PSI4 API: Linking C++ and Python

psi4.core Module

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

class psi4.core.AOShellCombinationsIterator

Bases: object

first(self: psi4.core.AOShellCombinationsIterator) → None

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is_done(self: psi4.core.AOShellCombinationsIterator) → bool

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next(self: psi4.core.AOShellCombinationsIterator) → None

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p

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q

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r

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s

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class psi4.core.AngularMomentumInt

Bases: psi4.core.OneBodyAOInt

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basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

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origin

The origin about which the one body ints are being computed.

class psi4.core.BSVec

Bases: object

append(self: List[psi4.core.ShellInfo], x: psi4.core.ShellInfo) → None

Add an item to the end of the list

count(self: List[psi4.core.ShellInfo], x: psi4.core.ShellInfo) → int

Return the number of times x appears in the list

extend(self: List[psi4.core.ShellInfo], L: List[psi4.core.ShellInfo]) → None

Extend the list by appending all the items in the given list

insert(self: List[psi4.core.ShellInfo], i: int, x: psi4.core.ShellInfo) → None

Insert an item at a given position.

pop(*args, **kwargs)

Overloaded function.

  1. pop(self: List[psi4.core.ShellInfo]) -> psi4.core.ShellInfo

Remove and return the last item

  1. pop(self: List[psi4.core.ShellInfo], i: int) -> psi4.core.ShellInfo

Remove and return the item at index i

remove(self: List[psi4.core.ShellInfo], x: psi4.core.ShellInfo) → None

Remove the first item from the list whose value is x. It is an error if there is no such item.

class psi4.core.BasisSet

Bases: object

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ao_to_shell(self: psi4.core.BasisSet, arg0: int) → int

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blend(self: psi4.core.BasisSet) → str

Plus-separated string of [basisname] values

static build(mol, key=None, target=None, fitrole='ORBITAL', other=None, puream=-1, return_atomlist=False, quiet=False)
construct_from_pydict(arg0: psi4.core.Molecule, arg1: dict, arg2: int) → psi4.core.BasisSet

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function_to_center(self: psi4.core.BasisSet, arg0: int) → int

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

function_to_shell(self: psi4.core.BasisSet, arg0: int) → int

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genbas(self: psi4.core.BasisSet) → str

Returns basis set per atom in CFOUR format

has_puream(self: psi4.core.BasisSet) → bool

Spherical harmonics?

make_filename(arg0: str) → str

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

max_am(self: psi4.core.BasisSet) → int

Returns maximum angular momentum used

max_function_per_shell(self: psi4.core.BasisSet) → int

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max_nprimitive(self: psi4.core.BasisSet) → int

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molecule(self: psi4.core.BasisSet) → psi4.core.Molecule

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name(self: psi4.core.BasisSet) → str

Callback handle, may represent string or function

nao(self: psi4.core.BasisSet) → int

Returns number of atomic orbitals (Cartesian)

nbf(self: psi4.core.BasisSet) → int

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

nprimitive(self: psi4.core.BasisSet) → int

Returns total number of primitives in all contractions

nshell(self: psi4.core.BasisSet) → int

Returns number of shells

nshell_on_center(self: psi4.core.BasisSet, arg0: int) → int

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print_detail_out(self: psi4.core.BasisSet) → None

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print_out(self: psi4.core.BasisSet) → None

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shell(*args, **kwargs)

Overloaded function.

  1. shell(self: psi4.core.BasisSet, arg0: int) -> psi4.core.GaussianShell

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  1. shell(self: psi4.core.BasisSet, arg0: int, arg1: int) -> psi4.core.GaussianShell

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shell_to_ao_function(self: psi4.core.BasisSet, arg0: int) → int

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shell_to_basis_function(self: psi4.core.BasisSet, arg0: int) → int

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shell_to_center(self: psi4.core.BasisSet, arg0: int) → int

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zero_ao_basis_set() → psi4.core.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.

class psi4.core.BasisSetParser

Bases: object

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class psi4.core.BoysLocalizer

Bases: psi4.core.Localizer

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L

Localized orbital coefficients

U

Orbital rotation matrix

build(arg0: str, arg1: psi4.core.BasisSet, arg2: psi4.core.Matrix) → psi4.core.Localizer

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converged

Did the localization procedure converge?

localize(self: psi4.core.Localizer) → None

Perform the localization procedure

class psi4.core.CIVector

Bases: object

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axpy(self: psi4.core.CIVector, arg0: float, arg1: psi4.core.CIVector, arg2: int, arg3: int) → None

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close_io_files(self: psi4.core.CIVector, arg0: int) → None

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copy(self: psi4.core.CIVector, arg0: psi4.core.CIVector, arg1: int, arg2: int) → None

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dcalc(self: psi4.core.CIVector, arg0: float, arg1: psi4.core.CIVector, arg2: int) → float

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divide(self: psi4.core.CIVector, arg0: psi4.core.CIVector, arg1: float, arg2: int, arg3: int) → None

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init_io_files(self: psi4.core.CIVector, arg0: bool) → None

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norm(self: psi4.core.CIVector, arg0: int) → float

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np

Returns a view of the CIVector’s buffer

read(self: psi4.core.CIVector, arg0: int, arg1: int) → int

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scale(self: psi4.core.CIVector, arg0: float, arg1: int) → None

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set_nvec(self: psi4.core.CIVector, arg0: int) → None

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shift(self: psi4.core.CIVector, arg0: float, arg1: int) → None

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symnormalize(self: psi4.core.CIVector, arg0: float, arg1: int) → None

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vdot(self: psi4.core.CIVector, arg0: psi4.core.CIVector, arg1: int, arg2: int) → float

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vector_multiply(self: psi4.core.CIVector, arg0: float, arg1: psi4.core.CIVector, arg2: psi4.core.CIVector, arg3: int, arg4: int, arg5: int) → None

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write(self: psi4.core.CIVector, arg0: int, arg1: int) → int

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zero(self: psi4.core.CIVector) → None

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class psi4.core.CIWavefunction

Bases: psi4.core.Wavefunction

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Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

D_vector(self: psi4.core.CIWavefunction) → psi::detci::CIvect

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Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

Hd_vector(self: psi4.core.CIWavefunction, arg0: int) → psi::detci::CIvect

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S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

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aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

arrays(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the map of all internal arrays.

atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

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build(mol, basis=None)
ci_nat_orbs(self: psi4.core.CIWavefunction) → None

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cleanup_ci(self: psi4.core.CIWavefunction) → None

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cleanup_dpd(self: psi4.core.CIWavefunction) → None

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compute_energy(self: psi4.core.Wavefunction) → float

Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

compute_state_transfer(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int, arg2: psi4.core.Matrix, arg3: psi::detci::CIvect) → None

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deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

diag_h(self: psi4.core.CIWavefunction, arg0: float, arg1: float) → int

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doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunctions energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

form_opdm(self: psi4.core.CIWavefunction) → None

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form_tpdm(self: psi4.core.CIWavefunction) → None

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frequencies(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the frequencies of the Hessian.

frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

get_array(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Sets the requested internal array.

get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_dimension(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Dimension

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get_opdm(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: str, arg3: bool) → psi4.core.Matrix

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get_orbitals(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Matrix

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get_tpdm(self: psi4.core.CIWavefunction, arg0: str, arg1: bool) → psi4.core.Matrix

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get_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested internal variable.

gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions gradient.

hamiltonian(self: psi4.core.CIWavefunction, arg0: int) → psi4.core.Matrix

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hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions Hessian.

mcscf_object(self: psi4.core.CIWavefunction) → psi4.core.SOMCSCF

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molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunctions molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

ndet(self: psi4.core.CIWavefunction) → int

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new_civector(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: bool, arg3: bool) → psi::detci::CIvect

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nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

normalmodes(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the normal modes of the Wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

oeprop(self: psi4.core.Wavefunction) → psi4.core.OEProp

Returns the OEProp object associated with this wavefunction

opdm(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]

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pitzer_to_ci_order_onel(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None

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pitzer_to_ci_order_twoel(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None

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print_vector(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int) → None

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reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

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rotate_mcscf_integrals(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector, arg2: psi4.core.Vector) → None

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same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

set_array(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Returns the requested internal array.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_ci_guess(self: psi4.core.CIWavefunction, arg0: str) → None

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set_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions gradient.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_oeprop(self: psi4.core.Wavefunction, arg0: psi4.core.OEProp) → None

Associate an OEProp object with this wavefunction

set_orbitals(self: psi4.core.CIWavefunction, arg0: str, arg1: psi4.core.Matrix) → None

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set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

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set_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested internal variable.

shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sigma(*args, **kwargs)

Overloaded function.

  1. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) -> None

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  1. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int, arg4: psi4.core.Vector, arg5: psi4.core.Vector) -> None

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sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

tpdm(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]

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transform_ci_integrals(self: psi4.core.CIWavefunction) → None

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transform_mcscf_integrals(self: psi4.core.CIWavefunction, arg0: bool) → None

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variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the map of all internal variables.

class psi4.core.CUHF

Bases: psi4.core.HF

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Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

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aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

arrays(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the map of all internal arrays.

atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

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build(mol, basis=None)
compute_energy(self: psi4.core.Wavefunction) → float

Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunctions energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

finalize_E(self: psi4.core.HF) → float

Computes the final SCF energy.

form_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

frequencies(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the frequencies of the Hessian.

frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

get_array(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Sets the requested internal array.

get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested internal variable.

gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions gradient.

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions Hessian.

initialize(self: psi4.core.HF) → None

Initializes the Wavefunction.

iterations(self: psi4.core.HF) → None

Iterates the Wavefunction until convergence criteria have been met.

jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunctions molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

normalmodes(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the normal modes of the Wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

oeprop(self: psi4.core.Wavefunction) → psi4.core.OEProp

Returns the OEProp object associated with this wavefunction

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

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reset_occ(self: psi4.core.HF, arg0: bool) → None

If True, the occupation will be reset after the guess to the inital occupation.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

set_array(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Returns the requested internal array.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions gradient.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_oeprop(self: psi4.core.Wavefunction, arg0: psi4.core.OEProp) → None

Associate an OEProp object with this wavefunction

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

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set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

set_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested internal variable.

shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the map of all internal variables.

class psi4.core.CdSalcList

Bases: object

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matrix(self: psi4.core.CdSalcList) → psi4.core.Matrix

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print_out(self: psi4.core.CdSalcList) → None

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class psi4.core.CorrelationFactor

Bases: object

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set_params(self: psi4.core.CorrelationFactor, arg0: psi4.core.Vector, arg1: psi4.core.Vector) → None

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class psi4.core.CorrelationTable

Bases: object

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degen(self: psi4.core.CorrelationTable, arg0: int) → int

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group(*args, **kwargs)

Overloaded function.

  1. group(self: psi4.core.CorrelationTable) -> psi4.core.PointGroup

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  1. group(self: psi4.core.CorrelationTable, arg0: int, arg1: int) -> int

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n(self: psi4.core.CorrelationTable) → int

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ngamma(self: psi4.core.CorrelationTable, arg0: int) → int

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subdegen(self: psi4.core.CorrelationTable, arg0: int) → int

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subgroup(self: psi4.core.CorrelationTable) → psi4.core.PointGroup

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subn(self: psi4.core.CorrelationTable) → int

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class psi4.core.CubeProperties

Bases: object

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compute_properties(self: psi4.core.CubeProperties) → None

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psi4.core.DASUM(arg0: int, arg1: int, arg2: psi::Vector, arg3: int) → float

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psi4.core.DAXPY(arg0: int, arg1: int, arg2: float, arg3: psi::Vector, arg4: int, arg5: psi::Vector, arg6: int) → None

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psi4.core.DCOPY(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int) → None

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psi4.core.DDOT(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int) → float

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class psi4.core.DFChargeFitter

Bases: object

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d(self: psi4.core.DFChargeFitter) → psi4.core.Vector

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fit(self: psi4.core.DFChargeFitter) → psi4.core.Vector

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setAuxiliary(self: psi4.core.DFChargeFitter, arg0: psi4.core.BasisSet) → None

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setD(self: psi4.core.DFChargeFitter, arg0: psi4.core.Matrix) → None

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setPrimary(self: psi4.core.DFChargeFitter, arg0: psi4.core.BasisSet) → None

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class psi4.core.DFSOMCSCF

Bases: psi4.core.SOMCSCF

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Ck(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix
H_approx_diag(self: psi4.core.SOMCSCF) → psi4.core.Matrix
approx_solve(self: psi4.core.SOMCSCF) → psi4.core.Matrix
compute_AFock(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Hk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Q(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Qk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix
current_AFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_IFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_ci_energy(self: psi4.core.SOMCSCF) → float
current_docc_energy(self: psi4.core.SOMCSCF) → float
current_total_energy(self: psi4.core.SOMCSCF) → float
form_rotation_matrix(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int=2) → psi4.core.Matrix
gradient(self: psi4.core.SOMCSCF) → psi4.core.Matrix
gradient_rms(self: psi4.core.SOMCSCF) → float
rhf_energy(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float
solve(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix
update(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None
zero_redundant(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None
class psi4.core.DFTensor

Bases: object

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Idfmo(self: psi4.core.DFTensor) → psi4.core.Matrix

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Imo(self: psi4.core.DFTensor) → psi4.core.Matrix

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Qmo(self: psi4.core.DFTensor) → psi4.core.Matrix

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Qoo(self: psi4.core.DFTensor) → psi4.core.Matrix

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Qov(self: psi4.core.DFTensor) → psi4.core.Matrix

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Qso(self: psi4.core.DFTensor) → psi4.core.Matrix

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Qvv(self: psi4.core.DFTensor) → psi4.core.Matrix

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psi4.core.DGBMV(arg0: int, arg1: str, arg2: int, arg3: int, arg4: int, arg5: int, arg6: float, arg7: psi::Matrix, arg8: int, arg9: psi::Vector, arg10: int, arg11: float, arg12: psi::Vector, arg13: int) → None

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psi4.core.DGEEV(arg0: int, arg1: str, arg2: str, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::Vector, arg7: psi::Vector, arg8: psi::Matrix, arg9: int, arg10: psi::Matrix, arg11: int, arg12: psi::Vector, arg13: int) → int

