PSI4 API: Linking C++ and Python

psi4.core Module

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

class psi4.core.AOShellCombinationsIterator

Bases: pybind11_builtins.pybind11_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

Returns current P index

q

Returns current Q index

r

Returns current R index

s

Returns current S index

class psi4.core.AngularMomentumInt

Bases: psi4.core.OneBodyAOInt

Computes angular momentum integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.BSVec

Bases: pybind11_builtins.pybind11_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.BasisExtents

Bases: pybind11_builtins.pybind11_object

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basis(self: psi4.core.BasisExtents) → psi4.core.BasisSet

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delta(self: psi4.core.BasisExtents) → float

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maxR(self: psi4.core.BasisExtents) → float

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set_delta(self: psi4.core.BasisExtents, arg0: float) → None

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shell_extents(self: psi4.core.BasisExtents) → psi4.core.Vector

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class psi4.core.BasisFunctions

Bases: pybind11_builtins.pybind11_object

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basis_values(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

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compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

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deriv(self: psi4.core.BasisFunctions) → int

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max_functions(self: psi4.core.BasisFunctions) → int

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max_points(self: psi4.core.BasisFunctions) → int

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set_deriv(self: psi4.core.BasisFunctions, arg0: int) → None

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class psi4.core.BasisSet

Bases: pybind11_builtins.pybind11_object

Contains basis set information

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

Given a cartesian function (AO) number what shell does it correspond to

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, i: int) → int

The atomic center for the i’th function

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

Given a function number what shell does it correspond to

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

Returns basis set per atom in CFOUR format

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

Whether this basis set object has an ECP associated with it.

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

The max number of basis functions in a shell

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

The max number of primitives in a shell

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

Molecule object

move_atom(self: psi4.core.BasisSet, arg0: int, arg1: psi4.core.Vector3) → None

Translate a given atom by a given amount. Does not affect the underlying molecule object.

n_ecp_core(*args, **kwargs)

Overloaded function.

  1. n_ecp_core(self: psi4.core.BasisSet) -> int

Returns the total number of core electrons associated with all ECPs in this basis.

  1. n_ecp_core(self: psi4.core.BasisSet, arg0: str) -> int

Returns the number of core electrons associated with any ECP on the specified atom type for this basis set.

n_frozen_core(self: psi4.core.BasisSet, arg0: str, arg1: psi4.core.Molecule) → int

Returns the number of orbital (non-ECP) frozen core electrons. For a given molecule and FREEZE_CORE, (n_ecp_core()/2 + n_frozen_core()) = constant.

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, i: int) → int

Return the number of shells on a given center

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

Prints detailed basis set info to outfile

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

Prints basis set info to outfile

shell(*args, **kwargs)

Overloaded function.

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

Return the si’th Gaussian shell

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

Return the si’th Gaussian shell on center

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

Return the function number for the first function for the i’th shell

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

Given a shell return its first basis function

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

Return the atomic center for the i’th shell

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.BlockOPoints

Bases: pybind11_builtins.pybind11_object

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functions_local_to_global(self: psi4.core.BlockOPoints) → List[int]

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npoints(self: psi4.core.BlockOPoints) → int

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print_out(self: psi4.core.BlockOPoints, out_fname: str='outfile', print: int=2) → None

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refresh(self: psi4.core.BlockOPoints) → None

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shells_local_to_global(self: psi4.core.BlockOPoints) → List[int]

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w(self: psi4.core.BlockOPoints) → psi4.core.Vector
x(self: psi4.core.BlockOPoints) → psi4.core.Vector
y(self: psi4.core.BlockOPoints) → psi4.core.Vector
z(self: psi4.core.BlockOPoints) → psi4.core.Vector
class psi4.core.BoysLocalizer

Bases: psi4.core.Localizer

Performs Boys orbital localization

L

Localized orbital coefficients

U

Orbital rotation matrix

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

Build the localization scheme

converged

Did the localization procedure converge?

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

Perform the localization procedure

class psi4.core.CIVector

Bases: pybind11_builtins.pybind11_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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static build(mol, basis=None)
c1_deep_copy(self: psi4.core.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet *basis

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.

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

returns electrostatic potentials at nuclei

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

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x,y, and z dipole field strengths.

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

Get the print level of the Wavefunction.

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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mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

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.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on 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.

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

Returns the reference wavefunction.

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.

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

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

Sets the requested external potential.

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_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

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)
c1_deep_copy(self: psi4.core.CUHF, basis: psi4.core.BasisSet) → psi4.core.CUHF

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

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.

cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

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.

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

returns electrostatic potentials at nuclei

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

Computes the final SCF energy.

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

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

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_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x,y, and z dipole field strengths.

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

Get the print level of the Wavefunction.

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.

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

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.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on 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.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

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

Returns the reference wavefunction.

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

Sets the requested external potential.

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_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

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

Sets the level of theory this wavefunction corresponds to.

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.

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

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

Returns the map of all internal variables.

class psi4.core.CdSalcList

Bases: pybind11_builtins.pybind11_object

Class for generating symmetry adapted linear combinations of Cartesian displacements

create_matrices(self: psi4.core.CdSalcList, basename: str, factory: psi4.core.MatrixFactory) → List[psi4.core.Matrix]

Return a vector of matrices with the SALC symmetries. Dimensions determined by factory.

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

Return the SALCs

matrix_irrep(self: psi4.core.CdSalcList, h: int) → psi4.core.Matrix

Return only the SALCS in irrep h

ncd(self: psi4.core.CdSalcList) → int

Return the number of cartesian displacements SALCs

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

Print the SALC to the output file

salc_name(self: psi4.core.CdSalcList, i: int) → str

Return the name of SALC #i.

class psi4.core.CorrelationFactor

Bases: pybind11_builtins.pybind11_object

docstring

set_params(self: psi4.core.CorrelationFactor, coeff: psi4.core.Vector, exponent: psi4.core.Vector) → None

Set coefficient and exponent

class psi4.core.CorrelationTable

Bases: pybind11_builtins.pybind11_object

Provides a correlation table between two point groups

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

Returns the degenercy of the irrep

group(*args, **kwargs)

Overloaded function.

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

Returns higher order point group

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

Returns the higher order point group

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

Returns the number of irreps in high order group

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

Returns the number of irreps in the low order group that an irrep from the high order group can be reduced to.

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

Returns the degeneracy of the subgroup irrep

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

Returns lower order pointgroup

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

Returns number of irreps in subgroup

class psi4.core.CubeProperties

Bases: pybind11_builtins.pybind11_object

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

class psi4.core.DFEP2Wavefunction

Bases: psi4.core.Wavefunction

A density-fitted second-order Electron Propagator Wavefunction.

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)
c1_deep_copy(self: psi4.core.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet *basis

compute(self: psi4.core.DFEP2Wavefunction, arg0: List[List[int]]) → List[List[Tuple[float, float]]]

Computes the density-fitted EP2 energy for the input orbitals

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.

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

returns electrostatic potentials at nuclei

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

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x,y, and z dipole field strengths.

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

Get the print level of the Wavefunction.

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.

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

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.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on 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.

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

Returns the reference wavefunction.

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

Sets the requested external potential.

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_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.

class psi4.core.DFHelper

Bases: pybind11_builtins.pybind11_object

docstring

add_space(self: psi4.core.DFHelper, arg0: str, arg1: psi4.core.Matrix) → None
add_transformation(self: psi4.core.DFHelper, name: str, key1: str, key2: str, order: str='Qpq') → None
clear_all(self: psi4.core.DFHelper) → None
clear_spaces(self: psi4.core.DFHelper) → None
get_AO_core(self: psi4.core.DFHelper) → bool
get_AO_size(self: psi4.core.DFHelper) → int
get_MO_core(self: psi4.core.DFHelper) → bool
get_memory(self: psi4.core.DFHelper) → int
get_method(self: psi4.core.DFHelper) → str
get_schwarz_cutoff(self: psi4.core.DFHelper) → float
get_space_size(self: psi4.core.DFHelper, arg0: str) → int
get_tensor(*args, **kwargs)

Overloaded function.

  1. get_tensor(self: psi4.core.DFHelper, arg0: str) -> psi4.core.Matrix
  2. get_tensor(self: psi4.core.DFHelper, arg0: str, arg1: List[int], arg2: List[int], arg3: List[int]) -> psi4.core.Matrix
get_tensor_shape(self: psi4.core.DFHelper, arg0: str) → Tuple[int, int, int]
get_tensor_size(self: psi4.core.DFHelper, arg0: str) → int
hold_met(self: psi4.core.DFHelper, arg0: bool) → None
initialize(self: psi4.core.DFHelper) → None
print_header(self: psi4.core.DFHelper) → None
set_AO_core(self: psi4.core.DFHelper, arg0: bool) → None
set_MO_core(self: psi4.core.DFHelper, arg0: bool) → None
set_memory(self: psi4.core.DFHelper, arg0: int) → None
set_method(self: psi4.core.DFHelper, arg0: str) → None
set_nthreads(self: psi4.core.DFHelper, arg0: int) → None
set_schwarz_cutoff(self: psi4.core.DFHelper, arg0: float) → None
transform(self: psi4.core.DFHelper) → None
transpose(self: psi4.core.DFHelper, arg0: str, arg1: Tuple[int, int, int]) → None
class psi4.core.DFSOMCSCF

Bases: psi4.core.SOMCSCF

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.DFTGrid

Bases: psi4.core.MolecularGrid

docstring

blocks(self: psi4.core.MolecularGrid) → List[psi4.core.BlockOPoints]

Returns a list of blocks.

build(*args, **kwargs)

Overloaded function.

  1. build(arg0: psi4.core.Molecule, arg1: psi4.core.BasisSet) -> psi4.core.DFTGrid
  2. build(arg0: psi4.core.Molecule, arg1: psi4.core.BasisSet, arg2: Dict[str, int], arg3: Dict[str, str]) -> psi4.core.DFTGrid
max_functions(self: psi4.core.MolecularGrid) → int

Returns the maximum number of functions in a block.

max_points(self: psi4.core.MolecularGrid) → int

Returns the maximum number of points in a block.

npoints(self: psi4.core.MolecularGrid) → int

Returns the number of grid points.

orientation(self: psi4.core.MolecularGrid) → psi4.core.Matrix

Returns the orientation of the grid.

print(self: psi4.core.MolecularGrid, arg0: str, arg1: int) → None

Prints grid information.

class psi4.core.DFTensor

Bases: pybind11_builtins.pybind11_object

docstring

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

doctsring

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

doctsring

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

doctsring

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

doctsring

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

doctsring

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

doctsring

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

doctsring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

class psi4.core.Deriv

Bases: pybind11_builtins.pybind11_object

Computes gradients of wavefunctions

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

Compute the gradient

set_deriv_density_backtransformed(self: psi4.core.Deriv, val: bool=False) → None

Is the deriv_density already backtransformed? Default is False

set_ignore_reference(self: psi4.core.Deriv, val: bool=False) → None

Ignore reference contributions to the gradient? Default is False

set_tpdm_presorted(self: psi4.core.Deriv, val: bool=False) → None

Is the TPDM already presorted? Default is False

class psi4.core.DiagonalizeOrder

Bases: pybind11_builtins.pybind11_object

Defines ordering of eigenvalues after diagonalization

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

Bases: pybind11_builtins.pybind11_object

Initializes and defines Dimension Objects

fill(self: psi4.core.Dimension, val: int) → None

Fill all elements with given value

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

max(*args, **kwargs)

Overloaded function.

