMCSCF	docstring
Dispersion	docstring
ERI	Computes normal two electron repulsion integrals
ERISieve	docstring
ESPPropCalc	ESPPropCalc gives access to routines calculating the ESP on a grid
ElectricFieldInt	Computes electric field integrals
ElectrostaticInt	Computes electrostatic integrals
ExternalPotential	Stores external potential field, computes external potential matrix
FCHKWriter	Extracts information from a wavefunction object, and writes it to an FCHK file
FDDS_Dispersion	docstring
FISAPT	A Fragment-SAPT Wavefunction
FittedSlaterCorrelationFactor	docstring
FittingMetric	docstring
FragmentType	Fragment activation status
Functional	docstring
GaussianShell	Class containing information about basis functions
GaussianType	0 if Cartesian, 1 if Pure
GeometryUnits	The units used to define the geometry
HF	docstring
IO	docstring
IOManager	PSIOManager is a class designed to be used as a static object to track all PSIO operations in a given PSI4 computation
IntVector	Class handling vectors with integer values
IntegralFactory	Computes integrals
IntegralTransform	IntegralTransform transforms one- and two-electron integrals within general spaces
IrreducibleRepresentation	An irreducible representation of the point group
JK	docstring
KineticInt	Computes kinetic integrals
LaplaceDenominator	docstring
LibXCFunctional	docstring
Localizer	Class containing orbital localization procedures
MOSpace	Defines orbital spaces in which to transform integrals
MOWriter	Writes the MOs
Matrix	Class for creating and manipulating matrices
MatrixFactory	Creates Matrix objects
MemDFJK	docstring
MintsHelper	Computes integrals
MoldenWriter	Writes wavefunction information in molden format
MolecularGrid	docstring
Molecule	Class to store the elements, coordinates, fragmentation pattern, basis sets, charge, multiplicity, etc.
MultipoleInt	Computes arbitrary-order multipole integrals
MultipoleSymmetry	docstring
NBOWriter	The Natural Bond Orbital Writer
NablaInt	Computes nabla integrals
OEProp	docstring
OneBodyAOInt	Basis class for all one-electron integrals
OneBodySOInt
Options	docstring
OrbitalSpace	Contains information about the orbitals
OverlapInt	Computes overlap integrals
PMLocalizer	Performs Pipek-Mezey orbital localization
PetiteList	Handles symmetry transformations
PointFunctions	docstring
PointGroup	Contains information about the point group
PotentialInt	Computes potential integrals
PrimitiveType	May be Normalized or Unnormalized
Prop	docstring
PseudospectralInt	Computes pseudospectral integrals
PsiReturnType	Return status.
QuadrupoleInt	Computes quadrupole integrals
RHF	docstring
RKSFunctions	docstring
ROHF	docstring
SADGuess	docstring
SOBasisSet	An SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.
SOMCSCF	docstring
SalcComponent	Component of a Cartesian displacement SALC in the basis of atomic displacements.
SaveType	The layout of the matrix for saving
ShellInfo
Slice	Slicing for Matrix and Vector objects
SuperFunctional	docstring
SymmetryOperation	Class to provide a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.
TaskListComputer	docstring
ThreeCenterOverlapInt	Three center overlap integrals
TracelessQuadrupoleInt	Computes traceless quadrupole integrals
TwoBodyAOInt	Two body integral base class
TwoElectronInt	Computes two-electron repulsion integrals
UHF	docstring
UKSFunctions	docstring
VBase	docstring
Vector	Class for creating and manipulating vectors
Vector3	Class for vectors of length three, often Cartesian coordinate vectors, and their common operations
Wavefunction	docstring
psio_entry	docstring