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psi4.core.DGEMM(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: int, arg6: float, arg7: psi::Matrix, arg8: int, arg9: psi::Matrix, arg10: int, arg11: float, arg12: psi::Matrix, arg13: int) → None

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psi4.core.DGEMV(arg0: int, arg1: str, arg2: int, arg3: int, arg4: float, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int, arg9: float, arg10: psi::Vector, arg11: int) → None

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psi4.core.DGER(arg0: int, arg1: int, arg2: int, arg3: float, arg4: psi::Vector, arg5: int, arg6: psi::Vector, arg7: int, arg8: psi::Matrix, arg9: int) → None

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psi4.core.DGETRF(arg0: int, arg1: int, arg2: int, arg3: psi::Matrix, arg4: int, arg5: psi::IntVector) → int

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psi4.core.DGETRI(arg0: int, arg1: int, arg2: psi::Matrix, arg3: int, arg4: psi::IntVector, arg5: psi::Vector, arg6: int) → int

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psi4.core.DGETRS(arg0: int, arg1: str, arg2: int, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::IntVector, arg7: psi::Matrix, arg8: int) → int

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psi4.core.DNRM2(arg0: int, arg1: int, arg2: psi::Vector, arg3: int) → float

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psi4.core.DPOTRF(arg0: int, arg1: str, arg2: int, arg3: psi::Matrix, arg4: int) → int

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psi4.core.DPOTRI(arg0: int, arg1: str, arg2: int, arg3: psi::Matrix, arg4: int) → int

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psi4.core.DPOTRS(arg0: int, arg1: str, arg2: int, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::Matrix, arg7: int) → int

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psi4.core.DROT(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int, arg6: float, arg7: float) → None

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psi4.core.DSBMV(arg0: int, arg1: str, arg2: int, arg3: int, arg4: float, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int, arg9: float, arg10: psi::Vector, arg11: int) → None

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psi4.core.DSCAL(arg0: int, arg1: int, arg2: float, arg3: psi::Vector, arg4: int) → None

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psi4.core.DSWAP(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int) → None

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psi4.core.DSYEV(arg0: int, arg1: str, arg2: str, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::Vector, arg7: psi::Vector, arg8: int) → int

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psi4.core.DSYMM(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: float, arg6: psi::Matrix, arg7: int, arg8: psi::Matrix, arg9: int, arg10: float, arg11: psi::Matrix, arg12: int) → None

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psi4.core.DSYMV(arg0: int, arg1: str, arg2: int, arg3: float, arg4: psi::Matrix, arg5: int, arg6: psi::Vector, arg7: int, arg8: float, arg9: psi::Vector, arg10: int) → None

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psi4.core.DSYR(arg0: int, arg1: str, arg2: int, arg3: float, arg4: psi::Vector, arg5: int, arg6: psi::Matrix, arg7: int) → None

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psi4.core.DSYR2(arg0: int, arg1: str, arg2: int, arg3: float, arg4: psi::Vector, arg5: int, arg6: psi::Vector, arg7: int, arg8: psi::Matrix, arg9: int) → None

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psi4.core.DSYR2K(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: float, arg6: psi::Matrix, arg7: int, arg8: psi::Matrix, arg9: int, arg10: float, arg11: psi::Matrix, arg12: int) → None

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psi4.core.DSYRK(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: float, arg6: psi::Matrix, arg7: int, arg8: float, arg9: psi::Matrix, arg10: int) → None

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psi4.core.DSYSV(arg0: int, arg1: str, arg2: int, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::IntVector, arg7: psi::Matrix, arg8: int, arg9: psi::Vector, arg10: int) → int

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psi4.core.DTBMV(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: int, arg6: psi::Matrix, arg7: int, arg8: psi::Vector, arg9: int) → None

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psi4.core.DTBSV(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: int, arg6: psi::Matrix, arg7: int, arg8: psi::Vector, arg9: int) → None

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psi4.core.DTRMM(arg0: int, arg1: str, arg2: str, arg3: str, arg4: str, arg5: int, arg6: int, arg7: float, arg8: psi::Matrix, arg9: int, arg10: psi::Matrix, arg11: int) → None

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psi4.core.DTRMV(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int) → None

docstring

psi4.core.DTRSM(arg0: int, arg1: str, arg2: str, arg3: str, arg4: str, arg5: int, arg6: int, arg7: float, arg8: psi::Matrix, arg9: int, arg10: psi::Matrix, arg11: int) → None

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psi4.core.DTRSV(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int) → None

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class psi4.core.Deriv

Bases: object

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compute(self: psi4.core.Deriv) → psi4.core.Matrix

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set_deriv_density_backtransformed(self: psi4.core.Deriv, arg0: bool) → None

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set_ignore_reference(self: psi4.core.Deriv, arg0: bool) → None

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set_tpdm_presorted(self: psi4.core.Deriv, arg0: bool) → None

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class psi4.core.DiagonalizeOrder

Bases: object

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Ascending = DiagonalizeOrder.Ascending
Descending = DiagonalizeOrder.Descending
class psi4.core.Dimension

Bases: object

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classmethod from_list(dims, name='New Dimension')

Builds a core.Dimension object from a python list or tuple. If a dimension object is passed a copy will be returned.

init(self: psi4.core.Dimension, arg0: int, arg1: str) → None

Re-initializes the dimension object

n(self: psi4.core.Dimension) → int

The order of the dimension

name

The name of the dimension. Used in printing.

print_out(self: psi4.core.Dimension) → None

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to_tuple(dim)

Converts a core.Dimension object to a tuple.

class psi4.core.DipoleInt

Bases: psi4.core.OneBodyAOInt

docstring

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

docstring

origin

The origin about which the one body ints are being computed.

class psi4.core.DiskSOMCSCF

Bases: psi4.core.SOMCSCF

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Ck(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix
H_approx_diag(self: psi4.core.SOMCSCF) → psi4.core.Matrix
approx_solve(self: psi4.core.SOMCSCF) → psi4.core.Matrix
compute_AFock(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Hk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Q(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Qk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix
current_AFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_IFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_ci_energy(self: psi4.core.SOMCSCF) → float
current_docc_energy(self: psi4.core.SOMCSCF) → float
current_total_energy(self: psi4.core.SOMCSCF) → float
form_rotation_matrix(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int=2) → psi4.core.Matrix
gradient(self: psi4.core.SOMCSCF) → psi4.core.Matrix
gradient_rms(self: psi4.core.SOMCSCF) → float
rhf_energy(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float
solve(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix
update(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None
zero_redundant(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None
class psi4.core.Dispersion

Bases: object

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a1(self: psi4.core.Dispersion) → float

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a2(self: psi4.core.Dispersion) → float

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bibtex(self: psi4.core.Dispersion) → str

Get the BibTeX key for the literature reference.

build(type: str, s6: float=0.0, p1: float=0.0, p2: float=0.0, p3: float=0.0) → psi4.core.Dispersion

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citation(self: psi4.core.Dispersion) → str

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compute_energy(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → float

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compute_gradient(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → psi4.core.Matrix

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compute_hessian(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → psi4.core.Matrix

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d(self: psi4.core.Dispersion) → float

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description(self: psi4.core.Dispersion) → str

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name(self: psi4.core.Dispersion) → str

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print_energy(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

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print_gradient(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

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print_hessian(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

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print_out(self: psi4.core.Dispersion) → None

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s6(self: psi4.core.Dispersion) → float

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s8(self: psi4.core.Dispersion) → float

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set_bibtex(self: psi4.core.Dispersion, arg0: str) → None

Set the BibTeX key for the literature reference.

set_citation(self: psi4.core.Dispersion, arg0: str) → None

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set_description(self: psi4.core.Dispersion, arg0: str) → None

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set_name(self: psi4.core.Dispersion, arg0: str) → None

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sr6(self: psi4.core.Dispersion) → float

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class psi4.core.EFP

Bases: object

Class interfacing with libefp

compute(self: psi4.core.EFP) → None

Computes libefp energies and, if active, torque

nfragments(self: psi4.core.EFP) → int

Returns the number of EFP fragments in the molecule

print_out(self: psi4.core.EFP) → None

Prints options settings and EFP and QM geometries

set_qm_atoms(self: psi4.core.EFP) → None

Provides libefp with QM fragment information

class psi4.core.ERI

Bases: psi4.core.TwoBodyAOInt

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compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

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class psi4.core.ElectricFieldInt

Bases: psi4.core.OneBodyAOInt

docstring

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

docstring

origin

The origin about which the one body ints are being computed.

class psi4.core.ElectrostaticInt

Bases: psi4.core.OneBodyAOInt

docstring

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

docstring

origin

The origin about which the one body ints are being computed.

class psi4.core.ErfComplementERI

Bases: psi4.core.TwoBodyAOInt

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compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

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class psi4.core.ErfERI

Bases: psi4.core.TwoBodyAOInt

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compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

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class psi4.core.ExternalPotential

Bases: object

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addBasis(self: psi4.core.ExternalPotential, arg0: psi4.core.BasisSet, arg1: psi4.core.Vector) → None

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addCharge(self: psi4.core.ExternalPotential, arg0: float, arg1: float, arg2: float, arg3: float) → None

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clear(self: psi4.core.ExternalPotential) → None

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computePotentialMatrix(self: psi4.core.ExternalPotential, arg0: psi4.core.BasisSet) → psi4.core.Matrix

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print_out(self: psi4.core.ExternalPotential) → None

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setName(self: psi4.core.ExternalPotential, arg0: str) → None

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class psi4.core.F12

Bases: psi4.core.TwoBodyAOInt

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compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

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class psi4.core.F12DoubleCommutator

Bases: psi4.core.TwoBodyAOInt

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compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

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class psi4.core.F12G12

Bases: psi4.core.TwoBodyAOInt

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compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

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class psi4.core.F12Squared

Bases: psi4.core.TwoBodyAOInt

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compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

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class psi4.core.FCHKWriter

Bases: object

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write(self: psi4.core.FCHKWriter, arg0: str) → None

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class psi4.core.FittedSlaterCorrelationFactor

Bases: psi4.core.CorrelationFactor

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exponent(self: psi4.core.FittedSlaterCorrelationFactor) → float
set_params(self: psi4.core.CorrelationFactor, arg0: psi4.core.Vector, arg1: psi4.core.Vector) → None

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class psi4.core.FittingMetric

Bases: object

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form_QR_inverse(self: psi4.core.FittingMetric, arg0: float) → None

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form_cholesky_inverse(self: psi4.core.FittingMetric) → None

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form_eig_inverse(self: psi4.core.FittingMetric, arg0: float) → None

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form_fitting_metric(self: psi4.core.FittingMetric) → None

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form_full_inverse(self: psi4.core.FittingMetric) → None

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get_algorithm(self: psi4.core.FittingMetric) → str

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get_metric(self: psi4.core.FittingMetric) → psi4.core.Matrix

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get_pivots(self: psi4.core.FittingMetric) → psi4.core.IntVector

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get_reverse_pivots(self: psi4.core.FittingMetric) → psi4.core.IntVector

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is_inverted(self: psi4.core.FittingMetric) → bool

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is_poisson(self: psi4.core.FittingMetric) → bool

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class psi4.core.Functional

Bases: object

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alpha(self: psi4.core.Functional) → float

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build_base(alias: str) → psi4.core.Functional

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citation(self: psi4.core.Functional) → str

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description(self: psi4.core.Functional) → str

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is_gga(self: psi4.core.Functional) → bool

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is_lrc(self: psi4.core.Functional) → bool

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is_meta(self: psi4.core.Functional) → bool

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lsda_cutoff(self: psi4.core.Functional) → float

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meta_cutoff(self: psi4.core.Functional) → float

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name(self: psi4.core.Functional) → str

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omega(self: psi4.core.Functional) → float

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print_detail(self: psi4.core.SuperFunctional, arg0: int) → None

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print_out(self: psi4.core.Functional) → None

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set_alpha(self: psi4.core.Functional, arg0: float) → None

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set_citation(self: psi4.core.Functional, arg0: str) → None

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set_description(self: psi4.core.Functional, arg0: str) → None

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set_gga(self: psi4.core.Functional, arg0: bool) → None

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set_lsda_cutoff(self: psi4.core.Functional, arg0: float) → None

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set_meta(self: psi4.core.Functional, arg0: bool) → None

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set_meta_cutoff(self: psi4.core.Functional, arg0: float) → None

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set_name(self: psi4.core.Functional, arg0: str) → None

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set_omega(self: psi4.core.Functional, arg0: float) → None

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set_parameter(self: psi4.core.Functional, arg0: str, arg1: float) → None

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class psi4.core.Gaussian94BasisSetParser

Bases: psi4.core.BasisSetParser

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class psi4.core.GaussianShell

Bases: object

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AMCHAR

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am

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amchar

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coef(self: psi4.core.GaussianShell, arg0: int) → float

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erd_coef(self: psi4.core.GaussianShell, arg0: int) → float

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exp(self: psi4.core.GaussianShell, arg0: int) → float

Returns the exponent of the given primitive

function_index

Basis function index where this shell starts.

is_cartesian(self: psi4.core.GaussianShell) → bool

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is_pure(self: psi4.core.GaussianShell) → bool

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ncartesian

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ncenter

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nfunction

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nprimitive

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original_coef(self: psi4.core.GaussianShell, arg0: int) → float

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class psi4.core.GaussianType

Bases: object

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Cartesian = GaussianType.Cartesian
Pure = GaussianType.Pure
class psi4.core.GeometryUnits

Bases: object

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Angstrom = GeometryUnits.Angstrom
Bohr = GeometryUnits.Bohr
class psi4.core.HF

Bases: psi4.core.Wavefunction

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Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

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aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

arrays(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the map of all internal arrays.

atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

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build(mol, basis=None)
compute_energy(self: psi4.core.Wavefunction) → float

Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunctions energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

finalize_E(self: psi4.core.HF) → float

Computes the final SCF energy.

form_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

frequencies(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the frequencies of the Hessian.

frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

get_array(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Sets the requested internal array.

get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested internal variable.

gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions gradient.