  1. max(self: psi4.core.Dimension) -> int

Gets the maximum value from the dimension object

  1. max(self: psi4.core.Dimension) -> int

Return the maximum element

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

Print out the dimension object to the output file

sum(*args, **kwargs)

Overloaded function.

  1. sum(self: psi4.core.Dimension) -> int

Gets the sum of the values in the dimension object

  1. sum(self: psi4.core.Dimension) -> int

Return the sum of constituent dimensions

to_tuple()

Converts a core.Dimension object to a tuple.

zero(*args, **kwargs)

Overloaded function.

  1. zero(self: psi4.core.Dimension) -> None

Zeros all values in the dimension object

  1. zero(self: psi4.core.Dimension) -> None

Zero all elements

class psi4.core.DipoleInt

Bases: psi4.core.OneBodyAOInt

Computes dipole integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.DiskSOMCSCF

Bases: psi4.core.SOMCSCF

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.Dispersion

Bases: pybind11_builtins.pybind11_object

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

d(self: psi4.core.Dispersion) → float

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

class psi4.core.EFP

Bases: pybind11_builtins.pybind11_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

Computes normal two electron reuplsion integrals

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

Compute ERIs between 4 shells

class psi4.core.ElectricFieldInt

Bases: psi4.core.OneBodyAOInt

Computes electric field integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.ElectrostaticInt

Bases: psi4.core.OneBodyAOInt

Computes electrostatic integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.ErfComplementERI

Bases: psi4.core.TwoBodyAOInt

Computes ERF complement electron repulsion integrals

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

Compute ERIs between 4 shells

class psi4.core.ErfERI

Bases: psi4.core.TwoBodyAOInt

Computes ERF electron repulsion integrals

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

Compute ERIs between 4 shells

class psi4.core.ExternalPotential

Bases: pybind11_builtins.pybind11_object

Stores external potential field, computes external potential matrix

addBasis(self: psi4.core.ExternalPotential, basis: psi4.core.BasisSet, coefs: psi4.core.Vector) → None

Add a basis of S auxiliary functions iwth Df coefficients

addCharge(self: psi4.core.ExternalPotential, Z: float, x: float, y: float, z: float) → None

Add a charge Z at (x,y,z)

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

Reset the field to zero (eliminates all entries)

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

Compute the external potential matrix in the given basis set

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

Print python print helper to the outfile

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

Sets the name

class psi4.core.F12

Bases: psi4.core.TwoBodyAOInt

Computes F12 electron repulsion integrals

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

Compute ERIs between 4 shells

class psi4.core.F12DoubleCommutator

Bases: psi4.core.TwoBodyAOInt

Computes F12 Double Commutator electron repulsion integrals

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

Compute ERIs between 4 shells

class psi4.core.F12G12

Bases: psi4.core.TwoBodyAOInt

Computes F12G12 electron repulsion integrals

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

Compute ERIs between 4 shells

class psi4.core.F12Squared

Bases: psi4.core.TwoBodyAOInt

Computes F12 Squared electron repulsion integrals

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

Compute ERIs between 4 shells

class psi4.core.FCHKWriter

Bases: pybind11_builtins.pybind11_object

Extracts information from a wavefunction object, and writes it to an FCHK file

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

Write wavefunction information to file

class psi4.core.FDDS_Dispersion

Bases: pybind11_builtins.pybind11_object

docstring

aux_overlap(self: psi4.core.FDDS_Dispersion) → psi4.core.Matrix

Obtains the FDDS aux_overlap.

form_unc_amplitude(self: psi4.core.FDDS_Dispersion, arg0: str, arg1: float) → psi4.core.Matrix

Forms the uncoupled amplitudes for either monomer.

metric(self: psi4.core.FDDS_Dispersion) → psi4.core.Matrix

Obtains the FDDS metric.

metric_inv(self: psi4.core.FDDS_Dispersion) → psi4.core.Matrix

Obtains the FDDS metric_inv.

project_densities(self: psi4.core.FDDS_Dispersion, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

Projects a density from the primary AO to auxiliary AO space.

class psi4.core.FISAPT

Bases: pybind11_builtins.pybind11_object

A Fragment-SAPT Wavefunction

compute_energy(self: psi4.core.FISAPT) → None

Computes the FSAPT energy.

disp(self: psi4.core.FISAPT, arg0: Dict[str, psi4.core.Matrix], arg1: Dict[str, psi4.core.Vector], arg2: bool) → None

Computes the MP2-based DispE20 and Exch-DispE20 energy.

scalars(self: psi4.core.FISAPT) → Dict[str, float]

Return the interally computed scalars.

class psi4.core.FittedSlaterCorrelationFactor

Bases: psi4.core.CorrelationFactor

docstring

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

Set coefficient and exponent

class psi4.core.FittingMetric

Bases: pybind11_builtins.pybind11_object

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

class psi4.core.FragmentType

Bases: pybind11_builtins.pybind11_object

Fragment activation status

Absent = FragmentType.Absent
Ghost = FragmentType.Ghost
Real = FragmentType.Real
class psi4.core.Functional

Bases: pybind11_builtins.pybind11_object

docstring

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

docstring

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

docstring

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

docstring

compute_functional(self: psi4.core.Functional, arg0: Dict[str, psi4.core.Vector], arg1: Dict[str, psi4.core.Vector], arg2: int, arg3: int) → None

docstring

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

docstring

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

docstring

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

docstring

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

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

docstring

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

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

docstring

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

docstring

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

docstring

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

docstring

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.GaussianShell

Bases: pybind11_builtins.pybind11_object

Class containing information about basis functions

AMCHAR

The upper-case character symbol for the angular momentum of the given contraction

am

The angular momentum of the given contraction

amchar

The character symbol for the angular momentum of the given contraction

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

Return coefficient of the pi’th primitive

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

Return ERD normalized coefficient of pi’th primitive

exp(self: psi4.core.GaussianShell, prim: 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

Returns true if the contraction is Cartesian

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

Returns true if the contraction is pure, i.e. a spherical harmonic basis function

ncartesian

Total number of basis functions if this shell was Cartesian

ncenter

Returns atom number this shell is on

nfunction

Total number of basis functions

nprimitive

The number of primitive gaussians

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

Return unnormalized coefficient of the pi’th primitive

class psi4.core.GaussianType

Bases: pybind11_builtins.pybind11_object

0 if Cartesian, 1 if Pure

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

Bases: pybind11_builtins.pybind11_object

The units used to define the geometry

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

Bases: psi4.core.Wavefunction

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

static build(mol, basis=None)
c1_deep_copy(self: psi4.core.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet *basis

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.

cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

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.

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

returns electrostatic potentials at nuclei

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

Computes the final SCF energy.

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

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

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_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x,y, and z dipole field strengths.

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

Get the print level of the Wavefunction.

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.

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

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.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on 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.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

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

Returns the reference wavefunction.

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

Sets the requested external potential.

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_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

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

Sets the level of theory this wavefunction corresponds to.

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.

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

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

docstring

class psi4.core.IO

Bases: pybind11_builtins.pybind11_object

docstring

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

Change file number from ns1 to ns2

close(self: psi4.core.IO, unit: int, keep: int) → None

Close unit. If keep == 0, will remove the file, else keep it

get_default_namespace() → str

Get the default namespace (for PREFIX.NAMESPACE.UNIT file numbering)

getpid(self: psi4.core.IO) → str

Lookup process id

open(self: psi4.core.IO, unit: int, status: int) → None

Open unit. Status can be PSIO_OPEN_OLD (if existing file is to be opened) or PSIO_OPEN_NEW if new file should be open

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

Return 1 if unit is open

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

Sync up the object to the file on disk by closing and opening the file, if necessary

set_default_namespace(ns: str) → None

Set the current namespace (for PREFIX.NAMESPACE.UNIT file numbering)

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

Set process id

shared_object() → psi4.core.IO

Return the global shared object

state(self: psi4.core.IO) → int

Return 1 if PSIO library is activated

tocclean(self: psi4.core.IO, unit: int, key: str) → None

Delete all TOC entries after the given key. If a blank key is given, the entire TOC will be wiped

tocentry_exists(self: psi4.core.IO, arg0: int, arg1: str) → bool

Checks the TOC to see if a particular keyword exists there or not

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

Print the table of contents for the given unit

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

Write the table of contents for passed file number

class psi4.core.IOManager

Bases: pybind11_builtins.pybind11_object

PSIOManager is a class designed to be used as a static object to track all PSIO operations in a given PSI4 computation

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

Clean from disk-mirrored image after crash. NOT to be called during regular computation.

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

Return the default path

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

Get the path for a specific file number

mark_file_for_retention(self: psi4.core.IOManager, full_path: str, retain: bool) → None

Mark a file to be retained after a psiclean operation, ie for use in a later computation

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

Print the current status of PSI4 files

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

Execute the psiclean protocol, deleting all recorded files, except those currently marked for retention

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

Set the default path for files to be stored

set_specific_path(self: psi4.core.IOManager, fileno: int, path: str) → None

Set the path for specific file numbers

set_specific_retention(self: psi4.core.IOManager, fileno: int, retain: bool) → None

Set the specific file number to be retained

shared_object() → psi4.core.IOManager

The one and (should be) only instance of PSIOManager for a PSI4 instance

write_scratch_file(self: psi4.core.IOManager, full_path: str, text: str) → None

Write a string to a temporary file. The scratch file is opened and closed by this function.

class psi4.core.IntVector

Bases: pybind11_builtins.pybind11_object

Class handling vectors with integer values

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

Returns the number of dimensions per irrep h

get(self: psi4.core.IntVector, h: int, m: int) → int

Returns a single element value located at m in irrep h

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

Returns the number of irreps

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

Prints the vector to the output file

set(self: psi4.core.IntVector, h: int, m: int, val: int) → None

Sets a single element value located at m in irrep h

class psi4.core.IntegralFactory

Bases: pybind11_builtins.pybind11_object

Computes integrals

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

Returns a OneBodyInt that computes the AO angular momentum integral

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

Returns a OneBodyInt that computes the AO dipole integrals

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

Returns a OneBodyInt that computes the AO kinetic integrals

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

Returns a OneBodyInt that computes arbitrary-order AO multipole integrals

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

Returns a OneBodyInt that computes the AO nabla integral

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

Returns a OneBodyInt that computes the AO overlap integrals

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

Returns a OneBodyInt that computes the AO nuclear attraction integral

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

Returns a OneBodyInt that computes the AO pseudospectral grid integrals

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

Returns a OneBodyInt that computes AO the quadrupole integral

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

Returns a OneBodyInt that computes the traceless AO quadrupole integral

electric_field(self: psi4.core.IntegralFactory, arg0: int) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the electric field

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

Returns a OneBodyInt that computes the point electrostatic potential

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

Returns an erf complement ERI integral object (omega integral)

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

Returns and erf ERI integral object (omega integral)

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

Returns an ERI integral object

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

Returns an F12 integral object

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

Returns an F12 double commutator integral object

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

Returns an F12 squared integral object

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

Returns an F12G12 integral object

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

Returns a OneBodyInt that computes the 3 center overlap integral

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

Returns an ERI iterator object, only coded for standard ERIs

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

Returns a OneBodyInt that computes the SO angular momentum integral

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

Returns a OneBodyInt that computes the SO dipole integrals

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

Returns a OneBodyInt that computes the SO kinetic integrals

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

Returns a OneBodyInt that computes arbitrary-order SO multipole integrals

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

Returns a OneBodyInt that computes the SO nabla integral

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

Returns a OneBodyInt that computes the SO overlap integrals

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

Returns a OneBodyInt that computes the SO nuclear attraction integral

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

Returns a OneBodyInt that computes the SO pseudospectral grid integrals

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

Returns a OneBodyInt that computes SO the quadrupole integral

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

Returns a OneBodyInt that computes the traceless SO quadrupole integral

class psi4.core.IntegralTransform

Bases: pybind11_builtins.pybind11_object

IntegralTransform transforms one- and two-electron integrals within general spaces

DPD_ID(*args, **kwargs)

Overloaded function.