Class Inheritance Diagram

psi4.driver Package

Functions

activate(mol)	Function to set molecule object mol as the current active molecule.
ancestor(dir[, n])	Get the nth ancestor of a directory.
banner(text[, type, width, strNotOutfile])	Function to print text to output file in a banner of minimum width width and minimum three-line height for type = 1 or one-line height for type = 2.
basis_helper(block[, name, key, set_option])	For PsiAPI mode, forms a basis specification function from block and associates it with keyword key under handle name.
cbs(func, label, **kwargs)	Function to define a multistage energy method from combinations of basis set extrapolations and delta corrections and condense the components into a minimum number of calculations.
check_iwl_file_from_scf_type(scf_type, wfn)	Ensures that a IWL file has been written based on input SCF type.
compare_fchkfiles(expected, computed, …)
compare_fcidumps(expected, computed, label)	Function to compare two FCIDUMP files.
copy_file_from_scratch(filename, prefix, …)	Function to move file out of scratch with correct naming convention.
copy_file_to_scratch(filename, prefix, …)	Function to move file into scratch with correct naming convention.
create_plugin(name, template)	rtype None
cubeprop(wfn, **kwargs)	Evaluate properties on a grid and generate cube files.
dynamic_variable_bind(cls)	Function to dynamically add extra members to the core.Molecule class.
energies_from_fcidump(intdump)
energy(name, **kwargs)	Function to compute the single-point electronic energy.
fchk(wfn, filename, *[, debug, strict_label])	Function to write wavefunction information in wfn to filename in Gaussian FCHK format.
fchkfile_to_string(fname)	Load FCHK file into a string
fcidump(wfn[, fname, oe_ints])	Save integrals to file in FCIDUMP format as defined in Comp.
fcidump_from_file(fname)	Function to read in a FCIDUMP file.
find_approximate_string_matches(seq1, …)	Find list of approximate (within max_distance) matches to string seq1 among options.
free_atom_volumes(wfn, **kwargs)	Computes free-atom volumes using MBIS density partitioning.
freq(name, **kwargs)	Function to compute harmonic vibrational frequencies.
frequencies(name, **kwargs)	Function to compute harmonic vibrational frequencies.
frequency(name, **kwargs)	Function to compute harmonic vibrational frequencies.
gdma(wfn[, datafile])	Function to use wavefunction information in wfn and, if specified, additional commands in filename to run GDMA analysis.
geometry(geom[, name])	Function to create a molecule object of name name from the geometry in string geom.
get_memory()	Function to return the total memory allocation.
gradient(name, **kwargs)	Function complementary to optimize().
hessian(name, **kwargs)	Function complementary to frequency().
ipi_broker(LOT[, molecule, serverdata, options])	Run IPIBroker to connect to i-pi
join_path(prefix, *args)
levenshtein(seq1, seq2)	Compute the Levenshtein distance between two strings.
mdi_run(scf_method, **kwargs)	Begin functioning as an MDI engine
message_box([message, max_width, min_width])	put a message string into a box for extra attention
molden(wfn[, filename, density_a, …])	Function to write wavefunction information in wfn to filename in molden format.
molecule_get_attr(self, name)	Function to redefine __getattr__ method of molecule class.
molecule_set_attr(self, name, value)	Function to redefine __setattr__ method of molecule class.
oeprop(wfn, *args, **kwargs)	Evaluate one-electron properties.
opt(name, **kwargs)	Function to perform a geometry optimization.
optimize(name, **kwargs)	Function to perform a geometry optimization.
optimize_geometric(name, **kwargs)
pcm_helper(block)	Passes multiline string block to PCMSolver parser.
print_stderr(stuff)	Function to print stuff to standard error stream.
print_stdout(stuff)	Function to print stuff to standard output stream.
process_input(raw_input[, print_level])	Function to preprocess raw input, the text of the input file, then parse it, validate it for format, and convert it into legitimate Python.
prop(*args, **kwargs)	Function to compute various properties.
properties(*args, **kwargs)	Function to compute various properties.
sanitize_name(name)	Function to return name in coded form, stripped of characters that confuse filenames, characters into lowercase, + into p, * into s, and (, ), -, & , into _.
scf_helper(name[, post_scf])	Function serving as helper to SCF, choosing whether to cast up or just run SCF with a standard guess.
scf_wavefunction_factory(name, ref_wfn, …)	Builds the correct (R/U/RO/CU HF/KS) wavefunction from the provided information, sets relevant auxiliary basis sets on it, and prepares any empirical dispersion.
set_memory(inputval[, execute, quiet])	Function to reset the total memory allocation.
set_module_options(module, options_dict)	Sets Psi4 module options from a module specification and input dictionary.
set_options(options_dict[, verbose])	Sets Psi4 options from an input dictionary.
tdscf(wfn, **kwargs)
temp_circular_import_blocker()
vibanal_wfn(wfn[, hess, irrep, molecule, …])	Function to perform analysis of a hessian or hessian block, specifically.
write_eigenvalues(eigs, mo_idx)	Prepare multi-line string with one-particle eigenvalues to be written to the FCIDUMP file.

Classes

CSXError(msg)	Error called when CSX generation fails.
ConvergenceError(eqn_description, iteration)	Error called for problems with converging an iterative method.
Dftd3Error(msg)
EmpiricalDispersion(*[, name_hint, …])	Lightweight unification of empirical dispersion calculation modes.
ManagedMethodError(circs)
MissingMethodError(msg)	Error called when method not available.
OptimizationConvergenceError(…)	Error called for problems with geometry optimizer.
ParsingError(msg)	Error called for problems parsing a text file.
PastureRequiredError(option)	Error called when the specified value of option requires some module(s) from Psi4Pasture, but could not be imported.
PsiException	Error class for Psi.
PsiImportError(msg)	Error called for problems import python dependencies.
QMMM()
SCFConvergenceError(eqn_description, …)	Error called for problems with SCF iterations.
TDSCFConvergenceError(iteration, wfn, what, …)	Error called for problems with TDSCF iterations.
Table([rows, row_label_width, …])	Class defining a flexible Table object for storing data.
TestComparisonError(msg)	Error called when a test case fails due to a failed compare_values() call.
UpgradeHelper(old, new, version, elaboration)	Error called on previously valid syntax that now isn’t and a simple syntax transition is possible.
ValidationError(msg)	Error called for problems with the input file.

Class Inheritance Diagram