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions Hessian.

initialize(self: psi4.core.HF) → None

Initializes the Wavefunction.

iterations(self: psi4.core.HF) → None

Iterates the Wavefunction until convergence criteria have been met.

jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunctions molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

normalmodes(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the normal modes of the Wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

oeprop(self: psi4.core.Wavefunction) → psi4.core.OEProp

Returns the OEProp object associated with this wavefunction

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

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reset_occ(self: psi4.core.HF, arg0: bool) → None

If True, the occupation will be reset after the guess to the inital occupation.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

set_array(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Returns the requested internal array.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions gradient.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_oeprop(self: psi4.core.Wavefunction, arg0: psi4.core.OEProp) → None

Associate an OEProp object with this wavefunction

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

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set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

set_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested internal variable.

shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the map of all internal variables.

psi4.core.IDAMAX(arg0: int, arg1: int, arg2: psi::Vector, arg3: int) → int

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class psi4.core.IO

Bases: object

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change_file_namespace(fileno: int, ns1: str, ns2: str) → None

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close(self: psi4.core.IO, arg0: int, arg1: int) → None

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get_default_namespace() → str

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open(self: psi4.core.IO, arg0: int, arg1: int) → None

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open_check(self: psi4.core.IO, arg0: int) → int

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rehash(self: psi4.core.IO, arg0: int) → None

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set_default_namespace(ns: str) → None

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set_pid(self: psi4.core.IO, arg0: str) → None

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shared_object() → psi4.core.IO

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state(self: psi4.core.IO) → int

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tocclean(self: psi4.core.IO, arg0: int, arg1: str) → None

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tocprint(self: psi4.core.IO, arg0: int) → None

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tocwrite(self: psi4.core.IO, arg0: int) → None

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class psi4.core.IOManager

Bases: object

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crashclean(self: psi4.core.IOManager) → None

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get_default_path(self: psi4.core.IOManager) → str

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get_file_path(self: psi4.core.IOManager, arg0: int) → str

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mark_file_for_retention(self: psi4.core.IOManager, arg0: str, arg1: bool) → None

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print_out(self: psi4.core.IOManager) → None

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psiclean(self: psi4.core.IOManager) → None

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set_default_path(self: psi4.core.IOManager, arg0: str) → None

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set_specific_path(self: psi4.core.IOManager, arg0: int, arg1: str) → None

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set_specific_retention(self: psi4.core.IOManager, arg0: int, arg1: bool) → None

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shared_object() → psi4.core.IOManager

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write_scratch_file(self: psi4.core.IOManager, arg0: str, arg1: str) → None

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class psi4.core.IntVector

Bases: object

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dim(self: psi4.core.IntVector, arg0: int) → int

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get(self: psi4.core.IntVector, arg0: int, arg1: int) → int

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nirrep(self: psi4.core.IntVector) → int

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print_out(self: psi4.core.IntVector) → None

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set(self: psi4.core.IntVector, arg0: int, arg1: int, arg2: int) → None

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class psi4.core.IntegralFactory

Bases: object

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ao_angular_momentum(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

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ao_dipole(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

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ao_kinetic(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

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ao_multipoles(self: psi4.core.IntegralFactory, order: int) → psi4.core.OneBodyAOInt

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ao_nabla(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

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ao_overlap(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

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ao_potential(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

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ao_pseudospectral(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

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ao_quadrupole(self: psi4.core.IntegralFactory) → psi4.core.OneBodyAOInt

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ao_traceless_quadrupole(self: psi4.core.IntegralFactory) → psi4.core.OneBodyAOInt

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electric_field(self: psi4.core.IntegralFactory) → psi4.core.OneBodyAOInt

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electrostatic(self: psi4.core.IntegralFactory) → psi4.core.OneBodyAOInt

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erf_complement_eri(self: psi4.core.IntegralFactory, omega: float, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

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erf_eri(self: psi4.core.IntegralFactory, omega: float, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

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eri(self: psi4.core.IntegralFactory, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

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f12(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

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f12_double_commutator(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

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f12_squared(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

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f12g12(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

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overlap_3c(self: psi4.core.IntegralFactory) → psi4.core.ThreeCenterOverlapInt

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shells_iterator(self: psi4.core.IntegralFactory) → psi4.core.AOShellCombinationsIterator

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so_angular_momentum(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

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so_dipole(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

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so_kinetic(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

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so_multipoles(self: psi4.core.IntegralFactory, order: int) → psi::OneBodySOInt

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so_nabla(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

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so_overlap(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

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so_potential(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

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so_pseudospectral(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

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so_quadrupole(self: psi4.core.IntegralFactory) → psi::OneBodySOInt

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so_traceless_quadrupole(self: psi4.core.IntegralFactory) → psi::OneBodySOInt

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class psi4.core.JK

Bases: object

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C_clear(self: psi4.core.JK) → None
C_left_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
C_right_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
D(self: psi4.core.JK) → List[psi4.core.Matrix]
J(self: psi4.core.JK) → List[psi4.core.Matrix]
K(self: psi4.core.JK) → List[psi4.core.Matrix]
static build(orbital_basis, aux=None, jk_type=None)

Constructs a Psi4 JK object from an input basis.

Parameters:
  • orbital_basis (BasisSet) – Orbital basis to use in the JK object.
  • aux (BasisSet) – Optional auxiliary basis set for density-fitted tensors. Defaults to the DF_BASIS_SCF if set, otherwise the correspond JKFIT basis to the passed in orbital_basis.
  • type (str) – Type of JK object to build (DF, Direct, PK, etc). Defaults to the current global SCF_TYPE option.
Returns:

Uninitialized JK object.

Return type:

JK

Example

jk = psi4.core.JK.build(bas) jk.set_memory(int(5e8)) # 4GB of memory jk.initialize()

...

jk.C_left_add(matirx) jk.compute() jk.C_clear()

...

build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) → psi4.core.JK
compute(self: psi4.core.JK) → None
finalize(self: psi4.core.JK) → None
initialize(self: psi4.core.JK) → None
print_header(self: psi4.core.JK) → None

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set_cutoff(self: psi4.core.JK, arg0: float) → None
set_do_J(self: psi4.core.JK, arg0: bool) → None
set_do_K(self: psi4.core.JK, arg0: bool) → None
set_do_wK(self: psi4.core.JK, arg0: bool) → None
set_memory(self: psi4.core.JK, arg0: int) → None
set_omega(self: psi4.core.JK, arg0: float) → None
set_omp_nthread(self: psi4.core.JK, arg0: int) → None
wK(self: psi4.core.JK) → List[psi4.core.Matrix]
class psi4.core.KineticInt

Bases: psi4.core.OneBodyAOInt

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basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

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origin

The origin about which the one body ints are being computed.

class psi4.core.LaplaceDenominator

Bases: object

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denominator_occ(self: psi4.core.LaplaceDenominator) → psi4.core.Matrix

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denominator_vir(self: psi4.core.LaplaceDenominator) → psi4.core.Matrix

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class psi4.core.Localizer

Bases: object

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L

Localized orbital coefficients

U

Orbital rotation matrix

build(arg0: str, arg1: psi4.core.BasisSet, arg2: psi4.core.Matrix) → psi4.core.Localizer

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converged

Did the localization procedure converge?

localize(self: psi4.core.Localizer) → None

Perform the localization procedure

class psi4.core.MOWriter

Bases: object

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write(self: psi4.core.MOWriter) → None

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class psi4.core.Matrix

Bases: object

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absmax(self: psi4.core.Matrix) → float

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accumulate_product(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None

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add(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None

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add_and_orthogonalize_row(self: psi4.core.Matrix, arg0: psi4.core.Vector) → bool

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apply_denominator(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None

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array_interface(self: psi4.core.Matrix) → list
axpy(self: psi4.core.Matrix, arg0: float, arg1: psi4.core.Matrix) → None

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back_transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None

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cholesky_factorize(self: psi4.core.Matrix) → None

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clone(self: psi4.core.Matrix) → psi4.core.Matrix

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coldim(self: psi4.core.Matrix) → psi4.core.Dimension

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cols(self: psi4.core.Matrix, arg0: int) → int

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copy(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None

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copy_lower_to_upper(self: psi4.core.Matrix) → None

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copy_upper_to_lower(self: psi4.core.Matrix) → None

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diagonalize(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Vector, arg2: psi4.core.DiagonalizeOrder) → None

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doublet(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: bool, arg2: bool) → psi4.core.Matrix

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classmethod from_array(arr, name='New Matrix', dim1=None, dim2=None)

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 core.Matrix
  • name (str) – Name to give the new core.Matrix
  • dim1 (list, tuple, or core.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:

matrix – Returns the given Psi4 object

Return type:

Matrix or Vector

Notes

This is a generalized function to convert a NumPy array to a Psi4 object

Examples

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>>> data = np.random.rand(20)
>>> vector = array_to_matrix(data)
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>>> 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)
classmethod from_serial(json_data)

Converts serialized data to the correct Psi4 data type

gemm(self: psi4.core.Matrix, arg0: bool, arg1: bool, arg2: float, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix, arg5: float) → None

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get(*args, **kwargs)

Overloaded function.

  1. get(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: int) -> float

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  1. get(self: psi4.core.Matrix, arg0: int, arg1: int) -> float

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identity(self: psi4.core.Matrix) → None

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invert(self: psi4.core.Matrix) → None

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load(self: psi4.core.Matrix, arg0: str) → None

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load_mpqc(self: psi4.core.Matrix, arg0: str) → None

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name

The name of the Matrix. Used in printing.

nirrep(self: psi4.core.Matrix) → int

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np

View without only one irrep

classmethod np_read(filename, prefix='')
np_write(filename=None, prefix='')
nph

View with irreps.

partial_cholesky_factorize(self: psi4.core.Matrix, arg0: float, arg1: bool) → psi4.core.Matrix

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power(self: psi4.core.Matrix, arg0: float, arg1: float) → psi4.core.Dimension

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print_out(self: psi4.core.Matrix) → None

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project_out(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None

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remove_symmetry(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None

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rms(self: psi4.core.Matrix) → float

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rotate_columns(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: int, arg3: float) → None

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rowdim(self: psi4.core.Matrix) → psi4.core.Dimension

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rows(self: psi4.core.Matrix, arg0: int) → int

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save(self: psi4.core.Matrix, arg0: str, arg1: bool, arg2: bool, arg3: bool) → None

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scale(self: psi4.core.Matrix, arg0: float) → None

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scale_column(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: float) → None

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scale_row(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: float) → None

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schmidt(self: psi4.core.Matrix) → None
set(*args, **kwargs)

Overloaded function.

  1. set(self: psi4.core.Matrix, arg0: float) -> None

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  1. set(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: float) -> None

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  1. set(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: int, arg3: float) -> None

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  1. set(self: psi4.core.Matrix, arg0: list) -> None

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shape

Shape of the Psi4 data object

subtract(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None

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sum_of_squares(self: psi4.core.Matrix) → float

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symmetrize_gradient(self: psi4.core.Matrix, arg0: psi::Molecule) → None

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symmetry(self: psi4.core.Matrix) → int

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to_array(matrix, copy=True, dense=False)

Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply consturcts a view.

Parameters:
  • matrix (Matrix or Vector) – Pointers to which Psi4 core class should be used in the construction.
  • copy (bool) – Copy the data if True, return a view otherwise
  • dense (bool) – Converts irreped Psi4 objects to diagonally blocked dense arrays. Returns a list of arrays otherwise.
Returns:

array – Returns either a list of np.array’s or the base array depending on options.

Return type:

np.array or list of of np.array

Notes

This is a generalized function to convert a Psi4 object to a NumPy array

Examples

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3
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>>> data = psi4.Matrix(3, 3)
>>> data._to_array()
[[ 0.  0.  0.]
 [ 0.  0.  0.]
 [ 0.  0.  0.]]
to_serial(data)

Converts an object with a .nph accessor to a serialized dictionary

trace(self: psi4.core.Matrix) → float

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transform(*args, **kwargs)

Overloaded function.

  1. transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix) -> None

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  1. transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) -> None

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  1. transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix) -> None

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triplet(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: bool, arg3: bool, arg4: bool) → psi4.core.Matrix

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vector_dot(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → float

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zero(self: psi4.core.Matrix) → None

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zero_diagonal(self: psi4.core.Matrix) → None

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zero_lower(self: psi4.core.Matrix) → None

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zero_upper(self: psi4.core.Matrix) → None

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class psi4.core.MatrixFactory

Bases: object

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create_matrix(*args, **kwargs)

Overloaded function.

  1. create_matrix(self: psi4.core.MatrixFactory) -> psi4.core.Matrix

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  1. create_matrix(self: psi4.core.MatrixFactory, arg0: str) -> psi4.core.Matrix

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class psi4.core.MintsHelper

Bases: object

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ao_3coverlap(*args, **kwargs)

Overloaded function.

  1. ao_3coverlap(self: psi4.core.MintsHelper) -> psi4.core.Matrix

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  1. ao_3coverlap(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet, arg2: psi::BasisSet) -> psi4.core.Matrix

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ao_angular_momentum(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

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ao_dipole(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

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ao_dkh(self: psi4.core.MintsHelper, arg0: int) → psi4.core.Matrix

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ao_erf_eri(self: psi4.core.MintsHelper, arg0: float) → psi4.core.Matrix

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ao_eri(*args, **kwargs)

Overloaded function.

  1. ao_eri(self: psi4.core.MintsHelper) -> psi4.core.Matrix

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  1. ao_eri(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet, arg2: psi::BasisSet, arg3: psi::BasisSet) -> psi4.core.Matrix

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ao_eri_shell(self: psi4.core.MintsHelper, arg0: int, arg1: int, arg2: int, arg3: int) → psi4.core.Matrix

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ao_f12(*args, **kwargs)

Overloaded function.

  1. ao_f12(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor) -> psi4.core.Matrix

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  1. ao_f12(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor, arg1: psi::BasisSet, arg2: psi::BasisSet, arg3: psi::BasisSet, arg4: psi::BasisSet) -> psi4.core.Matrix

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ao_f12_double_commutator(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor) → psi4.core.Matrix

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ao_f12_scaled(*args, **kwargs)

Overloaded function.

  1. ao_f12_scaled(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor) -> psi4.core.Matrix

docstring

  1. ao_f12_scaled(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor, arg1: psi::BasisSet, arg2: psi::BasisSet, arg3: psi::BasisSet, arg4: psi::BasisSet) -> psi4.core.Matrix

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ao_f12_squared(*args, **kwargs)

Overloaded function.