  1. DPD_ID(self: psi4.core.IntegralTransform, c: str) -> int

docstring

  1. DPD_ID(self: psi4.core.IntegralTransform, str: str) -> int

docstring

  1. DPD_ID(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, spin: psi4.core.IntegralTransform.SpinType, pack: bool) -> int

docstring

class FrozenOrbitals

Bases: pybind11_builtins.pybind11_object

None = FrozenOrbitals.None
OccAndVir = FrozenOrbitals.OccAndVir
OccOnly = FrozenOrbitals.OccOnly
VirOnly = FrozenOrbitals.VirOnly
class HalfTrans

Bases: pybind11_builtins.pybind11_object

MakeAndKeep = HalfTrans.MakeAndKeep
MakeAndNuke = HalfTrans.MakeAndNuke
ReadAndKeep = HalfTrans.ReadAndKeep
ReadAndNuke = HalfTrans.ReadAndNuke
class MOOrdering

Bases: pybind11_builtins.pybind11_object

PitzerOrder = MOOrdering.PitzerOrder
QTOrder = MOOrdering.QTOrder
class OutputType

Bases: pybind11_builtins.pybind11_object

DPDOnly = OutputType.DPDOnly
IWLAndDPD = OutputType.IWLAndDPD
IWLOnly = OutputType.IWLOnly
class SpinType

Bases: pybind11_builtins.pybind11_object

Alpha = SpinType.Alpha
Beta = SpinType.Beta
class TransformationType

Bases: pybind11_builtins.pybind11_object

Restricted = TransformationType.Restricted
SemiCanonical = TransformationType.SemiCanonical
Unrestricted = TransformationType.Unrestricted
alpha_corr_to_pitzer(self: psi4.core.IntegralTransform) → int
backtransform_density(self: psi4.core.IntegralTransform) → None
backtransform_tpdm_restricted(self: psi4.core.IntegralTransform) → None
backtransform_tpdm_unrestricted(self: psi4.core.IntegralTransform) → None
beta_corr_to_pitzer(self: psi4.core.IntegralTransform) → int
compute_fock_like_matrices(self: psi4.core.IntegralTransform, Hcore: psi4.core.Matrix, Cmats: List[psi4.core.Matrix]) → List[psi4.core.Matrix]
generate_oei(self: psi4.core.IntegralTransform) → None

docstring

get_dpd_id(self: psi4.core.IntegralTransform) → int
get_frozen_core_energy(self: psi4.core.IntegralTransform) → float
get_keep_dpd_so_ints(self: psi4.core.IntegralTransform) → bool
get_keep_ht_ints(self: psi4.core.IntegralTransform) → bool
get_keep_iwl_so_ints(self: psi4.core.IntegralTransform) → bool
get_memory(self: psi4.core.IntegralTransform) → int
get_print(self: psi4.core.IntegralTransform) → int
get_psio(self: psi4.core.IntegralTransform) → psi4.core.IO
get_tei_already_presorted(self: psi4.core.IntegralTransform) → bool
initialize(self: psi4.core.IntegralTransform) → None

Initialize an IntegralTransform

nirrep(self: psi4.core.IntegralTransform) → int
presort_so_tei(self: psi4.core.IntegralTransform) → None

docstring

print_dpd_lookup(self: psi4.core.IntegralTransform) → None
reset_so_int(self: psi4.core.IntegralTransform) → None
set_aa_int_name(self: psi4.core.IntegralTransform, arg0: str) → None
set_ab_int_name(self: psi4.core.IntegralTransform, arg0: str) → None
set_bb_int_name(self: psi4.core.IntegralTransform, arg0: str) → None
set_dpd_id(self: psi4.core.IntegralTransform, arg0: int) → None
set_dpd_int_file(self: psi4.core.IntegralTransform, arg0: int) → None
set_keep_dpd_so_ints(self: psi4.core.IntegralTransform, arg0: bool) → None
set_keep_ht_ints(self: psi4.core.IntegralTransform, arg0: bool) → None
set_keep_iwl_so_ints(self: psi4.core.IntegralTransform, arg0: bool) → None
set_memory(self: psi4.core.IntegralTransform, arg0: int) → None
set_orbitals(self: psi4.core.IntegralTransform, arg0: psi4.core.Matrix) → None
set_print(self: psi4.core.IntegralTransform, arg0: int) → None
set_psio(self: psi4.core.IntegralTransform, arg0: psi4.core.IO) → None
set_so_tei_file(self: psi4.core.IntegralTransform, arg0: int) → None
set_tei_already_presorted(self: psi4.core.IntegralTransform, arg0: bool) → None
set_tpdm_already_presorted(self: psi4.core.IntegralTransform, arg0: bool) → None
set_write_dpd_so_tpdm(self: psi4.core.IntegralTransform, arg0: bool) → None
transform_oei(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, labels: List[str[4]]) → None

Transform one-electron integrals

transform_tei(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, s3: psi4.core.MOSpace, s4: psi4.core.MOSpace, half_trans: psi4.core.IntegralTransform.HalfTrans=HalfTrans.MakeAndNuke) → None

Transform two-electron integrals

transform_tei_first_half(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace) → None

First half-transform two-electron integrals

transform_tei_second_half(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, s3: psi4.core.MOSpace, s4: psi4.core.MOSpace) → None

Second half-transform two-electron integrals

update_orbitals(self: psi4.core.IntegralTransform) → None

docstring

class psi4.core.JK

Bases: pybind11_builtins.pybind11_object

docstring

C_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
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]
basisset(self: psi4.core.JK) → psi4.core.BasisSet
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) – 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.
  • jk_type (str, optional) – 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

docstring

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

Computes kinetic integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.LaplaceDenominator

Bases: pybind11_builtins.pybind11_object

docstring

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

docstring

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

docstring

class psi4.core.LibXCFunctional

Bases: psi4.core.Functional

docstring

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

docstring

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

docstring

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

docstring

compute_functional(self: psi4.core.Functional, arg0: Dict[str, psi4.core.Vector], arg1: Dict[str, psi4.core.Vector], arg2: int, arg3: int) → None

docstring

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

docstring

get_mix_data(self: psi4.core.LibXCFunctional) → List[Tuple[str, int, float]]

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

query_libxc(self: psi4.core.LibXCFunctional, arg0: str) → Dict[str, float]

query libxc regarding functional parameters.

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

set_tweak(self: psi4.core.LibXCFunctional, arg0: List[float]) → None

docstring

class psi4.core.Localizer

Bases: pybind11_builtins.pybind11_object

Class containing orbital localization procedures

L

Localized orbital coefficients

U

Orbital rotation matrix

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

Build the localization scheme

converged

Did the localization procedure converge?

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

Perform the localization procedure

class psi4.core.MOSpace

Bases: pybind11_builtins.pybind11_object

Defines orbital spaces in which to transform integrals

aIndex(self: psi4.core.MOSpace) → List[int]

Get the alpha orbital indexing array

aOrbs(self: psi4.core.MOSpace) → List[int]

Get the alpha orbitals

all() → psi4.core.MOSpace
bIndex(self: psi4.core.MOSpace) → List[int]

Get the beta orbital indexing array

bOrbs(self: psi4.core.MOSpace) → List[int]

Get the beta orbitals

dum() → psi4.core.MOSpace
fzc() → psi4.core.MOSpace
fzv() → psi4.core.MOSpace
label(self: psi4.core.MOSpace) → str

Get the unique identifier for this space

nil() → psi4.core.MOSpace
occ() → psi4.core.MOSpace
vir() → psi4.core.MOSpace
class psi4.core.MOWriter

Bases: pybind11_builtins.pybind11_object

Writes the MOs

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

Write the MOs

class psi4.core.Matrix

Bases: pybind11_builtins.pybind11_object

Class for creating and manipulating matrices

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

Returns the absolute maximum value

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

Multiplies two arguments and adds the result to this matrix

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

Adds a matrix to this matrix

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

Expands the row dimension by one, and then orthogonalizes vector v against the current rows before setting the new row to the orthogonalized copy of v

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

Apply matrix of denominators to this matrix

array_interface(self: psi4.core.Matrix) → list
axpy(self: psi4.core.Matrix, a: float, X: psi4.core.Matrix) → None

Add to this matrix another matrix scaled by a

back_transform(*args, **kwargs)

Overloaded function.

  1. back_transform(self: psi4.core.Matrix, transformer: psi4.core.Matrix) -> None

Backtransform this with transformer

  1. back_transform(self: psi4.core.Matrix, a: psi4.core.Matrix, transformer: psi4.core.Matrix) -> None

Backtransform A with transformer

chain_dot(**kwargs)

Chains dot products together from a series of Psi4 Matrix classes.

By default there is no transposes, an optional vector of booleans can be passed in.

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

Computes the Cholesky factorization of a real symmetric positive definite matrix

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

Creates exact copy of the matrix and returns it

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

Returns the columns per irrep array

cols(self: psi4.core.Matrix, h: int=0) → int

Returns the columns in irrep h

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

Returns a copy of the matrix

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

Copy the lower triangle to the upper triangle

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

Copy the upper triangle to the lower triangle

diagonalize(self: psi4.core.Matrix, eigvectors: psi4.core.Matrix, eigvalues: psi4.core.Vector, order: psi4.core.DiagonalizeOrder=DiagonalizeOrder.Ascending) → None

Diagonalizes this matrix, space for the eigvectors and eigvalues must be created by caller. Only for symmetric matrices.

doublet(A: psi4.core.Matrix, B: psi4.core.Matrix, transA: bool=False, transB: bool=False) → psi4.core.Matrix

Returns the multiplication of two matrices A and B, with options to transpose each beforehand

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.core.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_list(x)
classmethod from_serial(json_data)

Converts serialized data to the correct Psi4 data type

gemm(self: psi4.core.Matrix, transa: bool, transb: bool, alpha: float, a: psi4.core.Matrix, b: psi4.core.Matrix, beta: float) → None

Generalized matrix multiplication argument transa Transpose the left matrix? argument transb Transpose the right matrix? argument alpha Prefactor for the matrix multiplication argument A Left matrix argument B Right matrix argument beta Prefactor for the resulting matrix

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

Computes the inverse of any nonsingular matrix using LU factorization

get(*args, **kwargs)

Overloaded function.

  1. get(self: psi4.core.Matrix, h: int, m: int, n: int) -> float

Returns a single element of a matrix in subblock h, row m, col n

  1. get(self: psi4.core.Matrix, m: int, n: int) -> float

Returns a single element of a matrix, row m, col n

get_block(self: psi4.core.Matrix, rows: psi4.core.Slice, cols: psi4.core.Slice) → psi4.core.Matrix

Get a matrix block

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

Average off-diagonal element in-place

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

Sets the matrix to the identity

invert(self: psi4.core.Matrix) → None

Computes the inverse of a real symmetric positive definite matrix

load(*args, **kwargs)

Overloaded function.

  1. load(self: psi4.core.Matrix, filename: str) -> None

Loads a block matrix from an ASCII file (see tests/mints3 for format)

  1. load(self: psi4.core.Matrix, psio: psi4.core.IO, fileno: int, tocentry: str, nso: int) -> bool

Load a matrix from a PSIO object from fileno with tocentry of size nso

  1. load(self: psi4.core.Matrix, psio: psi4.core.IO, fileno: int, savetype: psi4.core.SaveType=SaveType.LowerTriangle) -> None

Load a matrix from a PSIO object from fileno and with toc position of the name of the matrix

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

Loads a matrix from an ASCII file in MPQC format

name

The name of the Matrix. Used in printing.

nirrep(self: psi4.core.Matrix) → int

Returns the number of irreps

np

View without only one irrep

classmethod np_read(filename, prefix='')

Reads the data from a NumPy compress file.

np_write(filename=None, prefix='')

Writes the irreped matrix to a NumPy zipped file.

Can return the packed data for saving many matrices into the same file.

nph

View with irreps.

partial_cholesky_factorize(self: psi4.core.Matrix, delta: float=0.0, throw_if_negative: bool=False) → psi4.core.Matrix

Computes the fully pivoted partial Cholesky factorization of a real symmetric positive semidefinite matrix, to numerical precision delta

power(self: psi4.core.Matrix, alpha: float, cutoff: float=1e-12) → psi4.core.Dimension

Takes the matrix to the alpha power with precision cutoff

print_atom_vector(self: psi4.core.Matrix, RMRoutfile: str='outfile') → None

Print the matrix with atom labels, assuming it is an natom X 3 tensor

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

Prints the matrix to the output file

pseudoinverse(self: psi4.core.Matrix, condition: float, nremoved: int) → psi4.core.Matrix

Computes the matrix which is the conditioned pseudoinverse of this matrix

remove_symmetry(self: psi4.core.Matrix, a: psi4.core.Matrix, transformer: psi4.core.Matrix) → None

Remove symmetry from a matrix A with PetiteList::sotoao()

rms(self: psi4.core.Matrix) → float

Returns the rms of this matrix

rotate_columns(self: psi4.core.Matrix, h: int, i: int, j: int, theta: float) → None

Rotates columns i and j in irrep h by angle theta

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

Returns the rows per irrep array

rows(self: psi4.core.Matrix, h: int=0) → int

Returns the rows in irrep h

save(self: psi4.core.Matrix, filename: str, append: bool=True, saveLowerTriangle: bool=True, saveSubBlocks: bool=False) → None

Saves the matrix in ASCII format to filename, as symmetry blocks or full matrix

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

Scales the matrix by the floating point value a

scale_column(self: psi4.core.Matrix, h: int, n: int, a: float) → None

Scales column n of irrep h by a

scale_row(self: psi4.core.Matrix, h: int, m: int, a: float) → None

Scales row m of irrep h by a

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

Calls the libqt schmidt function

set(*args, **kwargs)

Overloaded function.

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

Sets every element of a matrix to val

  1. set(self: psi4.core.Matrix, m: int, n: int, val: float) -> None

Sets a single element of a matrix to val at row m, col n

  1. set(self: psi4.core.Matrix, h: int, m: int, n: int, val: float) -> None

Sets a single element of a matrix, subblock h, row m, col n, with value val

set_block(self: psi4.core.Matrix, rows: psi4.core.Slice, cols: psi4.core.Slice, block: psi4.core.Matrix) → None

Set a matrix block

shape

Shape of the Psi4 data object

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

Substract a matrix from this matrix

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

Returns the sum of the squares of this matrix

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

Symmetrizes a gradient-like matrix (N,3) using information from a given molecule

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

Returns the overall symmetry of the matrix

to_array(copy=True, dense=False)

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

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

ndarray or list of ndarray

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()

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

trace(self: psi4.core.Matrix) → float

Returns the trace of the matrix

transform(*args, **kwargs)

Overloaded function.

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

Transform this matrix with transformer

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

Transform A with transformer

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

Creates a new matrix that is the transpose of this matrix

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

Transpose the matrix in-place

triplet(A: psi4.core.Matrix, B: psi4.core.Matrix, C: psi4.core.Matrix, transA: bool=False, transB: bool=False, transC: bool=False) → psi4.core.Matrix

Returns the multiplication of three matrics A, B, and C, with options to transpose each beforehand

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

Returns the vector dot product of this with rhs

zero(self: psi4.core.Matrix) → None

Zero all elements of the matrix

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

Zero the diagonal of the matrix

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

Zero the lower triangle

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

Zero the upper triangle

class psi4.core.MatrixFactory

Bases: pybind11_builtins.pybind11_object

Creates Matrix objects

create_matrix(*args, **kwargs)

Overloaded function.

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

Returns a new matrix object with default dimensions

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

Returns a new Matrix object named name with default dimensions

class psi4.core.MintsHelper

Bases: pybind11_builtins.pybind11_object

Computes integrals

ao_3coverlap(*args, **kwargs)

Overloaded function.

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

3 Center overlap integrals

  1. ao_3coverlap(self: psi4.core.MintsHelper, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet) -> psi4.core.Matrix

3 Center overalp integrals

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

Vector AO angular momentum integrals

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

Vector AO dipole integrals

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

AO dkh integrals

ao_ecp(*args, **kwargs)

Overloaded function.

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

AO basis effective core potential integrals.

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

AO basis effective core potential integrals.

ao_efp_multipole_potential(self: psi4.core.MintsHelper, origin: List[float]=[0.0, 0.0, 0.0], deriv: int=0) → List[psi4.core.Matrix]

Vector AO EFP multipole integrals

ao_erf_eri(self: psi4.core.MintsHelper, omega: float, factory: psi4.core.IntegralFactory=None) → psi4.core.Matrix

AO ERF integrals

ao_eri(*args, **kwargs)

Overloaded function.

  1. ao_eri(self: psi4.core.MintsHelper, factory: psi4.core.IntegralFactory=None) -> psi4.core.Matrix

AO ERI integrals

  1. ao_eri(self: psi4.core.MintsHelper, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO ERI integrals

ao_eri_shell(self: psi4.core.MintsHelper, M: int, N: int, P: int, Q: int) → psi4.core.Matrix

AO ERI Shell

ao_f12(*args, **kwargs)

Overloaded function.

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

AO F12 integrals

  1. ao_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 integrals

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

AO F12 double commutator integrals

ao_f12_scaled(*args, **kwargs)

Overloaded function.

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

AO F12 intgerals

  1. ao_f12_scaled(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 intgerals

ao_f12_squared(*args, **kwargs)

Overloaded function.

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

AO F12 squared integrals

  1. ao_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 squared integrals

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

AO F12G12 integrals

ao_kinetic(*args, **kwargs)

Overloaded function.

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

AO basis kinetic integrals

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

AO mixed basis kinetic integrals

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

Vector AO nabla integrals

ao_oei_deriv1(self: psi4.core.MintsHelper, arg0: str, arg1: int) → List[psi4.core.Matrix]

Gradient of AO basis OEI integrals: returns (3 * natoms) matrices

ao_oei_deriv2(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: int) → List[psi4.core.Matrix]

Hessian of AO basis OEI integrals: returns (3 * natoms)^2 matrices

ao_overlap(*args, **kwargs)

Overloaded function.

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

AO basis overlap integrals

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

AO mixed basis overlap integrals

ao_potential(*args, **kwargs)

Overloaded function.

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

AO potential integrals

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

AO mixed basis potential integrals

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

AO pvp integrals

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

Vector AO quadrupole integrals

ao_tei_deriv1(self: psi4.core.MintsHelper, atom: int, omega: float=0.0, factory: psi4.core.IntegralFactory=None) → List[psi4.core.Matrix]

Gradient of AO basis TEI integrals: returns (3 * natoms) matrices

ao_tei_deriv2(self: psi4.core.MintsHelper, arg0: int, arg1: int) → List[psi4.core.Matrix]

Hessian of AO basis TEI integrals: returns (3 * natoms)^2 matrices

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

Vector AO traceless quadrupole integrals

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

Returns the basis set being used

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

Returns a CdSalcList object

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

First nuclear derivative T + V + Perturb integrals

electric_field(self: psi4.core.MintsHelper, origin: List[float]=[0.0, 0.0, 0.0], deriv: int=0) → List[psi4.core.Matrix]

Vector electric field integrals

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

Returns the Matrix factory being used

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

Integral factory being used

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

Molecular integrals

integrals_erf(self: psi4.core.MintsHelper, w: float=-1.0) → None

ERF integrals

integrals_erfc(self: psi4.core.MintsHelper, w: float=-1.0) → None

ERFC integrals

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

First nuclear derivative kinetic integrals

mo_erf_eri(self: psi4.core.MintsHelper, omega: float, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO ERFC Omega Integrals

mo_eri(self: psi4.core.MintsHelper, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO ERI Integrals. Pass appropriate MO coefficients

mo_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO F12 Integrals

mo_f12_double_commutator(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO F12 double commutator integrals

mo_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO F12 squared integrals

mo_f12g12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO F12G12 integrals

mo_oei_deriv1(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix) → List[psi4.core.Matrix]

Gradient of MO basis OEI integrals: returns (3 * natoms) matrices

mo_oei_deriv2(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: int, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → List[psi4.core.Matrix]

Hessian of MO basis OEI integrals: returns (3 * natoms)^2 matrices

mo_spin_eri(self: psi4.core.MintsHelper, C1: psi4.core.Matrix, C2: psi4.core.Matrix) → psi4.core.Matrix

Symmetric MO Spin ERI Integrals

mo_tei_deriv1(self: psi4.core.MintsHelper, arg0: int, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → List[psi4.core.Matrix]

Gradient of MO basis TEI integrals: returns (3 * natoms) matrices

mo_tei_deriv2(self: psi4.core.MintsHelper, arg0: int, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix, arg5: psi4.core.Matrix) → List[psi4.core.Matrix]

Hessian of MO basis TEI integrals: returns (3 * natoms)^2 matrices

mo_transform(self: psi4.core.MintsHelper, Iso: psi4.core.Matrix, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

N^5 ao to mo transfrom, in memory

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

Returns the number of basis functions

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

Standard one-electron integrals

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

First nuclear derivative overlap integrals

perturb_grad(*args, **kwargs)

Overloaded function.