  1. ao_f12_squared(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor) -> psi4.core.Matrix

docstring

  1. ao_f12_squared(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor, arg1: psi::BasisSet, arg2: psi::BasisSet, arg3: psi::BasisSet, arg4: psi::BasisSet) -> psi4.core.Matrix

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ao_f12g12(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor) → psi4.core.Matrix

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ao_kinetic(*args, **kwargs)

Overloaded function.

  1. ao_kinetic(self: psi4.core.MintsHelper) -> psi4.core.Matrix

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  1. ao_kinetic(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

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ao_nabla(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

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ao_overlap(*args, **kwargs)

Overloaded function.

  1. ao_overlap(self: psi4.core.MintsHelper) -> psi4.core.Matrix

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  1. ao_overlap(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

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ao_potential(*args, **kwargs)

Overloaded function.

  1. ao_potential(self: psi4.core.MintsHelper) -> psi4.core.Matrix

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  1. ao_potential(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

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ao_pvp(self: psi4.core.MintsHelper) → psi4.core.Matrix

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basisset(self: psi4.core.MintsHelper) → psi::BasisSet

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cdsalcs(self: psi4.core.MintsHelper, arg0: int, arg1: bool, arg2: bool) → psi4.core.CdSalcList

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factory(self: psi4.core.MintsHelper) → psi4.core.MatrixFactory

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integral(self: psi4.core.MintsHelper) → psi4.core.IntegralFactory

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integrals(self: psi4.core.MintsHelper) → None

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integrals_erf(self: psi4.core.MintsHelper, arg0: float) → None

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integrals_erfc(self: psi4.core.MintsHelper, arg0: float) → None

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mo_erf_eri(self: psi4.core.MintsHelper, arg0: float, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → psi4.core.Matrix

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mo_eri(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix) → psi4.core.Matrix

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mo_f12(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → psi4.core.Matrix

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mo_f12_double_commutator(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → psi4.core.Matrix

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mo_f12_squared(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → psi4.core.Matrix

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mo_f12g12(self: psi4.core.MintsHelper, arg0: psi::CorrelationFactor, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → psi4.core.Matrix

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mo_spin_eri(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix

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mo_transform(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → psi4.core.Matrix

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nbf(self: psi4.core.MintsHelper) → int

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one_electron_integrals(*args, **kwargs)

Overloaded function.

  1. one_electron_integrals(self: psi4.core.MintsHelper) -> None

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  1. one_electron_integrals(self: psi4.core.MintsHelper) -> None

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petite_list(self: psi4.core.MintsHelper) → psi::PetiteList

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petite_list1(self: psi4.core.MintsHelper, arg0: bool) → psi::PetiteList

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play(self: psi4.core.MintsHelper) → None

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set_print(self: psi4.core.MintsHelper, arg0: int) → None

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set_rel_basisset(self: psi4.core.MintsHelper, arg0: psi::BasisSet) → None

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so_angular_momentum(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

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so_dipole(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

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so_dkh(self: psi4.core.MintsHelper, arg0: int) → psi4.core.Matrix

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so_kinetic(self: psi4.core.MintsHelper) → psi4.core.Matrix

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so_nabla(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

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so_overlap(self: psi4.core.MintsHelper) → psi4.core.Matrix

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so_potential(self: psi4.core.MintsHelper, arg0: bool) → psi4.core.Matrix

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so_quadrupole(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

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so_traceless_quadrupole(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

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sobasisset(self: psi4.core.MintsHelper) → psi::SOBasisSet

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class psi4.core.MoldenWriter

Bases: object

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write(self: psi4.core.MoldenWriter, arg0: str, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Vector, arg4: psi4.core.Vector, arg5: psi4.core.Vector, arg6: psi4.core.Vector, arg7: bool) → None

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class psi4.core.Molecule

Bases: object

Class to store the elements, coordinates, fragmentation pattern, basis sets, charge, multiplicity, etc. of a molecule.

BFS()

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.

Z(self: psi4.core.Molecule, arg0: int) → float

Nuclear charge of atom

activate_all_fragments(self: psi4.core.Molecule) → None

Sets all fragments in the molecule to be active

add_atom(self: psi4.core.Molecule, arg0: int, arg1: float, arg2: float, arg3: float, arg4: str, arg5: float, arg6: float, arg7: int) → 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)

atom_at_position(self: psi4.core.Molecule, arg0: float, arg1: float) → int

Tests to see if an atom is at the position arg2 with a given tolerance arg3

center_of_mass(self: psi4.core.Molecule) → psi4.core.Vector3

Computes center of mass of molecule (does not translate molecule)

charge(self: psi4.core.Molecule, arg0: int) → float

Gets charge of atom

clone(self: psi4.core.Molecule) → psi4.core.Molecule

Returns a new Molecule identical to arg1

create_molecule_from_string(arg0: str) → psi4.core.Molecule

Returns a new Molecule with member data from the geometry string arg1 in psi4 format

create_psi4_string_from_molecule(self: psi4.core.Molecule) → str

Gets a string reexpressing in input format the current states of the molecule

deactivate_all_fragments(self: psi4.core.Molecule) → None

Sets all fragments in the molecule to be inactive

extract_subsets(*args, **kwargs)

Overloaded function.

  1. extract_subsets(self: psi4.core.Molecule, arg0: list, arg1: list) -> psi4.core.Molecule

Returns copy of arg1 with arg2 fragments Real and arg3 fragments Ghost

  1. extract_subsets(self: psi4.core.Molecule, arg0: list, arg1: int) -> psi4.core.Molecule

Returns copy of arg1 with arg2 fragments Real and arg3 fragment Ghost

  1. extract_subsets(self: psi4.core.Molecule, arg0: int, arg1: list) -> psi4.core.Molecule

Returns copy of arg1 with arg2 fragment Real and arg3 fragments Ghost

  1. extract_subsets(self: psi4.core.Molecule, arg0: int, arg1: int) -> psi4.core.Molecule

Returns copy of arg1 with arg2 fragment Real and arg3 fragment Ghost

  1. extract_subsets(self: psi4.core.Molecule, arg0: list) -> psi4.core.Molecule

Returns copy of arg1 with arg2 fragments Real

  1. extract_subsets(self: psi4.core.Molecule, arg0: int) -> psi4.core.Molecule

Returns copy of arg1 with arg2 fragment Real

find_point_group(self: psi4.core.Molecule, arg0: float) → psi4.core.PointGroup

Finds computational molecular point group, user can override this with the symmetry keyword

fix_com(self: psi4.core.Molecule, arg0: bool) → None

Whether to fix the Cartesian position, or to translate to the C.O.M.

fix_orientation(self: psi4.core.Molecule, arg0: bool) → None

Fix the orientation at its current frame

form_symmetry_information(self: psi4.core.Molecule, arg0: float) → None

Uses the point group object obtain by calling point_group()

geometry(self: psi4.core.Molecule) → psi4.core.Matrix

Gets the geometry as a (Natom X 3) matrix of coordinates (in Bohr)

get_full_point_group(self: psi4.core.Molecule) → str

Gets point group name such as C3v or S8

get_variable(self: psi4.core.Molecule, arg0: str) → float

Checks if variable arg2 is in the list, sets it to val and returns true if it is, and returns false if not

irrep_labels(self: psi4.core.Molecule) → List[str]
is_variable(self: psi4.core.Molecule, arg0: str) → bool

Checks if variable arg2 is in the list, returns true if it is, and returns false if not

label(self: psi4.core.Molecule, arg0: int) → str

Gets the original label of the atom as given in the input file (C2, H4)

mass(self: psi4.core.Molecule, arg0: int) → float

Gets mass of atom arg2

molecular_charge(self: psi4.core.Molecule) → int

Gets the molecular charge

move_to_com(self: psi4.core.Molecule) → None

Moves molecule to center of mass

multiplicity(self: psi4.core.Molecule) → int

Gets the multiplicity (defined as 2Ms + 1)

name(self: psi4.core.Molecule) → str

Gets molecule name

natom(self: psi4.core.Molecule) → int

Number of real atoms

nfragments(self: psi4.core.Molecule) → int

Gets the number of fragments in the molecule

nuclear_repulsion_energy(self: psi4.core.Molecule) → float

Computes nuclear repulsion energy

point_group(self: psi4.core.Molecule) → psi4.core.PointGroup

Returns the current point group object

print_cluster(self: psi4.core.Molecule) → None

Prints the molecule in Cartesians in input units adding fragment separators

print_in_input_format(self: psi4.core.Molecule) → None

Prints the molecule as Cartesian or ZMatrix entries, just as inputted.

print_out(self: psi4.core.Molecule) → None

Prints the molecule in Cartesians in input units

print_out_in_angstrom(self: psi4.core.Molecule) → None

Prints the molecule in Cartesians in Angstroms

print_out_in_bohr(self: psi4.core.Molecule) → None

Prints the molecule in Cartesians in Bohr

reinterpret_coordentry(self: psi4.core.Molecule, arg0: bool) → None

Do reinterpret coordinate entries during update_geometry().

reset_point_group(self: psi4.core.Molecule, arg0: str) → None

Overrides symmetry from outside the molecule string

rotational_constants(self: psi4.core.Molecule, arg0: float) → psi4.core.Vector

Prints the rotational constants of the molecule

run_dftd3(func=None, dashlvl=None, dashparam=None, dertype=None, verbose=False)

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.

func - functional alias or None dashlvl - functional type d2gr/d3zero/d3bj/d3mzero/d3mbj dashparam - dictionary dertype = derivative level

run_gcp(func=None, dertype=None, verbose=False)

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.

save_string_xyz(self: psi4.core.Molecule) → str

Saves the string of an XYZ file to arg2

save_string_xyz_file(self: psi4.core.Molecule) → str

Saves an XYZ file to arg2

save_xyz_file(self: psi4.core.Molecule, arg0: str, arg1: bool) → None

Saves an XYZ file to arg2

schoenflies_symbol(self: psi4.core.Molecule) → str

Returns the Schoenflies symbol

set_active_fragment(self: psi4.core.Molecule, arg0: int) → None

Sets the specified fragment arg2 to be Real

set_active_fragments(self: psi4.core.Molecule, arg0: list) → None

Sets the specified list arg2 of fragments to be Real

set_basis_all_atoms(self: psi4.core.Molecule, arg0: str, arg1: str) → None

Sets basis set arg2 to all atoms

set_basis_by_label(self: psi4.core.Molecule, arg0: str, arg1: str, arg2: str) → None

Sets basis set arg3 to all atoms with label (e.g., H4) arg2

set_basis_by_symbol(self: psi4.core.Molecule, arg0: str, arg1: str, arg2: str) → None

Sets basis set arg3 to all atoms with symbol (e.g., H) arg2

set_geometry(self: psi4.core.Molecule, arg0: psi4.core.Matrix) → None

Sets the geometry, given a (Natom X 3) matrix arg2 of coordinates (in Bohr)

set_ghost_fragment(self: psi4.core.Molecule, arg0: int) → None

Sets the specified fragment arg2 to be Ghost

set_ghost_fragments(self: psi4.core.Molecule, arg0: list) → None

Sets the specified list arg2 of fragments to be Ghost

set_mass(self: psi4.core.Molecule, arg0: int, arg1: float) → None

Gets mass of atom arg2

set_molecular_charge(self: psi4.core.Molecule, arg0: int) → None

Sets the molecular charge

set_multiplicity(self: psi4.core.Molecule, arg0: int) → None

Sets the multiplicity (defined as 2Ms + 1)

set_name(self: psi4.core.Molecule, arg0: str) → None

Sets molecule name

set_point_group(self: psi4.core.Molecule, arg0: psi4.core.PointGroup) → None

Sets the molecular point group to the point group object arg2

set_variable(self: psi4.core.Molecule, arg0: str, arg1: float) → None

Assigns the value arg3 to the variable arg2 in the list of geometry variables, then calls update_geometry()

symbol(self: psi4.core.Molecule, arg0: int) → str

Gets the cleaned up label of atom arg2 (C2 => C, H4 = H)

symmetrize(self: psi4.core.Molecule, arg0: float) → None

Finds the highest point Abelian point group within the specified tolerance, and forces the geometry to have that symmetry.

translate(self: psi4.core.Molecule, arg0: psi4.core.Vector3) → None

Translates molecule by arg2

units

Units (Angstrom or Bohr) used to define the geometry

update_geometry(self: psi4.core.Molecule) → None

Reevaluates the geometry with current variable values, orientation directives, etc. Must be called after initial Molecule definition by string.

x(self: psi4.core.Molecule, arg0: int) → float

x position of atom

y(self: psi4.core.Molecule, arg0: int) → float

y position of atom

z(self: psi4.core.Molecule, arg0: int) → float

z position of atom

class psi4.core.MultipoleInt

Bases: psi4.core.OneBodyAOInt

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basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

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origin

The origin about which the one body ints are being computed.

class psi4.core.MultipoleSymmetry

Bases: object

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create_matrices(self: psi4.core.MultipoleSymmetry, arg0: str) → List[psi4.core.Matrix]

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class psi4.core.NBOWriter

Bases: object

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write(self: psi4.core.NBOWriter, arg0: str) → None

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class psi4.core.NablaInt

Bases: psi4.core.OneBodyAOInt

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basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

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origin

The origin about which the one body ints are being computed.

class psi4.core.OEProp

Bases: psi4.core.Prop

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Exvals(self: psi4.core.OEProp) → List[float]

The x component of the field (in a.u.) at each grid point

Eyvals(self: psi4.core.OEProp) → List[float]

The y component of the field (in a.u.) at each grid point

Ezvals(self: psi4.core.OEProp) → List[float]

The z component of the field (in a.u.) at each grid point

Vvals(self: psi4.core.OEProp) → List[float]

The electrostatic potential (in a.u.) at each grid point

add(self: psi4.core.OEProp, arg0: str) → None

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clear(self: psi4.core.Prop) → None

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compute(self: psi4.core.OEProp) → None

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set_Da_ao(self: psi4.core.Prop, Da: psi::Matrix, symmetry: int=0) → None

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set_Da_mo(self: psi4.core.Prop, arg0: psi::Matrix) → None

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set_Da_so(self: psi4.core.Prop, arg0: psi::Matrix) → None