  1. perturb_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) -> psi4.core.Matrix

First nuclear derivative perturb integrals

  1. perturb_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix, arg1: float, arg2: float, arg3: float) -> psi4.core.Matrix

First nuclear derivative perturb integrals

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

Returns petite list, which transforms AO basis functions to SO’s

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

Returns petite list which transforms AO basis functions to SO’s, setting argument to true is for Cartesian basis, false is for Spherical Harmonic basis

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

play function

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

First nuclear derivative potential integrals

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

Sets the print level

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

Sets the relativistic basis set

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

Vector SO angular momentum integrals

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

Vector SO dipole integrals

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

SO dkh integrals

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

SO basis effective core potential integrals.

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

SO basis kinetic integrals

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

Vector SO nabla integrals

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

SO basis overlap integrals

so_potential(self: psi4.core.MintsHelper, include_perturbations: bool=True) → psi4.core.Matrix

SO basis potential integrals

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

Vector SO quadrupole integrals

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

Vector SO traceless quadrupole integrals

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

Returns the SO basis set being used

class psi4.core.MoldenWriter

Bases: pybind11_builtins.pybind11_object

Writes wavefunction information in molden format

write(self: psi4.core.MoldenWriter, filename: str, Ca: psi4.core.Matrix, Cb: psi4.core.Matrix, Ea: psi4.core.Vector, Eb: psi4.core.Vector, OccA: psi4.core.Vector, OccB: psi4.core.Vector, dovirtual: bool) → None

Writes wavefunction information in molden format

class psi4.core.MolecularGrid

Bases: pybind11_builtins.pybind11_object

docstring

blocks(self: psi4.core.MolecularGrid) → List[psi4.core.BlockOPoints]

Returns a list of blocks.

max_functions(self: psi4.core.MolecularGrid) → int

Returns the maximum number of functions in a block.

max_points(self: psi4.core.MolecularGrid) → int

Returns the maximum number of points in a block.

npoints(self: psi4.core.MolecularGrid) → int

Returns the number of grid points.

orientation(self: psi4.core.MolecularGrid) → psi4.core.Matrix

Returns the orientation of the grid.

print(self: psi4.core.MolecularGrid, arg0: str, arg1: int) → None

Prints grid information.

class psi4.core.Molecule

Bases: pybind11_builtins.pybind11_object

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

B787(ref_mol, do_plot=False, verbose=1, atoms_map=False, run_resorting=False, mols_align=False, run_to_completion=False, uno_cutoff=0.001, run_mirror=False)

Finds shift, rotation, and atom reordering of concern_mol that best aligns with ref_mol.

Wraps qcdb.align.B787() for qcdb.Molecule or psi4.core.Molecule. Employs the Kabsch, Hungarian, and Uno algorithms to exhaustively locate the best alignment for non-oriented, non-ordered structures.

Parameters:
  • concern_mol (qcdb.Molecule or psi4.core.Molecule) – Molecule of concern, to be shifted, rotated, and reordered into best coincidence with ref_mol.
  • ref_mol (qcdb.Molecule or psi4.core.Molecule) – Molecule to match.
  • atoms_map (bool, optional) – Whether atom1 of ref_mol corresponds to atom1 of concern_mol, etc. If true, specifying True can save much time.
  • mols_align (bool, optional) – Whether ref_mol and concern_mol have identical geometries by eye (barring orientation or atom mapping) and expected final RMSD = 0. If True, procedure is truncated when RMSD condition met, saving time.
  • do_plot (bool, optional) – Pops up a mpl plot showing before, after, and ref geometries.
  • run_to_completion (bool, optional) – Run reorderings to completion (past RMSD = 0) even if unnecessary because mols_align=True. Used to test worst-case timings.
  • run_resorting (bool, optional) – Run the resorting machinery even if unnecessary because atoms_map=True.
  • uno_cutoff (float, optional) – TODO
  • run_mirror (bool, optional) – Run alternate geometries potentially allowing best match to ref_mol from mirror image of concern_mol. Only run if system confirmed to be nonsuperimposable upon mirror reflection.
Returns:

First item is RMSD [A] between ref_mol and the optimally aligned geometry computed. Second item is a AlignmentMill namedtuple with fields (shift, rotation, atommap, mirror) that prescribe the transformation from concern_mol and the optimally aligned geometry. Third item is a crude charge-, multiplicity-, fragment-less Molecule at optimally aligned (and atom-ordered) geometry. Return type determined by concern_mol type.
Return type:

float, tuple, qcdb.Molecule or psi4.core.Molecule
BFS(seed_atoms=None, bond_threshold=1.2, return_arrays=False, return_molecules=False, return_molecule=False)

Detect fragments among real atoms through a breadth-first search (BFS) algorithm.

Parameters:
  • self (qcdb.Molecule or psi4.core.Molecule) –
  • seed_atoms (list, optional) – List of lists of atoms (0-indexed) belonging to independent fragments. Useful to prompt algorithm or to define intramolecular fragments through border atoms. Example: [[1, 0], [2]]
  • bond_threshold (float, optional) – Factor beyond average of covalent radii to determine bond cutoff.
  • return_arrays (bool, optional) – If True, also return fragments as list of arrays.
  • return_molecules (bool, optional) – If True, also return fragments as list of Molecules.
  • return_molecule (bool, optional) – If True, also return one big Molecule with fragmentation encoded.
Returns:

  • bfs_map (list of lists) – Array of atom indices (0-indexed) of detected fragments.
  • bfs_arrays (tuple of lists of ndarray, optional) – geom, mass, elem info per-fragment. Only provided if return_arrays is True.
  • bfs_molecules (list of qcdb.Molecule or psi4.core.Molecule, optional) – List of molecules, each built from one fragment. Center and orientation of fragments is fixed so orientation info from self is not lost. Loses chgmult and ghost/dummy info from self and contains default chgmult. Only provided if return_molecules is True. Returned are of same type as self.
  • bfs_molecule (qcdb.Molecule or psi4.core.Molecule, optional) – Single molecule with same number of real atoms as self with atoms reordered into adjacent fragments and fragment markers inserted. Loses ghost/dummy info from self; keeps total charge but not total mult. Only provided if return_molecule is True. Returned is of same type as self.

Notes

Relies upon van der Waals radii and so faulty for close (especially
hydrogen-bonded) fragments. See seed_atoms.

Any existing fragmentation info/chgmult encoded in self is lost.

Original code from Michael S. Marshall, linear-scaling algorithm from Trent M. Parker, revamped by Lori A. Burns

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: float, arg1: float, arg2: float, arg3: float, arg4: str, arg5: float, arg6: float, arg7: str, arg8: 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

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

Gets the label of the orbital basis set on a given atom.

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

com_fixed(self: psi4.core.Molecule) → bool

Get whether or not COM is fixed

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

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

Returns Matrix of interatom distances

extract_subsets(*args, **kwargs)

Overloaded function.

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

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

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

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

Nuclear charge of atom arg1 (0-indexed including dummies)

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()

classmethod from_arrays(geom=None, elea=None, elez=None, elem=None, mass=None, real=None, elbl=None, name=None, units='Angstrom', input_units_to_au=None, fix_com=None, fix_orientation=None, fix_symmetry=None, fragment_separators=None, fragment_charges=None, fragment_multiplicities=None, molecular_charge=None, molecular_multiplicity=None, missing_enabled_return='error', tooclose=0.1, zero_ghost_fragments=False, nonphysical=False, mtol=0.001, verbose=1, return_dict=False)

Construct Molecule from unvalidated arrays and variables.

Light wrapper around from_arrays() that is a full-featured constructor to dictionary representa- tion of Molecule. This follows one step further to return Molecule instance.

:param See from_arrays().:

Returns:
Return type:psi4.core.Molecule
from_dict(arg0: dict) → psi4.core.Molecule

Returns a new Molecule constructed from python dictionary. In progress: name and capabilities should not be relied upon

classmethod from_schema(molschema, return_dict=False, verbose=1)

Construct Molecule from non-Psi4 schema.

Light wrapper around from_arrays().

Parameters:
  • molschema (dict) – Dictionary form of Molecule following known schema.
  • return_dict (bool, optional) – Additionally return Molecule dictionary intermediate.
  • verbose (int, optional) – Amount of printing.
Returns:

  • mol (psi4.core.Molecule)
  • molrec (dict, optional) – Dictionary representation of instance. Only provided if return_dict is True.
classmethod from_string(molstr, dtype=None, name=None, fix_com=None, fix_orientation=None, fix_symmetry=None, return_dict=False, enable_qm=True, enable_efp=True, missing_enabled_return_qm='none', missing_enabled_return_efp='none', verbose=1)
fx(self: psi4.core.Molecule, arg0: int) → float

x position of atom arg1 (0-indexed including dummies in Bohr)

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

y position of atom arg1 (0-indexed including dummies in Bohr)

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

z position of atom arg1 (0-indexed including dummies in Bohr)

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

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

get_fragment_charges(self: psi4.core.Molecule) → List[int]

Gets the charge of each fragment

get_fragment_multiplicities(self: psi4.core.Molecule) → List[int]

Gets the multiplicity of each fragment

get_fragment_types(self: psi4.core.Molecule) → List[str]

Returns a list describing how to handle each fragment {Real, Ghost, Absent}

get_fragments(self: psi4.core.Molecule) → List[Tuple[int, int]]

Returns list of pairs of atom ranges defining each fragment from parent molecule(fragments[frag_ind] = <Afirst,Alast+1>)

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

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

Returns intertial tensor

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

Returns unit conversion to [a0] for geometry

irrep_labels(self: psi4.core.Molecule) → List[str]

Returns Irreducible Representation symmetry labels

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, atom: int) → float

Returns mass of atom (0-indexed)

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

Mass number (A) of atom if known, else -1

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)

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

Number of real and dummy atoms

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_dipole(*args, **kwargs)

Overloaded function.

  1. nuclear_dipole(self: psi4.core.Molecule, arg0: psi4.core.Vector3) -> psi4.core.Vector3

Gets the nuclear contribution to the dipole, withe respect to a specified origin

  1. nuclear_dipole(self: psi4.core.Molecule) -> psi4.core.Vector3

Gets the nuclear contribution to the dipole, withe respect to the origin

nuclear_repulsion_energy(self: psi4.core.Molecule, dipole_field: List[float[3]]=[0.0, 0.0, 0.0]) → float

Computes nuclear repulsion energy

nuclear_repulsion_energy_deriv1(self: psi4.core.Molecule, arg0: List[float[3]]) → psi4.core.Matrix

Returns first derivative of nuclear repulsion energy as a matrix (natom, 3)

nuclear_repulsion_energy_deriv2(self: psi4.core.Molecule) → psi4.core.Matrix

Returns second derivative of nuclear repulsion energy as a matrix (natom X 3, natom X 3)

orientation_fixed(self: psi4.core.Molecule) → bool

Get whether or not orientation is fixed

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

Returns the current point group object

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

Print the bond angle geometrical parameters

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

Prints the molecule in Cartesians in input units adding fragment separators

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

Print the interatomic distance geometrical parameters

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 to output file

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

Prints the molecule in Cartesians in Angstroms to output file

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

Prints the molecule in Cartesians in Bohr to output file

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

Print the out-of-plane angle geometrical parameters to output file

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) → psi4.core.Vector

Prints the rotational constants of the molecule

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

Returns number of unique orientations of the rigid molecule that only interchange identical atoms

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

Returns rotor type, e.g. ‘RT_ATOM’ or ‘RT_SYMMETRIC_TOP’

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

Compute dispersion correction using Grimme’s DFTD3 executable.

Function to call Grimme’s dftd3 program to compute the -D correction of level dashlvl using parameters for the functional func. dashparam can supply a full set of dispersion parameters in the absence of func or individual overrides in the presence of func.

The DFTD3 executable must be independently compiled and found in PATH or PSIPATH.

Parameters:
  • mol (qcdb.Molecule or psi4.core.Molecule or str) – Molecule on which to run dispersion calculation. Both qcdb and psi4.core Molecule classes have been extended by this method, so either allowed. Alternately, a string that can be instantiated into a qcdb.Molecule.
  • func (str or None) – Density functional (Psi4, not Turbomole, names) for which to load parameters from dashcoeff[dashlvl][func]. This is not passed to DFTD3 and thus may be a dummy or None. Any or all parameters initialized can be overwritten via dashparam.
  • dashlvl ({'d2p4', 'd2gr', 'd3zero', 'd3bj', 'd3mzero', d3mbj', 'd', 'd2', 'd3', 'd3m'}) – Flavor of a posteriori dispersion correction for which to load parameters and call procedure in DFTD3. Must be a keys in dashcoeff dict (or a key in dashalias that resolves to one).
  • dashparam (dict, optional) – Dictionary of the same keys as dashcoeff[dashlvl] used to override any or all values initialized by dashcoeff[dashlvl][func].
  • dertype ({None, 0, 'none', 'energy', 1, 'first', 'gradient'}, optional) – Maximum derivative level at which to run DFTD3. For large mol, energy-only calculations can be significantly more efficient. Also controls return values, see below.
  • verbose (bool, optional) – When True, additionally include DFTD3 output in output.
Returns:

  • energy (float, optional) – When dertype is 0, energy [Eh].
  • gradient (list of lists of floats or psi4.core.Matrix, optional) – When dertype is 1, (nat, 3) gradient [Eh/a0].
  • (energy, gradient) (float and list of lists of floats or psi4.core.Matrix, optional) – When dertype is unspecified, both energy [Eh] and (nat, 3) gradient [Eh/a0].

Notes

research site: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3 Psi4 mode: When psi4 the python module is importable at import qcdb

time, Psi4 mode is activated, with the following alterations: * output goes to output file * gradient returned as psi4.core.Matrix, not list o’lists * scratch is written to randomly named subdirectory of psi scratch * psivar “DISPERSION CORRECTION ENERGY” is set * verbose triggered when PRINT keywork of SCF module >=3
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

scramble(do_shift=True, do_rotate=True, do_resort=True, deflection=1.0, do_mirror=False, do_plot=False, run_to_completion=False, run_resorting=False, verbose=1)

Tester for B787 by shifting, rotating, and atom shuffling ref_mol and checking that the aligner returns the opposite transformation.

Parameters:
  • ref_mol (qcdb.Molecule or psi4.core.Molecule) – Molecule to perturb.
  • do_shift (bool or array-like, optional) – Whether to generate a random atom shift on interval [-3, 3) in each dimension (True) or leave at current origin. To shift by a specified vector, supply a 3-element list.
  • do_rotate (bool or array-like, optional) – Whether to generate a random 3D rotation according to algorithm of Arvo. To rotate by a specified matrix, supply a 9-element list of lists.
  • do_resort (bool or array-like, optional) – Whether to shuffle atoms (True) or leave 1st atom 1st, etc. (False). To specify shuffle, supply a nat-element list of indices.
  • deflection (float, optional) – If do_rotate, how random a rotation: 0.0 is no change, 0.1 is small perturbation, 1.0 is completely random.
  • do_mirror (bool, optional) – Whether to construct the mirror image structure by inverting y-axis.
  • do_plot (bool, optional) – Pops up a mpl plot showing before, after, and ref geometries.
  • run_to_completion (bool, optional) – By construction, scrambled systems are fully alignable (final RMSD=0). Even so, True turns off the mechanism to stop when RMSD reaches zero and instead proceed to worst possible time.
  • run_resorting (bool, optional) – Even if atoms not shuffled, test the resorting machinery.
  • verbose (int, optional) – Print level.
Returns:
Return type:

None
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[int]) → 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[int]) → None

Sets the specified list arg2 of fragments to be Ghost

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

Sets unit conversion to [a0] for geometry

set_mass(self: psi4.core.Molecule, atom: int, mass: float) → None

Sets mass of atom (0-indexed) to mass

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

Set the nuclear charge of the given atom to the value provided.

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

Sets the molecular point group to the point group object arg2

set_units(self: psi4.core.Molecule, arg0: psi4.core.GeometryUnits) → None

Sets units (Angstrom or Bohr) used to define the geometry

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.

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

Returns the symmetry specified in the input

to_arrays()

Exports coordinate info into NumPy arrays.

Returns:
  • geom, mass, elem, elez, uniq (ndarray, ndarray, ndarray, ndarray, ndarray) – (nat, 3) geometry [a0]. (nat,) mass [u]. (nat,) element symbol. (nat,) atomic number. (nat,) hash of element symbol and mass. Note that coordinate, orientation, and element information is preserved but fragmentation, chgmult, and dummy/ghost is lost.
  • Usage
  • —–
  • geom, mass, elem, elez, uniq = molinstance.to_arrays()
to_dict(force_c1=False, force_units=False, np_out=True)

Serializes instance into Molecule dictionary.

to_schema(dtype, units='Angstrom', return_type='json')

Serializes instance into JSON or YAML according to schema dtype.

to_string(dtype, units='Angstrom', atom_format=None, ghost_format=None, width=17, prec=12)

Format a string representation of QM molecule.

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

Translates molecule by arg2

units(self: psi4.core.Molecule) → str

Returns units used to define the geometry, i.e. ‘Angstrom’ or ‘Bohr’

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

Computes arbitrary-order multipole integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.MultipoleSymmetry

Bases: pybind11_builtins.pybind11_object

docstring

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

docstring

class psi4.core.NBOWriter

Bases: pybind11_builtins.pybind11_object

The Natural Bond Orbital Writer

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

Write the natural bond orbitals to a file

class psi4.core.NablaInt

Bases: psi4.core.OneBodyAOInt

Computes nabla integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.OEProp

Bases: psi4.core.Prop

docstring

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

docstring

clear(self: psi4.core.OEProp) → None

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

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

docstring

valid_methods = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES', 'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MAYER_INDICES', 'MO_EXTENTS', 'GRID_FIELD', 'GRID_ESP', 'ESP_AT_NUCLEI', 'NO_OCCUPATIONS']
class psi4.core.OneBodyAOInt

Bases: pybind11_builtins.pybind11_object

Basis class for all one-electron integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.Options

Bases: pybind11_builtins.pybind11_object

docstring

add_array(self: psi4.core.Options, arg0: str) → None

add array option

add_bool(self: psi4.core.Options, arg0: str, arg1: bool) → None

add bool option

add_int(self: psi4.core.Options, arg0: str, arg1: int) → None

add int option

add_str(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

add string option

add_str_i(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

add string option

get_bool(self: psi4.core.Options, arg0: str) → bool

get boolean option

get_current_module(self: psi4.core.Options) → str

gets current module

get_double(self: psi4.core.Options, arg0: str) → float

get double option

get_int(self: psi4.core.Options, arg0: str) → int

get integer option

get_int_vector(self: psi4.core.Options, arg0: str) → List[int]

get int vector option

get_str(*args, **kwargs)

Overloaded function.

  1. get_str(self: psi4.core.Options, arg0: str) -> str

get string option

  1. get_str(self: psi4.core.Options, arg0: str) -> str

get string option

read_globals(self: psi4.core.Options) → bool

expert

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

set array option

set_bool(self: psi4.core.Options, arg0: str, arg1: str, arg2: bool) → None

set bool option

set_current_module(self: psi4.core.Options, arg0: str) → None

sets arg0 (all CAPS) as current module

set_double(self: psi4.core.Options, arg0: str, arg1: str, arg2: float) → None

set double option

set_int(self: psi4.core.Options, arg0: str, arg1: str, arg2: int) → None

set int option

set_read_globals(self: psi4.core.Options, arg0: bool) → None

expert

set_str(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

set string option

set_str_i(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

set string option

validate_options(self: psi4.core.Options) → None

validate options for arg0 module

class psi4.core.OrbitalSpace

Bases: pybind11_builtins.pybind11_object

Contains information about the orbitals

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

MO coefficient matrix, AO->MO or SO->MO transformation matrix

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

The AO basis set used to create C

build_cabs_space(orb_space: psi4.core.OrbitalSpace, ri_space: psi4.core.OrbitalSpace, linear_tol: float) → psi4.core.OrbitalSpace

Given two spaces, it projects out one space from the other and returns the new spaces The first argument (orb_space) is the space to project out. The returned space will be orthogonal to this The second argument (ri_space) is the space that is being projected on. The returned space = this space - orb_space The third argument is the tolerance for linear dependencies

build_ri_space(molecule: psi::Molecule, obs_key: str, aux_key: str, lindep_tol: float) → psi4.core.OrbitalSpace

Given two basis sets, it merges the basis sets and then constructs an orthogonalized space with the same span. Linearly dependent orbitals are thrown out. The first argument, molecule, is the molecule to construct the basis for The second argument, obs_key, is the option keyword for orbital basis set ‘BASIS’ The third argument, aux_key, is the option keyword for auxiliery basis set ‘DF_BASIS_MP2’ The fourth argument, lindep_tol, is the tolerance for linear dependencies

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

MO dimensions

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

Corresponding eigenvalues of the C matrix

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

Unique identifier

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

The integral factory used to create C

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

Name of the orbital space

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

Returns number of irreps

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

Print information about the orbital space to the output file

class psi4.core.OverlapInt

Bases: psi4.core.OneBodyAOInt

Computes overlap integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.PMLocalizer

Bases: psi4.core.Localizer

Performs Pipek-Mezey orbital localization

L

Localized orbital coefficients

U

Orbital rotation matrix

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

Build the localization scheme

converged

Did the localization procedure converge?