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set_Db_ao(self: psi4.core.Prop, Db: psi::Matrix, symmetry: int=0) → None

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set_Db_mo(self: psi4.core.Prop, arg0: psi::Matrix) → None

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set_Db_so(self: psi4.core.Prop, arg0: psi::Matrix) → None

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set_title(self: psi4.core.Prop, arg0: str) → None

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class psi4.core.OneBodyAOInt

Bases: object

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basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

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origin

The origin about which the one body ints are being computed.

class psi4.core.OrbitalSpace

Bases: object

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C(self: psi4.core.OrbitalSpace) → psi4.core.Matrix

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basisset(self: psi4.core.OrbitalSpace) → psi::BasisSet

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build_cabs_space(arg0: psi4.core.OrbitalSpace, arg1: psi4.core.OrbitalSpace, arg2: float) → psi4.core.OrbitalSpace

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build_ri_space(arg0: psi::Molecule, arg1: str, arg2: str, arg3: float) → psi4.core.OrbitalSpace

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dim(self: psi4.core.OrbitalSpace) → psi4.core.Dimension

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evals(self: psi4.core.OrbitalSpace) → psi4.core.Vector

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id(self: psi4.core.OrbitalSpace) → str

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integral(self: psi4.core.OrbitalSpace) → psi4.core.IntegralFactory

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name(self: psi4.core.OrbitalSpace) → str

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nirrep(self: psi4.core.OrbitalSpace) → int

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print_out(self: psi4.core.OrbitalSpace) → None

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class psi4.core.OverlapInt

Bases: psi4.core.OneBodyAOInt

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basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

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origin

The origin about which the one body ints are being computed.

class psi4.core.PMLocalizer

Bases: psi4.core.Localizer

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L

Localized orbital coefficients

U

Orbital rotation matrix

build(arg0: str, arg1: psi4.core.BasisSet, arg2: psi4.core.Matrix) → psi4.core.Localizer

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converged

Did the localization procedure converge?

localize(self: psi4.core.Localizer) → None

Perform the localization procedure

class psi4.core.PetiteList

Bases: object

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aotoso(self: psi4.core.PetiteList) → psi4.core.Matrix

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print(self: psi4.core.PetiteList, arg0: str) → None

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sotoao(self: psi4.core.PetiteList) → psi4.core.Matrix

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class psi4.core.PointGroup

Bases: object

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symbol(self: psi4.core.PointGroup) → str

Returns Schoenflies symbol for point group

class psi4.core.PotentialInt

Bases: psi4.core.OneBodyAOInt

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basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

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origin

The origin about which the one body ints are being computed.

class psi4.core.PrimitiveType

Bases: object

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Normalized = PrimitiveType.Normalized
Unnormalized = PrimitiveType.Unnormalized
class psi4.core.Prop

Bases: object

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set_title(self: psi4.core.Prop, arg0: str) → None

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class psi4.core.PseudoTrial

Bases: object

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getA(self: psi4.core.PseudoTrial) → psi4.core.Matrix

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getI(self: psi4.core.PseudoTrial) → psi4.core.Matrix

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getIPS(self: psi4.core.PseudoTrial) → psi4.core.Matrix

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getQ(self: psi4.core.PseudoTrial) → psi4.core.Matrix

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getR(self: psi4.core.PseudoTrial) → psi4.core.Matrix

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class psi4.core.PseudospectralInt

Bases: psi4.core.OneBodyAOInt

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basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

docstring

origin

The origin about which the one body ints are being computed.

class psi4.core.PsiReturnType

Bases: object

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Balk = PsiReturnType.Balk
EndLoop = PsiReturnType.EndLoop
Failure = PsiReturnType.Failure
Success = PsiReturnType.Success
class psi4.core.QuadrupoleInt

Bases: psi4.core.OneBodyAOInt

docstring

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

docstring

origin

The origin about which the one body ints are being computed.

class psi4.core.RHF

Bases: psi4.core.HF

docstring

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

arrays(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the map of all internal arrays.

atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

build(mol, basis=None)
compute_energy(self: psi4.core.Wavefunction) → float

Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunctions energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

finalize_E(self: psi4.core.HF) → float

Computes the final SCF energy.

form_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

frequencies(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the frequencies of the Hessian.

frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

get_array(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Sets the requested internal array.

get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested internal variable.

gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions gradient.

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions Hessian.

initialize(self: psi4.core.HF) → None

Initializes the Wavefunction.

iterations(self: psi4.core.HF) → None

Iterates the Wavefunction until convergence criteria have been met.

jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunctions molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

normalmodes(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the normal modes of the Wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

oeprop(self: psi4.core.Wavefunction) → psi4.core.OEProp

Returns the OEProp object associated with this wavefunction

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

docstring

reset_occ(self: psi4.core.HF, arg0: bool) → None

If True, the occupation will be reset after the guess to the inital occupation.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

set_array(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Returns the requested internal array.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions gradient.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_oeprop(self: psi4.core.Wavefunction, arg0: psi4.core.OEProp) → None

Associate an OEProp object with this wavefunction

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

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set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

set_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested internal variable.

shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the map of all internal variables.

class psi4.core.ROHF

Bases: psi4.core.HF

docstring

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

arrays(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the map of all internal arrays.

atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

build(mol, basis=None)
compute_energy(self: psi4.core.Wavefunction) → float

Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunctions energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

finalize_E(self: psi4.core.HF) → float

Computes the final SCF energy.

form_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

frequencies(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the frequencies of the Hessian.

frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

get_array(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Sets the requested internal array.

get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested internal variable.

gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions gradient.

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions Hessian.

initialize(self: psi4.core.HF) → None

Initializes the Wavefunction.

iterations(self: psi4.core.HF) → None

Iterates the Wavefunction until convergence criteria have been met.

jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

moFa(self: psi4.core.ROHF) → psi4.core.Matrix

docstring

moFb(self: psi4.core.ROHF) → psi4.core.Matrix

docstring

moFeff(self: psi4.core.ROHF) → psi4.core.Matrix

docstring

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunctions molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

normalmodes(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the normal modes of the Wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

oeprop(self: psi4.core.Wavefunction) → psi4.core.OEProp

Returns the OEProp object associated with this wavefunction

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

docstring

reset_occ(self: psi4.core.HF, arg0: bool) → None

If True, the occupation will be reset after the guess to the inital occupation.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

set_array(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Returns the requested internal array.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions gradient.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_oeprop(self: psi4.core.Wavefunction, arg0: psi4.core.OEProp) → None

Associate an OEProp object with this wavefunction

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

docstring

set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

set_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested internal variable.

shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the map of all internal variables.

class psi4.core.SOBasisSet

Bases: object

docstring

petite_list(self: psi4.core.SOBasisSet) → psi4.core.PetiteList

docstring

class psi4.core.SOMCSCF

Bases: object

docstring

Ck(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix
H_approx_diag(self: psi4.core.SOMCSCF) → psi4.core.Matrix
approx_solve(self: psi4.core.SOMCSCF) → psi4.core.Matrix
compute_AFock(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Hk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Q(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Qk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix
current_AFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_IFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_ci_energy(self: psi4.core.SOMCSCF) → float
current_docc_energy(self: psi4.core.SOMCSCF) → float
current_total_energy(self: psi4.core.SOMCSCF) → float
form_rotation_matrix(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int=2) → psi4.core.Matrix
gradient(self: psi4.core.SOMCSCF) → psi4.core.Matrix
gradient_rms(self: psi4.core.SOMCSCF) → float
rhf_energy(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float
solve(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix
update(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None
zero_redundant(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None
class psi4.core.ShellInfo

Bases: object

class psi4.core.SuperFunctional

Bases: object

docstring

add_c_functional(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

docstring

add_x_functional(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

docstring

allocate(self: psi4.core.SuperFunctional) → None

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ansatz(self: psi4.core.SuperFunctional) → int

docstring

blank() → psi4.core.SuperFunctional

docstring

c_alpha(self: psi4.core.SuperFunctional) → float

docstring

c_functional(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

docstring

c_omega(self: psi4.core.SuperFunctional) → float

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c_os_alpha(self: psi4.core.SuperFunctional) → float

docstring

c_ss_alpha(self: psi4.core.SuperFunctional) → float

docstring

citation(self: psi4.core.SuperFunctional) → str

docstring

deriv(self: psi4.core.SuperFunctional) → int

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description(self: psi4.core.SuperFunctional) → str

docstring

is_c_hybrid(self: psi4.core.SuperFunctional) → bool

docstring

is_c_lrc(self: psi4.core.SuperFunctional) → bool

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is_c_scs_hybrid(self: psi4.core.SuperFunctional) → bool

docstring

is_gga(self: psi4.core.SuperFunctional) → bool

docstring

is_meta(self: psi4.core.SuperFunctional) → bool

docstring

is_x_hybrid(self: psi4.core.SuperFunctional) → bool

docstring

is_x_lrc(self: psi4.core.SuperFunctional) → bool

docstring

max_points(self: psi4.core.SuperFunctional) → int

docstring

name(self: psi4.core.SuperFunctional) → str

docstring

print_detail(self: psi4.core.SuperFunctional, arg0: int) → None

docstring

print_out(self: psi4.core.SuperFunctional) → None

docstring

set_c_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

docstring

set_c_omega(self: psi4.core.SuperFunctional, arg0: float) → None

docstring

set_c_os_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

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set_c_ss_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

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set_citation(self: psi4.core.SuperFunctional, arg0: str) → None

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set_deriv(self: psi4.core.SuperFunctional, arg0: int) → None

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set_description(self: psi4.core.SuperFunctional, arg0: str) → None

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set_max_points(self: psi4.core.SuperFunctional, arg0: int) → None

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set_name(self: psi4.core.SuperFunctional, arg0: str) → None

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set_x_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

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set_x_omega(self: psi4.core.SuperFunctional, arg0: float) → None

docstring

test_functional(self: psi4.core.SuperFunctional, arg0: psi4.core.Vector, arg1: psi4.core.Vector, arg2: psi4.core.Vector, arg3: psi4.core.Vector, arg4: psi4.core.Vector, arg5: psi4.core.Vector, arg6: psi4.core.Vector) → None

docstring

value(self: psi4.core.SuperFunctional, arg0: str) → psi4.core.Vector

docstring

x_alpha(self: psi4.core.SuperFunctional) → float

docstring

x_functional(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

docstring

x_omega(self: psi4.core.SuperFunctional) → float

docstring

class psi4.core.SymmetryOperation

Bases: object

Class to provide a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.

E(self: psi4.core.SymmetryOperation) → None

Set equal to E

c2_x(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the x axis

c2_y(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the y axis

c2_z(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the z axis

i(self: psi4.core.SymmetryOperation) → None

Set equal to an inversion

operate(self: psi4.core.SymmetryOperation, arg0: psi4.core.SymmetryOperation) → psi4.core.SymmetryOperation

Performs the operation arg2 * arg1

rotate_n(self: psi4.core.SymmetryOperation, arg0: int) → None

Set equal to a clockwise rotation by 2pi/n

rotate_theta(self: psi4.core.SymmetryOperation, arg0: float) → None

Set equal to a clockwise rotation by theta

sigma_xy(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in xy plane

sigma_xz(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in xz plane

sigma_yz(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in yz plane

trace(self: psi4.core.SymmetryOperation) → float

Returns trace of transformation matrix

transform(self: psi4.core.SymmetryOperation, arg0: psi4.core.SymmetryOperation) → psi4.core.SymmetryOperation

Performs the transform arg2 * arg1 * arg2~

transpose(self: psi4.core.SymmetryOperation) → None

Performs transposition of matrix operation

unit(self: psi4.core.SymmetryOperation) → None

Set equal to a unit matrix

zero(self: psi4.core.SymmetryOperation) → None

Zero out the symmetry operation

class psi4.core.ThreeCenterOverlapInt

Bases: object

docstring

compute_shell(self: psi4.core.ThreeCenterOverlapInt, arg0: int, arg1: int, arg2: int) → None

docstring

class psi4.core.TracelessQuadrupoleInt

Bases: psi4.core.OneBodyAOInt

docstring

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

docstring

origin

The origin about which the one body ints are being computed.

class psi4.core.TwoBodyAOInt

Bases: object

docstring

compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

docstring

class psi4.core.TwoElectronInt

Bases: psi4.core.TwoBodyAOInt

docstring

compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

docstring

class psi4.core.UHF

Bases: psi4.core.HF

docstring

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

arrays(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the map of all internal arrays.

atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

build(mol, basis=None)
compute_energy(self: psi4.core.Wavefunction) → float

Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunctions energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

finalize_E(self: psi4.core.HF) → float

Computes the final SCF energy.

form_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

frequencies(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the frequencies of the Hessian.

frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

get_array(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Sets the requested internal array.

get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested internal variable.

gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions gradient.

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions Hessian.

initialize(self: psi4.core.HF) → None

Initializes the Wavefunction.

iterations(self: psi4.core.HF) → None

Iterates the Wavefunction until convergence criteria have been met.

jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunctions molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

normalmodes(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the normal modes of the Wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

oeprop(self: psi4.core.Wavefunction) → psi4.core.OEProp

Returns the OEProp object associated with this wavefunction

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

docstring

reset_occ(self: psi4.core.HF, arg0: bool) → None

If True, the occupation will be reset after the guess to the inital occupation.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

set_array(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Returns the requested internal array.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions gradient.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_oeprop(self: psi4.core.Wavefunction, arg0: psi4.core.OEProp) → None

Associate an OEProp object with this wavefunction

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

docstring

set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

set_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested internal variable.

shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the map of all internal variables.

class psi4.core.VBase

Bases: object

docstring

C(self: psi4.core.VBase) → List[psi4.core.Matrix]

doctsring

C_add(self: psi4.core.VBase, arg0: psi4.core.Matrix) → None
C_clear(self: psi4.core.VBase) → None
D(self: psi4.core.VBase) → List[psi4.core.Matrix]

doctsring

V(self: psi4.core.VBase) → List[psi4.core.Matrix]

doctsring

basis(self: psi4.core.VBase) → psi4.core.BasisSet

doctsring

build(arg0: psi4.core.BasisSet, arg1: psi4.core.SuperFunctional, arg2: str) → psi4.core.VBase
compute(self: psi4.core.VBase) → None

doctsring

compute_gradient(self: psi4.core.VBase) → psi4.core.Matrix

doctsring

finalize(self: psi4.core.VBase) → None

doctsring

functional(self: psi4.core.VBase) → psi4.core.SuperFunctional

doctsring

initialize(self: psi4.core.VBase) → None

doctsring

quadrature_values(self: psi4.core.VBase) → Dict[str, float]

doctsring

class psi4.core.Vector

Bases: object

docstring

array_interface(self: psi4.core.Vector) → list
dim(self: psi4.core.Vector, arg0: int) → int

docstring

classmethod from_array(arr, name='New Matrix', dim1=None, dim2=None)

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 core.Matrix
  • name (str) – Name to give the new core.Matrix
  • dim1 (list, tuple, or core.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:

matrix – Returns the given Psi4 object

Return type:

Matrix or Vector

Notes

This is a generalized function to convert a NumPy array to a Psi4 object

Examples

1
2
>>> data = np.random.rand(20)
>>> vector = array_to_matrix(data)
1
2
3
4
>>> 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)
classmethod from_serial(json_data)

Converts serialized data to the correct Psi4 data type

get(*args, **kwargs)

Overloaded function.