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

Perform the localization procedure

class psi4.core.PetiteList

Bases: pybind11_builtins.pybind11_object

Handles symmetry transformations

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

Return the AO->SO coefficient matrix

print(self: psi4.core.PetiteList, arg0: str) → None

Print to outfile

sotoao(self: psi4.core.PetiteList) → psi4.core.Matrix

Return the SO->AO coefficient matrix

class psi4.core.PointFunctions

Bases: psi4.core.BasisFunctions

docstring

ansatz(self: psi4.core.PointFunctions) → int

docstring

basis_values(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

docstring

compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

docstring

compute_points(self: psi4.core.PointFunctions, arg0: psi::BlockOPoints) → None

docstring

deriv(self: psi4.core.BasisFunctions) → int

docstring

max_functions(self: psi4.core.BasisFunctions) → int

docstring

max_points(self: psi4.core.BasisFunctions) → int

docstring

orbital_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Matrix]

docstring

point_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Vector]

docstring

print_out(self: psi4.core.PointFunctions, out_fname: str='outfile', print: int=2) → None

docstring

set_ansatz(self: psi4.core.PointFunctions, arg0: int) → None

docstring

set_deriv(self: psi4.core.BasisFunctions, arg0: int) → None

docstring

set_pointers(*args, **kwargs)

Overloaded function.

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

docstring

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

docstring

class psi4.core.PointGroup

Bases: pybind11_builtins.pybind11_object

Contains information about the point group

symbol(self: psi4.core.PointGroup) → str

Returns Schoenflies symbol for point group

class psi4.core.PotentialInt

Bases: psi4.core.OneBodyAOInt

Computes potential integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.PrimitiveType

Bases: pybind11_builtins.pybind11_object

May be Normalized or Unnormalized

Normalized = PrimitiveType.Normalized
Unnormalized = PrimitiveType.Unnormalized
class psi4.core.Prop

Bases: pybind11_builtins.pybind11_object

docstring

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

docstring

class psi4.core.PseudospectralInt

Bases: psi4.core.OneBodyAOInt

Computes pseudospectral integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.PsiReturnType

Bases: pybind11_builtins.pybind11_object

docstring

Balk = PsiReturnType.Balk
EndLoop = PsiReturnType.EndLoop
Failure = PsiReturnType.Failure
Success = PsiReturnType.Success
class psi4.core.QuadrupoleInt

Bases: psi4.core.OneBodyAOInt

Computes quadrupole integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.RHF

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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static build(mol, basis=None)
c1_deep_copy(self: psi4.core.RHF, basis: psi4.core.BasisSet) → psi4.core.RHF

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

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.

cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

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.

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

returns electrostatic potentials at nuclei

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

Computes the final SCF energy.

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

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

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_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x,y, and z dipole field strengths.

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

Get the print level of the Wavefunction.

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.

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

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.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on 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.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

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

Returns the reference wavefunction.

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

Sets the requested external potential.

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_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

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

Sets the level of theory this wavefunction corresponds to.

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.

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

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

Returns the map of all internal variables.

class psi4.core.RKSFunctions

Bases: psi4.core.PointFunctions

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ansatz(self: psi4.core.PointFunctions) → int

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basis_values(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

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compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

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compute_points(self: psi4.core.PointFunctions, arg0: psi::BlockOPoints) → None

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deriv(self: psi4.core.BasisFunctions) → int

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max_functions(self: psi4.core.BasisFunctions) → int

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max_points(self: psi4.core.BasisFunctions) → int

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orbital_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Matrix]

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point_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Vector]

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print_out(self: psi4.core.PointFunctions, out_fname: str='outfile', print: int=2) → None

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set_ansatz(self: psi4.core.PointFunctions, arg0: int) → None

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set_deriv(self: psi4.core.BasisFunctions, arg0: int) → None

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set_pointers(*args, **kwargs)

Overloaded function.

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

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

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class psi4.core.ROHF

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

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

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static build(mol, basis=None)
c1_deep_copy(self: psi4.core.ROHF, basis: psi4.core.BasisSet) → psi4.core.ROHF

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

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.

cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

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.

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

returns electrostatic potentials at nuclei

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

Computes the final SCF energy.

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

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

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_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x,y, and z dipole field strengths.

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

Get the print level of the Wavefunction.

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

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moFb(self: psi4.core.ROHF) → psi4.core.Matrix

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moFeff(self: psi4.core.ROHF) → psi4.core.Matrix

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mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

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.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on 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.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

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

Returns the reference wavefunction.

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

Sets the requested external potential.

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_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

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

Sets the level of theory this wavefunction corresponds to.

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.

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

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

Returns the map of all internal variables.

class psi4.core.SADGuess

Bases: pybind11_builtins.pybind11_object

docstring

Ca(self: psi4.core.SADGuess) → psi4.core.Matrix
Cb(self: psi4.core.SADGuess) → psi4.core.Matrix
Da(self: psi4.core.SADGuess) → psi4.core.Matrix
Db(self: psi4.core.SADGuess) → psi4.core.Matrix
build_SAD(arg0: psi4.core.BasisSet, arg1: List[psi4.core.BasisSet], arg2: int, arg3: int) → psi4.core.SADGuess
compute_guess(self: psi4.core.SADGuess) → None
set_atomic_fit_bases(self: psi4.core.SADGuess, arg0: List[psi4.core.BasisSet]) → None
set_debug(self: psi4.core.SADGuess, arg0: int) → None
set_print(self: psi4.core.SADGuess, arg0: int) → None
class psi4.core.SOBasisSet

Bases: pybind11_builtins.pybind11_object

An SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.

petite_list(self: psi4.core.SOBasisSet) → psi4.core.PetiteList

Return the PetiteList object used in creating this SO basis

class psi4.core.SOMCSCF

Bases: pybind11_builtins.pybind11_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.SaveType

Bases: pybind11_builtins.pybind11_object

The layout of the matrix for saving

Full = SaveType.Full
LowerTriangle = SaveType.LowerTriangle
SubBlocks = SaveType.SubBlocks
class psi4.core.ShellInfo

Bases: pybind11_builtins.pybind11_object

class psi4.core.Slice

Bases: pybind11_builtins.pybind11_object

Slicing for Matrix and Vector objects

begin(self: psi4.core.Slice) → psi4.core.Dimension

Get the first element of this slice

end(self: psi4.core.Slice) → psi4.core.Dimension

Get the past-the-end element of this slice

class psi4.core.SuperFunctional

Bases: pybind11_builtins.pybind11_object

docstring

XC_build(arg0: str, arg1: bool) → psi4.core.SuperFunctional

Builds a SuperFunctional from a XC string.

add_c_functional(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

Add a correlation Functional.

add_x_functional(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

Add a exchange Functional.

allocate(self: psi4.core.SuperFunctional) → None

Allocates the vectors, should be called after ansatz or npoint changes.

ansatz(self: psi4.core.SuperFunctional) → int

SuperFunctional rung.

blank() → psi4.core.SuperFunctional

Initialize a blank SuperFunctional.

c_alpha(self: psi4.core.SuperFunctional) → float

Amount of MP2 correlation.

c_functional(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

Returns the desired C Functional.

c_functionals(self: psi4.core.SuperFunctional) → List[psi::Functional]

Returns all C Functionals.

c_omega(self: psi4.core.SuperFunctional) → float

Range-seperated correlation parameter.

c_os_alpha(self: psi4.core.SuperFunctional) → float

Amount of SS MP2 correlation.

c_ss_alpha(self: psi4.core.SuperFunctional) → float

Amount of OS MP2 correlation.

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

SuperFunctional citation.

compute_functional(self: psi4.core.SuperFunctional, arg0: Dict[str, psi4.core.Vector], arg1: int) → Dict[str, psi4.core.Vector]

Computes the SuperFunctional.

deriv(self: psi4.core.SuperFunctional) → int

Maximum derivative to compute.

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

The description of the SuperFunctional

grac_alpha(self: psi4.core.SuperFunctional) → float

GRAC Alpha.

grac_beta(self: psi4.core.SuperFunctional) → float

GRAC Beta.

grac_shift(self: psi4.core.SuperFunctional) → float

Shift of the bulk potenital.

is_c_hybrid(self: psi4.core.SuperFunctional) → bool

Requires MP2 correlation?

is_c_lrc(self: psi4.core.SuperFunctional) → bool

Contains range-seperated correlation?

is_c_scs_hybrid(self: psi4.core.SuperFunctional) → bool

Requires SCS-MP2 correlation?

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

Is this a GGA?

is_libxc_func(self: psi4.core.SuperFunctional) → bool

A full SuperFunctional definition from LibXC.

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

Is this a MGGA?

is_x_hybrid(self: psi4.core.SuperFunctional) → bool

Requires exact exchange?

is_x_lrc(self: psi4.core.SuperFunctional) → bool

Contains range-seperated exchange?

max_points(self: psi4.core.SuperFunctional) → int

Maximum number of grid points per block.

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

The name of the SuperFunctional.

needs_grac(self: psi4.core.SuperFunctional) → bool

Does this functional need GRAC.

needs_vv10(self: psi4.core.SuperFunctional) → bool

Does this functional need VV10 dispersion.

needs_xc(self: psi4.core.SuperFunctional) → bool

Does this functional need XC quantities.

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

Prints all SuperFunctional information.

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

Prints out functional details.

set_c_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the amount of MP2 correlation.

set_c_omega(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the range-seperation correlation parameter.

set_c_os_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the amount of OS MP2 correlation.

set_c_ss_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the amount of SS MP2 correlation.

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

Sets the SuperFunctional citation.

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

Sets the derivative level.

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

Sets the SuperFunctional description.

set_grac_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the GRAC alpha parameter.

set_grac_beta(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the GRAC beta parameter.

set_grac_shift(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the GRAC bulk shift value.

set_lock(self: psi4.core.SuperFunctional, arg0: bool) → None

Locks the functional to prevent changes.

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

Sets the maximum number of points.

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

Sets the SuperFunctional name.

set_vv10_b(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the VV10 b parameter.

set_vv10_c(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the VV10 c parameter.

set_x_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the amount of exact global HF exchange.

set_x_beta(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the amount of exact HF exchange at long range.

set_x_omega(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the range-seperation exchange parameter.