  1. get(self: psi4.core.Vector, arg0: int) -> float

docstring

  1. get(self: psi4.core.Vector, arg0: int, arg1: int) -> float

docstring

name

The name of the Vector. Used in printing.

nirrep(self: psi4.core.Vector) → int

docstring

np

View without only one irrep

classmethod np_read(filename, prefix='')
np_write(filename=None, prefix='')
nph

View with irreps.

print_out(self: psi4.core.Vector) → None

docstring

scale(self: psi4.core.Vector, arg0: float) → None

docstring

set(*args, **kwargs)

Overloaded function.

  1. set(self: psi4.core.Vector, arg0: int, arg1: float) -> None

docstring

  1. set(self: psi4.core.Vector, arg0: int, arg1: int, arg2: float) -> None

docstring

shape

Shape of the Psi4 data object

to_array(matrix, copy=True, dense=False)

Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply consturcts a view.

Parameters:
  • matrix (Matrix or Vector) – Pointers to which Psi4 core class should be used in the construction.
  • copy (bool) – Copy the data if True, return a view otherwise
  • dense (bool) – Converts irreped Psi4 objects to diagonally blocked dense arrays. Returns a list of arrays otherwise.
Returns:

array – Returns either a list of np.array’s or the base array depending on options.

Return type:

np.array or list of of np.array

Notes

This is a generalized function to convert a Psi4 object to a NumPy array

Examples

1
2
3
4
5
>>> data = psi4.Matrix(3, 3)
>>> data._to_array()
[[ 0.  0.  0.]
 [ 0.  0.  0.]
 [ 0.  0.  0.]]
to_serial(data)

Converts an object with a .nph accessor to a serialized dictionary

class psi4.core.Vector3

Bases: object

Class for vectors of length three, often Cartesian coordinate vectors, and their common operations

cross(self: psi4.core.Vector3, arg0: psi4.core.Vector3) → psi4.core.Vector3

Returns cross product of arg1 and arg2

distance(self: psi4.core.Vector3, arg0: psi4.core.Vector3) → float

Returns distance between two points represented by arg1 and arg2

dot(self: psi4.core.Vector3, arg0: psi4.core.Vector3) → float

Returns dot product of arg1 and arg2

norm(self: psi4.core.Vector3) → float

Returns Euclidean norm of arg1

normalize(self: psi4.core.Vector3) → None

Returns vector of unit length and arg1 direction

class psi4.core.VectorMatrix

Bases: object

append(self: List[psi::Matrix], x: psi::Matrix) → None

Add an item to the end of the list

count(self: List[psi::Matrix], x: psi::Matrix) → int

Return the number of times x appears in the list

extend(self: List[psi::Matrix], L: List[psi::Matrix]) → None

Extend the list by appending all the items in the given list

insert(self: List[psi::Matrix], i: int, x: psi::Matrix) → None

Insert an item at a given position.

pop(*args, **kwargs)

Overloaded function.

  1. pop(self: List[psi::Matrix]) -> psi::Matrix

Remove and return the last item

  1. pop(self: List[psi::Matrix], i: int) -> psi::Matrix

Remove and return the item at index i

remove(self: List[psi::Matrix], x: psi::Matrix) → None

Remove the first item from the list whose value is x. It is an error if there is no such item.

class psi4.core.View

Bases: object

class psi4.core.Wavefunction

Bases: object

docstring

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

arrays(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the map of all internal arrays.

atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

static build(mol, basis=None)
compute_energy(self: psi4.core.Wavefunction) → float

Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunctions energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

frequencies(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the frequencies of the Hessian.

frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

get_array(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Sets the requested internal array.

get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested internal variable.

gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions gradient.

hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions Hessian.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunctions molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

normalmodes(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the normal modes of the Wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

oeprop(self: psi4.core.Wavefunction) → psi4.core.OEProp

Returns the OEProp object associated with this wavefunction

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

docstring

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

set_array(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Returns the requested internal array.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions gradient.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_oeprop(self: psi4.core.Wavefunction, arg0: psi4.core.OEProp) → None

Associate an OEProp object with this wavefunction

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

docstring

set_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested internal variable.

shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the map of all internal variables.

psi4.core.adc(arg0: psi::Wavefunction) → psi::Wavefunction

Runs the ADC propagator code, for excited states.

psi4.core.atomic_displacements(arg0: psi::Molecule) → List[psi::Matrix]

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

psi4.core.be_quiet() → None

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

psi4.core.benchmark_blas1(arg0: int, arg1: float) → None

docstring

psi4.core.benchmark_blas2(arg0: int, arg1: float) → None

docstring

psi4.core.benchmark_blas3(arg0: int, arg1: float, arg2: int) → None

docstring

psi4.core.benchmark_disk(arg0: int, arg1: float) → None

docstring

psi4.core.benchmark_integrals(arg0: int, arg1: float) → None

docstring

psi4.core.benchmark_math(arg0: float) → None

docstring

psi4.core.ccdensity(arg0: psi::Wavefunction) → float

Runs the code to compute coupled cluster density matrices.

psi4.core.ccenergy(arg0: psi::Wavefunction) → psi::Wavefunction

Runs the coupled cluster energy code.

psi4.core.cceom(arg0: psi::Wavefunction) → float

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

psi4.core.cchbar(arg0: psi::Wavefunction) → None

Runs the code to generate the similarity transformed Hamiltonian.

psi4.core.cclambda(arg0: psi::Wavefunction) → psi::Wavefunction

Runs the coupled cluster lambda equations code.

psi4.core.ccresponse(arg0: psi::Wavefunction) → float

Runs the coupled cluster response theory code.

psi4.core.cctransort(arg0: psi::Wavefunction) → None

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

psi4.core.cctriples(arg0: psi::Wavefunction) → float

Runs the coupled cluster (T) energy code.

psi4.core.clean() → None

Function to remove scratch files. Call between independent jobs.

psi4.core.clean_options() → None

Function to reset options to clean state.

psi4.core.clean_variables() → None

Empties all PSI variables that have set internally.

psi4.core.close_outfile() → None

Closes the output file.

psi4.core.dcft(arg0: psi::Wavefunction) → psi::Wavefunction

Runs the density cumulant functional theory code.

psi4.core.detci(arg0: psi::Wavefunction) → psi::Wavefunction

Runs the determinant-based configuration interaction code.

psi4.core.dfmp2(arg0: psi::Wavefunction) → psi::Wavefunction

Runs the DF-MP2 code.

psi4.core.dfocc(arg0: psi::Wavefunction) → psi::Wavefunction

Runs the density-fitted orbital optimized CC codes.

psi4.core.displace_atom(arg0: psi::Matrix, arg1: int, arg2: int, arg3: int, arg4: float) → psi::Matrix

Displaces one coordinate of single atom.

psi4.core.dmrg(arg0: psi::Wavefunction) → psi::Wavefunction

Runs the DMRG code.

psi4.core.efp_init() → psi4.core.EFP

Initializes the EFP library and returns an EFP object.

psi4.core.efp_set_options() → None

Set EFP options from environment options object.

psi4.core.fd_1_0(arg0: psi::Molecule, arg1: list) → psi::Matrix

Performs a finite difference gradient computation, from energy points.

psi4.core.fd_freq_0(arg0: psi::Molecule, arg1: list, arg2: int) → psi::Matrix

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

psi4.core.fd_freq_1(arg0: psi::Molecule, arg1: list, arg2: int) → psi::Matrix

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

psi4.core.fd_geoms_1_0(arg0: psi::Molecule) → List[psi::Matrix]

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

psi4.core.fd_geoms_freq_0(arg0: psi::Molecule, arg1: int) → List[psi::Matrix]

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

psi4.core.fd_geoms_freq_1(arg0: psi::Molecule, arg1: int) → List[psi::Matrix]

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

psi4.core.finalize() → None
psi4.core.fisapt(arg0: psi::Wavefunction) → float

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

psi4.core.flush_outfile() → None

Flushes the output file.

psi4.core.fnocc(arg0: psi::Wavefunction) → psi::Wavefunction

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

psi4.core.get_active_efp() → psi4.core.EFP

Returns the currently active EFP object.

psi4.core.get_active_molecule() → psi::Molecule

Returns the currently active molecule object.

psi4.core.get_array_variable(arg0: str) → psi::Matrix

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

psi4.core.get_array_variables() → Dict[str, psi::Matrix]

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

psi4.core.get_atomic_point_charges() → psi::Vector

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

psi4.core.get_efp_torque() → psi::Matrix

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

psi4.core.get_environment(arg0: str) → str

Get enviromental vairable

psi4.core.get_frequencies() → psi::Vector

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

psi4.core.get_global_option(arg0: str) → 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.

psi4.core.get_global_option_list() → List[str]

Returns a list of all global options.

psi4.core.get_gradient() → psi::Matrix

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

psi4.core.get_legacy_molecule() → psi::Molecule

Returns the currently active molecule object.

psi4.core.get_local_option(arg0: str, arg1: str) → 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.

psi4.core.get_memory() → int

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

psi4.core.get_num_threads() → int

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

psi4.core.get_option(arg0: str, arg1: str) → 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 core.default value. Returns error if keyword is not recognized globally or if keyword is not recognized for the module.

psi4.core.get_output_file() → str
psi4.core.get_variable(arg0: str) → float

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

psi4.core.get_variables() → Dict[str, float]

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

psi4.core.get_writer_file_prefix(arg0: str) → str

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

psi4.core.git_version() → str

Returns the git version of this copy of Psi.

psi4.core.has_global_option_changed(arg0: str) → 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.

psi4.core.has_local_option_changed(arg0: str, arg1: str) → 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.

psi4.core.has_option_changed(arg0: str, arg1: str) → 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.

psi4.core.has_variable(arg0: str) → bool

Returns true if the PSI variable exists/is set.

psi4.core.initialize() → bool
psi4.core.legacy_wavefunction() → psi::Wavefunction

Returns the current legacy_wavefunction object from the most recent computation.

psi4.core.libfock(arg0: psi::Wavefunction) → psi::Wavefunction

Runs a CPHF calculation, using libfock.

psi4.core.mcscf(arg0: psi::Wavefunction) → psi::Wavefunction

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

psi4.core.mrcc_generate_input(arg0: psi::Wavefunction, arg1: dict) → psi4.core.PsiReturnType

Generates an input for Kallay’s MRCC code.

psi4.core.mrcc_load_densities(arg0: psi::Wavefunction, arg1: dict) → psi4.core.PsiReturnType

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

psi4.core.nuclear_dipole(arg0: psi::Molecule) → psi::Vector

docstring

psi4.core.occ(arg0: psi::Wavefunction) → psi::Wavefunction

Runs the orbital optimized CC codes.

psi4.core.opt_clean() → None

Cleans up the optimizer’s scratch files.

psi4.core.optking() → int

Runs the geometry optimization / frequency analysis code.

psi4.core.outfile_name() → str

Returns the name of the output file.

psi4.core.plugin(arg0: str, arg1: psi::Wavefunction) → psi::Wavefunction

Call the plugin of name arg0. Returns the plugin code result.

psi4.core.plugin_close(arg0: str) → None

Close the plugin of name arg0.

psi4.core.plugin_close_all() → None

Close all open plugins.

psi4.core.plugin_load(arg0: str) → int

Load the plugin of name arg0. Returns 0 if not loaded, 1 if loaded, 2 if already loaded

psi4.core.prepare_options_for_module(arg0: str) → None

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

psi4.core.print_global_options() → None

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

psi4.core.print_options() → None

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

psi4.core.print_out(arg0: str) → None

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

psi4.core.print_variables() → None

Prints all PSI variables that have been set internally.

psi4.core.psi_top_srcdir() → str

Returns the location of the source code.

psi4.core.psimrcc(arg0: psi::Wavefunction) → float

Runs the multireference coupled cluster code.

psi4.core.reopen_outfile() → None

Reopens the output file.

psi4.core.revoke_global_option_changed(arg0: str) → 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.

psi4.core.revoke_local_option_changed(arg0: str, arg1: str) → 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.

psi4.core.run_gdma(arg0: psi::Wavefunction, arg1: str) → float

Runs the GDMA code.

psi4.core.sapt(arg0: psi::Wavefunction, arg1: psi::Wavefunction, arg2: psi::Wavefunction) → float

Runs the symmetry adapted perturbation theory code.

psi4.core.scatter(arg0: psi::Molecule, arg1: float, arg2: list, arg3: list, arg4: list) → None

New Scatter function.

psi4.core.scfgrad(arg0: psi::Wavefunction) → psi::Matrix

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

psi4.core.scfhess(arg0: psi::Wavefunction) → psi::Matrix

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

psi4.core.set_active_molecule(arg0: psi::Molecule) → None

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

psi4.core.set_array_variable(arg0: str, arg1: psi::Matrix) → None

Sets a PSI variable, by name.

psi4.core.set_efp_torque(arg0: psi::Matrix) → None

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

psi4.core.set_environment(arg0: str, arg1: str) → str

Set enviromental vairable

psi4.core.set_frequencies(arg0: psi::Vector) → None

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

psi4.core.set_global_option(*args, **kwargs)

Overloaded function.

  1. set_global_option(arg0: str, arg1: list) -> bool

Sets value arg2 to array keyword arg1 for all modules.

  1. set_global_option(arg0: str, arg1: int) -> bool

Sets value arg2 to integer keyword arg1 for all modules.

  1. set_global_option(arg0: str, arg1: float) -> bool

Sets value arg2 to double keyword arg1 for all modules.

  1. set_global_option(arg0: str, arg1: str) -> bool

Sets value arg2 to string keyword arg1 for all modules.

psi4.core.set_global_option_python(arg0: str, arg1: object) → bool

Sets a global option to a Python object type.

psi4.core.set_gradient(arg0: psi::Matrix) → None

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

psi4.core.set_legacy_molecule(arg0: psi::Molecule) → None

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

psi4.core.set_legacy_wavefunction(arg0: psi::Wavefunction) → None

Returns the current legacy_wavefunction object from the most recent computation.

psi4.core.set_local_option(*args, **kwargs)

Overloaded function.

  1. set_local_option(arg0: str, arg1: str, arg2: list) -> bool

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

  1. set_local_option(arg0: str, arg1: str, arg2: int) -> bool

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

  1. set_local_option(arg0: str, arg1: str, arg2: float) -> bool

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

  1. set_local_option(arg0: str, arg1: str, arg2: str) -> bool

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

psi4.core.set_local_option_python(arg0: str, arg1: object) → None

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

psi4.core.set_memory_bytes(memory: int, quiet: bool=False) → None

Sets the memory available to Psi (in bytes).

psi4.core.set_num_threads(nthread: int, quiet: bool=False) → None

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

psi4.core.set_output_file(arg0: str, arg1: bool) → None
psi4.core.set_parent_symmetry(arg0: str) → None

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

psi4.core.set_psi_file_prefix(arg0: str) → None
psi4.core.set_variable(arg0: str, arg1: float) → None

Sets a PSI variable, by name.

psi4.core.thermo(arg0: psi::Wavefunction, arg1: psi::Vector) → float

Computes thermodynamic data.

psi4.core.tstart() → None

docstring

psi4.core.tstop() → None

docstring

psi4.core.version() → str

Returns the version ID of this copy of Psi.

Functions

DASUM((arg0: int, arg1: int, ...) docstring
DAXPY((arg0: int, arg1: int, arg2: float, ...) docstring
DCOPY((arg0: int, arg1: int, ...) docstring
DDOT((arg0: int, arg1: int, ...) docstring
DGBMV((arg0: int, arg1: str, arg2: int, ...) docstring
DGEEV((arg0: int, arg1: str, arg2: str, ...) docstring
DGEMM((arg0: int, arg1: str, arg2: str, ...) docstring
DGEMV((arg0: int, arg1: str, arg2: int, ...) docstring
DGER((arg0: int, arg1: int, arg2: int, ...) docstring
DGETRF((arg0: int, arg1: int, arg2: int, ...) docstring
DGETRI((arg0: int, arg1: int, ...) docstring
DGETRS((arg0: int, arg1: str, arg2: int, ...) docstring
DNRM2((arg0: int, arg1: int, ...) docstring
DPOTRF((arg0: int, arg1: str, arg2: int, ...) docstring
DPOTRI((arg0: int, arg1: str, arg2: int, ...) docstring
DPOTRS((arg0: int, arg1: str, arg2: int, ...) docstring
DROT((arg0: int, arg1: int, ...) docstring
DSBMV((arg0: int, arg1: str, arg2: int, ...) docstring
DSCAL((arg0: int, arg1: int, arg2: float, ...) docstring
DSWAP((arg0: int, arg1: int, ...) docstring
DSYEV((arg0: int, arg1: str, arg2: str, ...) docstring
DSYMM((arg0: int, arg1: str, arg2: str, ...) docstring
DSYMV((arg0: int, arg1: str, arg2: int, ...) docstring
DSYR((arg0: int, arg1: str, arg2: int, ...) docstring
DSYR2((arg0: int, arg1: str, arg2: int, ...) docstring
DSYR2K((arg0: int, arg1: str, arg2: str, ...) docstring
DSYRK((arg0: int, arg1: str, arg2: str, ...) docstring
DSYSV((arg0: int, arg1: str, arg2: int, ...) docstring
DTBMV((arg0: int, arg1: str, arg2: str, ...) docstring
DTBSV((arg0: int, arg1: str, arg2: str, ...) docstring
DTRMM((arg0: int, arg1: str, arg2: str, ...) docstring
DTRMV((arg0: int, arg1: str, arg2: str, ...) docstring
DTRSM((arg0: int, arg1: str, arg2: str, ...) docstring
DTRSV((arg0: int, arg1: str, arg2: str, ...) docstring
IDAMAX((arg0: int, arg1: int, ...) docstring
adc(...) Runs the ADC propagator code, for excited states.
atomic_displacements(...) Returns list of displacements generated by displacing each atom in the +/- x, y, z directions
be_quiet(() -> None) Redirects output to /dev/null.
benchmark_blas1((arg0: int, arg1: float) -> None) docstring
benchmark_blas2((arg0: int, arg1: float) -> None) docstring
benchmark_blas3((arg0: int, arg1: float, ...) docstring
benchmark_disk((arg0: int, arg1: float) -> None) docstring
benchmark_integrals((arg0: int, ...) docstring
benchmark_math((arg0: float) -> None) docstring
ccdensity((arg0: psi::Wavefunction) -> float) Runs the code to compute coupled cluster density matrices.
ccenergy(...) Runs the coupled cluster energy code.
cceom((arg0: psi::Wavefunction) -> float) Runs the equation of motion coupled cluster code, for excited states.
cchbar((arg0: psi::Wavefunction) -> None) Runs the code to generate the similarity transformed Hamiltonian.
cclambda(...) Runs the coupled cluster lambda equations code.
ccresponse((arg0: psi::Wavefunction) -> float) Runs the coupled cluster response theory code.
cctransort((arg0: psi::Wavefunction) -> None) Runs CCTRANSORT, which transforms and reorders integrals for use in the coupled cluster codes.
cctriples((arg0: psi::Wavefunction) -> float) Runs the coupled cluster (T) energy code.
clean(() -> None) Function to remove scratch files.
clean_options(() -> None) Function to reset options to clean state.
clean_variables(() -> None) Empties all PSI variables that have set internally.
close_outfile(() -> None) Closes the output file.
dcft(...) Runs the density cumulant functional theory code.
detci(...) Runs the determinant-based configuration interaction code.
dfmp2(...) Runs the DF-MP2 code.
dfocc(...) Runs the density-fitted orbital optimized CC codes.
displace_atom((arg0: psi::Matrix, arg1: int, ...) Displaces one coordinate of single atom.
dmrg(...) Runs the DMRG code.
efp_init(() -> psi4.core.EFP) Initializes the EFP library and returns an EFP object.
efp_set_options(() -> None) Set EFP options from environment options object.
fd_1_0((arg0: psi::Molecule, ...) Performs a finite difference gradient computation, from energy points.
fd_freq_0((arg0: psi::Molecule, arg1: list, ...) Performs a finite difference frequency computation, from energy points, for a given irrep.
fd_freq_1((arg0: psi::Molecule, arg1: list, ...) Performs a finite difference frequency computation, from gradients, for a given irrep.
fd_geoms_1_0(...) Gets list of displacements needed for a finite difference gradient computation, from energy points.
fd_geoms_freq_0((arg0: psi::Molecule, ...) Gets list of displacements needed for a finite difference frequency computation, from energy points, for a given irrep.
fd_geoms_freq_1((arg0: psi::Molecule, ...) Gets list of displacements needed fof a finite difference frequency computation, from gradients, for a given irrep
finalize(() -> None)
fisapt((arg0: psi::Wavefunction) -> float) Runs the functional-group intramolecular symmetry adapted perturbation theory code.
flush_outfile(() -> None) Flushes the output file.
fnocc(...) Runs the fno-ccsd(t)/qcisd(t)/mp4/cepa energy code
get_active_efp(() -> psi4.core.EFP) Returns the currently active EFP object.
get_active_molecule(() -> psi::Molecule) Returns the currently active molecule object.
get_array_variable((arg0: str) -> psi::Matrix) Returns one of the PSI variables set internally by the modules or python driver (see manual for full listing of variables available).
get_array_variables(() -> Dict[str, psi::Matrix]) Returns dictionary of the PSI variables set internally by the modules or python driver.
get_atomic_point_charges(() -> psi::Vector) Returns the most recently computed atomic point charges, as a double * object.
get_efp_torque(() -> psi::Matrix) Returns the most recently computed gradient for the EFP portion, as a Nefp by 6 Matrix object.
get_environment((arg0: str) -> str) Get enviromental vairable
get_frequencies(() -> psi::Vector) Returns the most recently computed frequencies, as a 3N-6 Vector object.
get_global_option((arg0: str) -> object) Given a string of a keyword name arg1, returns the value associated with the keyword from the global options.
get_global_option_list(() -> List[str]) Returns a list of all global options.
get_gradient(() -> psi::Matrix) Returns the most recently computed gradient, as a N by 3 Matrix object.
get_legacy_molecule(() -> psi::Molecule) Returns the currently active molecule object.
get_local_option((arg0: str, ...) 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.
get_memory(() -> int) Returns the amount of memory available to Psi (in bytes).
get_num_threads(() -> int) Returns the number of threads to use in SMP parallel computations.
get_option((arg0: str, arg1: str) -> 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 core.default value.
get_output_file(() -> str)
get_variable((arg0: str) -> float) Returns one of the PSI variables set internally by the modules or python driver (see manual for full listing of variables available).
get_variables(() -> Dict[str, float]) Returns dictionary of the PSI variables set internally by the modules or python driver.
get_writer_file_prefix((arg0: str) -> str) Returns the prefix to use for writing files for external programs.
git_version(() -> str) Returns the git version of this copy of Psi.
has_global_option_changed((arg0: str) -> bool) Returns boolean for whether the keyword arg1 has been touched in the global scope, by either user or code.
has_local_option_changed((arg0: str, ...) Returns boolean for whether the keyword arg2 has been touched in the scope of the specified module arg1, by either user or code.
has_option_changed((arg0: str, ...) Returns boolean for whether the option arg2 has been touched either locally to the specified module arg1 or globally, by either user or code.
has_variable((arg0: str) -> bool) Returns true if the PSI variable exists/is set.
initialize(() -> bool)
legacy_wavefunction(() -> psi::Wavefunction) Returns the current legacy_wavefunction object from the most recent computation.
libfock(...) Runs a CPHF calculation, using libfock.
mcscf(...) Runs the MCSCF code, (N.B.
mrcc_generate_input(...) Generates an input for Kallay’s MRCC code.
mrcc_load_densities(...) Reads in the density matrices from Kallay’s MRCC code.
nuclear_dipole(...) docstring
occ(...) Runs the orbital optimized CC codes.
opt_clean(() -> None) Cleans up the optimizer’s scratch files.
optking(() -> int) Runs the geometry optimization / frequency analysis code.
outfile_name(() -> str) Returns the name of the output file.
plugin((arg0: str, ...) Call the plugin of name arg0.
plugin_close((arg0: str) -> None) Close the plugin of name arg0.
plugin_close_all(() -> None) Close all open plugins.
plugin_load((arg0: str) -> int) Load the plugin of name arg0.
prepare_options_for_module((arg0: str) -> None) Sets the options module up to return options pertaining to the named argument (e.g.
print_global_options(() -> None) Prints the currently set global (all modules) options to the output file.
print_options(() -> None) Prints the currently set options (to the output file) for the current module.
print_out((arg0: str) -> None) Prints a string (using sprintf-like notation) to the output file.
print_variables(() -> None) Prints all PSI variables that have been set internally.
psi_top_srcdir(() -> str) Returns the location of the source code.
psimrcc((arg0: psi::Wavefunction) -> float) Runs the multireference coupled cluster code.
reopen_outfile(() -> None) Reopens the output file.
revoke_global_option_changed((arg0: str) -> None) Given a string of a keyword name arg1, sets the has_changed attribute in the global options scope to false.
revoke_local_option_changed((arg0: str, ...) 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.
run_gdma((arg0: psi::Wavefunction, ...) Runs the GDMA code.
sapt((arg0: psi::Wavefunction, ...) Runs the symmetry adapted perturbation theory code.
scatter((arg0: psi::Molecule, arg1: float, ...) New Scatter function.
scfgrad((arg0: psi::Wavefunction) -> psi::Matrix) Run scfgrad, which is a specialized DF-SCF gradient program.
scfhess((arg0: psi::Wavefunction) -> psi::Matrix) Run scfhess, which is a specialized DF-SCF hessian program.
set_active_molecule(...) Activates a previously defined (in the input) molecule, by name.
set_array_variable((arg0: str, ...) Sets a PSI variable, by name.
set_efp_torque((arg0: psi::Matrix) -> None) Assigns the global EFP gradient to the values stored in the Nefp by 6 Matrix argument.
set_environment((arg0: str, arg1: str) -> str) Set enviromental vairable
set_frequencies((arg0: psi::Vector) -> None) Assigns the global frequencies to the values stored in the 3N-6 Vector argument.
set_global_option(\*args, \*\*kwargs) Overloaded function.
set_global_option_python((arg0: str, ...) Sets a global option to a Python object type.
set_gradient((arg0: psi::Matrix) -> None) Assigns the global gradient to the values stored in the N by 3 Matrix argument.
set_legacy_molecule(...) Activates a previously defined (in the input) molecule, by name.
set_legacy_wavefunction(...) Returns the current legacy_wavefunction object from the most recent computation.
set_local_option(\*args, \*\*kwargs) Overloaded function.
set_local_option_python((arg0: str, ...) Sets an option to a Python object, but scoped only to a single module.
set_memory_bytes((memory: int, ...) Sets the memory available to Psi (in bytes).
set_num_threads((nthread: int, ...) Sets the number of threads to use in SMP parallel computations.
set_output_file((arg0: str, arg1: bool) -> None)
set_parent_symmetry((arg0: str) -> None) Sets the symmetry of the ‘parent’ (undisplaced) geometry, by Schoenflies symbol, at the beginning of a finite difference computation.
set_psi_file_prefix((arg0: str) -> None)
set_variable((arg0: str, arg1: float) -> None) Sets a PSI variable, by name.
thermo((arg0: psi::Wavefunction, ...) Computes thermodynamic data.
tstart(() -> None) docstring
tstop(() -> None) docstring
version(() -> str) Returns the version ID of this copy of Psi.

Classes

AOShellCombinationsIterator
AngularMomentumInt docstring
BSVec
BasisSet docstring
BasisSetParser docstring
BoysLocalizer docstring
CIVector docstring
CIWavefunction docstring
CUHF docstring
CdSalcList docstring
CorrelationFactor docstring
CorrelationTable docstring
CubeProperties docstring
DFChargeFitter docstring
DFSOMCSCF docstring
DFTensor docstring
Deriv docstring
DiagonalizeOrder docstring
Dimension docstring
DipoleInt docstring
DiskSOMCSCF docstring
Dispersion docstring
EFP Class interfacing with libefp
ERI docstring
ElectricFieldInt docstring
ElectrostaticInt docstring
ErfComplementERI docstring
ErfERI docstring
ExternalPotential docstring
F12 docstring
F12DoubleCommutator docstring
F12G12 docstring
F12Squared docstring
FCHKWriter docstring
FittedSlaterCorrelationFactor docstring
FittingMetric docstring
Functional docstring
Gaussian94BasisSetParser docstring
GaussianShell docstring
GaussianType docstring
GeometryUnits docstring
HF docstring
IO docstring
IOManager docstring
IntVector docstring
IntegralFactory docstring
JK docstring
KineticInt docstring
LaplaceDenominator docstring
Localizer docstring
MOWriter docstring
Matrix docstring
MatrixFactory docstring
MintsHelper docstring
MoldenWriter docstring
Molecule Class to store the elements, coordinates, fragmentation pattern, basis sets, charge, multiplicity, etc.
MultipoleInt docstring
MultipoleSymmetry docstring
NBOWriter docstring
NablaInt docstring
OEProp docstring
OneBodyAOInt docstring
OrbitalSpace docstring
OverlapInt docstring
PMLocalizer docstring
PetiteList docstring
PointGroup docstring
PotentialInt docstring
PrimitiveType docstring
Prop docstring
PseudoTrial docstring
PseudospectralInt docstring
PsiReturnType docstring
QuadrupoleInt docstring
RHF docstring
ROHF docstring
SOBasisSet docstring
SOMCSCF docstring
ShellInfo
SuperFunctional docstring
SymmetryOperation Class to provide a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.
ThreeCenterOverlapInt docstring
TracelessQuadrupoleInt docstring
TwoBodyAOInt docstring
TwoElectronInt docstring
UHF docstring
VBase docstring
Vector docstring
Vector3 Class for vectors of length three, often Cartesian coordinate vectors, and their common operations
VectorMatrix
View
Wavefunction docstring

Class Inheritance Diagram

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"BoysLocalizer" [URL="#psi4.core.BoysLocalizer",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Localizer" -> "BoysLocalizer" [arrowsize=0.5,style="setlinewidth(0.5)"]; "CIVector" [URL="#psi4.core.CIVector",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "CIWavefunction" [URL="#psi4.core.CIWavefunction",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Wavefunction" -> "CIWavefunction" [arrowsize=0.5,style="setlinewidth(0.5)"]; "CUHF" [URL="#psi4.core.CUHF",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "HF" -> "CUHF" [arrowsize=0.5,style="setlinewidth(0.5)"]; "CdSalcList" [URL="#psi4.core.CdSalcList",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "CorrelationFactor" [URL="#psi4.core.CorrelationFactor",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "CorrelationTable" [URL="#psi4.core.CorrelationTable",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "CubeProperties" [URL="#psi4.core.CubeProperties",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "DFChargeFitter" [URL="#psi4.core.DFChargeFitter",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "DFSOMCSCF" [URL="#psi4.core.DFSOMCSCF",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "SOMCSCF" -> "DFSOMCSCF" [arrowsize=0.5,style="setlinewidth(0.5)"]; "DFTensor" [URL="#psi4.core.DFTensor",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Deriv" [URL="#psi4.core.Deriv",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "DiagonalizeOrder" [URL="#psi4.core.DiagonalizeOrder",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Dimension" [URL="#psi4.core.Dimension",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "DipoleInt" [URL="#psi4.core.DipoleInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OneBodyAOInt" -> "DipoleInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "DiskSOMCSCF" [URL="#psi4.core.DiskSOMCSCF",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "SOMCSCF" -> "DiskSOMCSCF" [arrowsize=0.5,style="setlinewidth(0.5)"]; "Dispersion" [URL="#psi4.core.Dispersion",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "EFP" [URL="#psi4.core.EFP",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "ERI" [URL="#psi4.core.ERI",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "TwoBodyAOInt" -> "ERI" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ElectricFieldInt" [URL="#psi4.core.ElectricFieldInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OneBodyAOInt" -> "ElectricFieldInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ElectrostaticInt" [URL="#psi4.core.ElectrostaticInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OneBodyAOInt" -> "ElectrostaticInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ErfComplementERI" [URL="#psi4.core.ErfComplementERI",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "TwoBodyAOInt" -> "ErfComplementERI" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ErfERI" [URL="#psi4.core.ErfERI",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "TwoBodyAOInt" -> "ErfERI" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ExternalPotential" [URL="#psi4.core.ExternalPotential",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "F12" [URL="#psi4.core.F12",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "TwoBodyAOInt" -> "F12" [arrowsize=0.5,style="setlinewidth(0.5)"]; "F12DoubleCommutator" [URL="#psi4.core.F12DoubleCommutator",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "TwoBodyAOInt" -> "F12DoubleCommutator" [arrowsize=0.5,style="setlinewidth(0.5)"]; "F12G12" [URL="#psi4.core.F12G12",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "TwoBodyAOInt" -> "F12G12" [arrowsize=0.5,style="setlinewidth(0.5)"]; "F12Squared" [URL="#psi4.core.F12Squared",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "TwoBodyAOInt" -> "F12Squared" [arrowsize=0.5,style="setlinewidth(0.5)"]; "FCHKWriter" [URL="#psi4.core.FCHKWriter",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "FittedSlaterCorrelationFactor" [URL="#psi4.core.FittedSlaterCorrelationFactor",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "CorrelationFactor" -> "FittedSlaterCorrelationFactor" [arrowsize=0.5,style="setlinewidth(0.5)"]; "FittingMetric" [URL="#psi4.core.FittingMetric",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Functional" [URL="#psi4.core.Functional",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Gaussian94BasisSetParser" [URL="#psi4.core.Gaussian94BasisSetParser",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "BasisSetParser" -> "Gaussian94BasisSetParser" [arrowsize=0.5,style="setlinewidth(0.5)"]; "GaussianShell" [URL="#psi4.core.GaussianShell",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "GaussianType" [URL="#psi4.core.GaussianType",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "GeometryUnits" [URL="#psi4.core.GeometryUnits",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "HF" [URL="#psi4.core.HF",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Wavefunction" -> "HF" [arrowsize=0.5,style="setlinewidth(0.5)"]; "IO" [URL="#psi4.core.IO",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "IOManager" [URL="#psi4.core.IOManager",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "IntVector" [URL="#psi4.core.IntVector",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "IntegralFactory" [URL="#psi4.core.IntegralFactory",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "JK" [URL="#psi4.core.JK",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "KineticInt" [URL="#psi4.core.KineticInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OneBodyAOInt" -> "KineticInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "LaplaceDenominator" [URL="#psi4.core.LaplaceDenominator",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Localizer" [URL="#psi4.core.Localizer",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "MOWriter" [URL="#psi4.core.MOWriter",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Matrix" [URL="#psi4.core.Matrix",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "MatrixFactory" [URL="#psi4.core.MatrixFactory",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "MintsHelper" [URL="#psi4.core.MintsHelper",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "MoldenWriter" [URL="#psi4.core.MoldenWriter",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Molecule" [URL="#psi4.core.Molecule",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "MultipoleInt" [URL="#psi4.core.MultipoleInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OneBodyAOInt" -> "MultipoleInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "MultipoleSymmetry" [URL="#psi4.core.MultipoleSymmetry",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "NBOWriter" [URL="#psi4.core.NBOWriter",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "NablaInt" [URL="#psi4.core.NablaInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OneBodyAOInt" -> "NablaInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "OEProp" [URL="#psi4.core.OEProp",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Prop" -> "OEProp" [arrowsize=0.5,style="setlinewidth(0.5)"]; "OneBodyAOInt" [URL="#psi4.core.OneBodyAOInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OrbitalSpace" [URL="#psi4.core.OrbitalSpace",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OverlapInt" [URL="#psi4.core.OverlapInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OneBodyAOInt" -> "OverlapInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "PMLocalizer" [URL="#psi4.core.PMLocalizer",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Localizer" -> "PMLocalizer" [arrowsize=0.5,style="setlinewidth(0.5)"]; "PetiteList" [URL="#psi4.core.PetiteList",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "PointGroup" [URL="#psi4.core.PointGroup",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "PotentialInt" [URL="#psi4.core.PotentialInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OneBodyAOInt" -> "PotentialInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "PrimitiveType" [URL="#psi4.core.PrimitiveType",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Prop" [URL="#psi4.core.Prop",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "PseudoTrial" [URL="#psi4.core.PseudoTrial",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "PseudospectralInt" [URL="#psi4.core.PseudospectralInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OneBodyAOInt" -> "PseudospectralInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "PsiReturnType" [URL="#psi4.core.PsiReturnType",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "QuadrupoleInt" [URL="#psi4.core.QuadrupoleInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OneBodyAOInt" -> "QuadrupoleInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "RHF" [URL="#psi4.core.RHF",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "HF" -> "RHF" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ROHF" [URL="#psi4.core.ROHF",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "HF" -> "ROHF" [arrowsize=0.5,style="setlinewidth(0.5)"]; "SOBasisSet" [URL="#psi4.core.SOBasisSet",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "SOMCSCF" [URL="#psi4.core.SOMCSCF",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "ShellInfo" [URL="#psi4.core.ShellInfo",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "SuperFunctional" [URL="#psi4.core.SuperFunctional",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "SymmetryOperation" [URL="#psi4.core.SymmetryOperation",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "ThreeCenterOverlapInt" [URL="#psi4.core.ThreeCenterOverlapInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "TracelessQuadrupoleInt" [URL="#psi4.core.TracelessQuadrupoleInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "OneBodyAOInt" -> "TracelessQuadrupoleInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "TwoBodyAOInt" [URL="#psi4.core.TwoBodyAOInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "TwoElectronInt" [URL="#psi4.core.TwoElectronInt",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "TwoBodyAOInt" -> "TwoElectronInt" [arrowsize=0.5,style="setlinewidth(0.5)"]; "UHF" [URL="#psi4.core.UHF",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "HF" -> "UHF" [arrowsize=0.5,style="setlinewidth(0.5)"]; "VBase" [URL="#psi4.core.VBase",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Vector" [URL="#psi4.core.Vector",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Vector3" [URL="#psi4.core.Vector3",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "VectorMatrix" [URL="#psi4.core.VectorMatrix",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "View" [URL="#psi4.core.View",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; "Wavefunction" [URL="#psi4.core.Wavefunction",fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5)",target="_top"]; }

psi4.driver Package

Functions

BFS(self) Perform a breadth-first search (BFS) on the real atoms in molecule, returning an array of atom indices of fragments.
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.
compare_arrays(expected, computed, digits, label) Function to compare two numpy arrays.
compare_csx() Function to validate energies in CSX files against PSIvariables.
compare_cubes(expected, computed, label) Function to compare two cube files.
compare_integers(expected, computed, label) Function to compare two integers.
compare_matrices(expected, computed, digits, ...) Function to compare two matrices.
compare_strings(expected, computed, label) Function to compare two strings.
compare_values(expected, computed, digits, label) Function to compare two values.
compare_vectors(expected, computed, digits, ...) Function to compare two vectors.
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) Generate plugin in directory with sanitized name based upon template.
csx2endict() Grabs the CSX file as a dictionary, encodes translation of PSI variables to XML blocks, gathers all available energies from CSX file into returned dictionary.
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.
energy(name, \*\*kwargs) Function to compute the single-point electronic energy.
extract_cluster_indexing(mol[, cluster_size]) Function to returns a LIST of all subclusters of the molecule mol of real size cluster_size.
extract_clusters(mol[, ghost, cluster_size]) Function to return all subclusters of the molecule mol of real size cluster_size and all other atoms ghosted if ghost equals true, all other atoms discarded if ghost is false.
fchk(wfn, filename) Function to write wavefunction information in wfn to filename in Gaussian FCHK format.
filter_comments(string) Remove from string any Python-style comments (‘#’ to end of line).
find_approximate_string_matches(seq1, ...) Function to compute approximate string matches from a list of options.
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.
getFromDict(dataDict, mapList)
get_memory() Function to return the total memory allocation.
gradient(name, \*\*kwargs) Function complementary to :py:func:~driver.optimize().
hessian(name, \*\*kwargs) Function complementary to frequency().
join_path(prefix, \*args)
levenshtein(seq1, seq2) Function to compute the Levenshtein distance between two strings.
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.
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.
process_pubchem_command(matchobj) Function to process match of pubchem in molecule block.
prop(name, \*\*kwargs) Function to compute various properties.
property(name, \*\*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, \*\*kwargs) Function serving as helper to SCF, choosing whether to cast up or just run SCF with a standard guess.
scf_wavefunction_factory(reference, ref_wfn) Builds the correct wavefunction from the provided information
set_memory(inputval[, execute]) 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) Sets Psi4 global options from an input dictionary.
success(label) Function to print a ‘label...PASSED’ line to screen.
xml2dict([filename]) Read XML filename into nested OrderedDict-s.

Classes

CSXError(msg) Error called when CSX generation fails.
ConvergenceError(eqn_description, maxit) Error called for problems with converging and iterative method.
Dftd3Error(msg)
EmpericalDispersion(alias, dtype, \*\*kwargs)
ManagedMethodError(circs)
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()
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.
ValidationError(msg) Error called for problems with the input file.

Class Inheritance Diagram

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