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

Quick testing capabilities.

value(self: psi4.core.SuperFunctional, arg0: str) → psi4.core.Vector

Returns a given internal value.

values(self: psi4.core.SuperFunctional) → Dict[str, psi4.core.Vector]

Return all internal values.

vv10_b(self: psi4.core.SuperFunctional) → float

The VV10 b parameter.

vv10_c(self: psi4.core.SuperFunctional) → float

The VV10 c parameter.

x_alpha(self: psi4.core.SuperFunctional) → float

Amount of exact HF exchange.

x_beta(self: psi4.core.SuperFunctional) → float

Amount of exact HF exchange.

x_functional(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

Returns the desired X Functional.

x_functionals(self: psi4.core.SuperFunctional) → List[psi::Functional]

Returns all X Functionals.

x_omega(self: psi4.core.SuperFunctional) → float

Range-seperated exchange parameter.

class psi4.core.SymmetryOperation

Bases: pybind11_builtins.pybind11_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: pybind11_builtins.pybind11_object

Three center overlap integrals

compute_shell(self: psi4.core.ThreeCenterOverlapInt, arg0: int, arg1: int, arg2: int) → None

Compute the integrals of the form (a|b|c)

class psi4.core.TracelessQuadrupoleInt

Bases: psi4.core.OneBodyAOInt

Computes traceless quadrupole integrals

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

Compute integrals between basis functions in the given shell pair

origin

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

class psi4.core.TwoBodyAOInt

Bases: pybind11_builtins.pybind11_object

Two body integral base class

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

Compute ERIs between 4 shells

class psi4.core.TwoElectronInt

Bases: psi4.core.TwoBodyAOInt

Computes two-electron repulsion integrals

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

Compute ERIs between 4 shells

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

static build(mol, basis=None)
c1_deep_copy(self: psi4.core.UHF, basis: psi4.core.BasisSet) → psi4.core.UHF

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

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.

cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

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.

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

returns electrostatic potentials at nuclei

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

Computes the final SCF energy.

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

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

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_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x,y, and z dipole field strengths.

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

Get the print level of the Wavefunction.

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.

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

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.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on 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.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

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

Returns the reference wavefunction.

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

Sets the requested external potential.

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_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

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

Sets the level of theory this wavefunction corresponds to.

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.

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

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

Returns the map of all internal variables.

class psi4.core.UKSFunctions

Bases: psi4.core.PointFunctions

docstring

ansatz(self: psi4.core.PointFunctions) → int

docstring

basis_values(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

docstring

compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

docstring

compute_points(self: psi4.core.PointFunctions, arg0: psi::BlockOPoints) → None

docstring

deriv(self: psi4.core.BasisFunctions) → int

docstring

max_functions(self: psi4.core.BasisFunctions) → int

docstring

max_points(self: psi4.core.BasisFunctions) → int

docstring

orbital_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Matrix]

docstring

point_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Vector]

docstring

print_out(self: psi4.core.PointFunctions, out_fname: str='outfile', print: int=2) → None

docstring

set_ansatz(self: psi4.core.PointFunctions, arg0: int) → None

docstring

set_deriv(self: psi4.core.BasisFunctions, arg0: int) → None

docstring

set_pointers(*args, **kwargs)

Overloaded function.

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

docstring

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

docstring

class psi4.core.VBase

Bases: pybind11_builtins.pybind11_object

docstring

Dao(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None

Returns internal AO density.

basis(self: psi4.core.VBase) → psi4.core.BasisSet

Returns the internal basis set.

build(arg0: psi4.core.BasisSet, arg1: psi4.core.SuperFunctional, arg2: str) → psi4.core.VBase
compute_V(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None

doctsring

compute_Vx(self: psi4.core.VBase, arg0: List[psi4.core.Matrix], arg1: List[psi4.core.Matrix]) → None

doctsring

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

Compute the DFT nuclear gradient contribution.

compute_hessain(self: psi4.core.VBase) → psi4.core.Matrix

Compute the DFT nuclear Hessian contribution.

finalize(*args, **kwargs)

Overloaded function.

  1. finalize(self: psi4.core.VBase) -> None

doctsring

  1. finalize(self: psi4.core.VBase) -> None

Finalizes the V object.

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

Returns the interal superfunctional.

get_block(self: psi4.core.VBase, arg0: int) → psi::BlockOPoints

Returns the requested BlockOPoints.

get_np_xyzw()

Returns the x, y, z, and weights of a grid as a tuple of NumPy array objects.

grid(self: psi4.core.VBase) → psi::DFTGrid

Returns the grid object.

initialize(*args, **kwargs)

Overloaded function.

  1. initialize(self: psi4.core.VBase) -> None

doctsring

  1. initialize(self: psi4.core.VBase) -> None

Initializes the V object.

nblocks(self: psi4.core.VBase) → int

Total number of blocks.

print_header(self: psi4.core.VBase) → None

Prints the objects header.

properties(self: psi4.core.VBase) → List[psi::PointFunctions]

Returns the properties computer.

quadrature_values(self: psi4.core.VBase) → Dict[str, float]

Returns the quadrature values.

set_D(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None

Sets the internal density.

set_debug(self: psi4.core.VBase, arg0: int) → None

Sets the debug level of the object.

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

Sets the print level of the object.

class psi4.core.Vector

Bases: pybind11_builtins.pybind11_object

Class for creating and manipulating vectors

array_interface(self: psi4.core.Vector) → list
dim(self: psi4.core.Vector, h: int) → int

Returns the dimensions of the vector per irrep h

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.core.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_list(x)
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, m: int) -> float

Returns a single element value located at m

  1. get(self: psi4.core.Vector, h: int, m: int) -> float

Returns a single element value located at m in irrep h

get_block(self: psi4.core.Vector, slice: psi4.core.Slice) → psi4.core.Vector

Get a vector block

name

The name of the Vector. Used in printing.

nirrep(self: psi4.core.Vector) → int

Returns the number of irreps

np

View without only one irrep

classmethod np_read(filename, prefix='')

Reads the data from a NumPy compress file.

np_write(filename=None, prefix='')

Writes the irreped matrix to a NumPy zipped file.

Can return the packed data for saving many matrices into the same file.

nph

View with irreps.

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

Prints the vector to the output file

scale(self: psi4.core.Vector, sc: float) → None

Scales the elements of a vector by sc

set(*args, **kwargs)

Overloaded function.

  1. set(self: psi4.core.Vector, m: int, val: float) -> None

Sets a single element value located at m

  1. set(self: psi4.core.Vector, h: int, m: int, val: float) -> None

Sets a single element value located at m in irrep h

set_block(self: psi4.core.Vector, slice: psi4.core.Slice, block: psi4.core.Vector) → None

Set a vector block

shape

Shape of the Psi4 data object

to_array(copy=True, dense=False)

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

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

ndarray or list of ndarray

Notes

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

Examples

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

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

class psi4.core.Vector3

Bases: pybind11_builtins.pybind11_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: pybind11_builtins.pybind11_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.Wavefunction

Bases: pybind11_builtins.pybind11_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)
c1_deep_copy(self: psi4.core.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet *basis

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.

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

returns electrostatic potentials at nuclei

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

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x,y, and z dipole field strengths.

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

Get the print level of the Wavefunction.

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.

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

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.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on 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.

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

Returns the reference wavefunction.

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

Sets the requested external potential.

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_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) → None

Displaces one coordinate of single atom.

psi4.core.dmrg(arg0: psi::Wavefunction) → float

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.fcidump_tei_helper(nirrep: int, restricted: bool, DPD_info: Dict[str, int], ints_tolerance: float, fname: str='INTDUMP') → None

Write integrals to file in FCIDUMP format

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.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_datadir() → str

Sets the path to shared text resources, PSIDATADIR

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_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_options() → psi::Options

Get options

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.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.option_exists_in_module(arg0: str, arg1: str) → bool

Given a string of a keyword name arg1 and a particular module arg0, returns whether arg1 is a valid option for arg0.

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_datadir(arg0: str) → None

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

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_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_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(*args, **kwargs)

Overloaded function.

  1. set_output_file(arg0: str) -> None
  2. 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.tstart() → None

docstring

psi4.core.tstop() → None

docstring

psi4.core.version() → str

Returns the version ID of this copy of Psi.

Functions

DASUM(arg0, arg1, arg2, arg3) docstring
DAXPY(arg0, arg1, arg2, arg3, arg4, arg5, arg6) docstring
DCOPY(arg0, arg1, arg2, arg3, arg4, arg5) docstring
DDOT(arg0, arg1, arg2, arg3, arg4, arg5) docstring
DGBMV(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DGEEV(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DGEMM(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DGEMV(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DGER(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DGETRF(arg0, arg1, arg2, arg3, arg4, arg5) docstring
DGETRI(arg0, arg1, arg2, arg3, arg4, arg5, arg6) docstring
DGETRS(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DNRM2(arg0, arg1, arg2, arg3) docstring
DPOTRF(arg0, arg1, arg2, arg3, arg4) docstring
DPOTRI(arg0, arg1, arg2, arg3, arg4) docstring
DPOTRS(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DROT(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DSBMV(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DSCAL(arg0, arg1, arg2, arg3, arg4) docstring
DSWAP(arg0, arg1, arg2, arg3, arg4, arg5) docstring
DSYEV(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DSYMM(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DSYMV(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DSYR(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DSYR2(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DSYR2K(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DSYRK(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DSYSV(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DTBMV(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DTBSV(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DTRMM(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DTRMV(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DTRSM(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
DTRSV(arg0, arg1, arg2, arg3, arg4, arg5, …) docstring
IDAMAX(arg0, arg1, arg2, arg3) docstring
adc(arg0) Runs the ADC propagator code, for excited states.
atomic_displacements(arg0) Returns list of displacements generated by displacing each atom in the +/- x, y, z directions
be_quiet() Redirects output to /dev/null.
benchmark_blas1(arg0, arg1) docstring
benchmark_blas2(arg0, arg1) docstring
benchmark_blas3(arg0, arg1, arg2) docstring
benchmark_disk(arg0, arg1) docstring
benchmark_integrals(arg0, arg1) docstring
benchmark_math(arg0) docstring
ccdensity(arg0) Runs the code to compute coupled cluster density matrices.
ccenergy(arg0) Runs the coupled cluster energy code.
cceom(arg0) Runs the equation of motion coupled cluster code, for excited states.
cchbar(arg0) Runs the code to generate the similarity transformed Hamiltonian.
cclambda(arg0) Runs the coupled cluster lambda equations code.
ccresponse(arg0) Runs the coupled cluster response theory code.
cctransort(arg0) Runs CCTRANSORT, which transforms and reorders integrals for use in the coupled cluster codes.
cctriples(arg0) Runs the coupled cluster (T) energy code.
clean() Function to remove scratch files.
clean_options() Function to reset options to clean state.
clean_variables() Empties all PSI variables that have set internally.
close_outfile() Closes the output file.
dcft(arg0) Runs the density cumulant functional theory code.
detci(arg0) Runs the determinant-based configuration interaction code.
dfmp2(arg0) Runs the DF-MP2 code.
dfocc(arg0) Runs the density-fitted orbital optimized CC codes.
displace_atom(arg0, arg1, arg2, arg3, arg4) Displaces one coordinate of single atom.
dmrg(arg0) Runs the DMRG code.
efp_init() Initializes the EFP library and returns an EFP object.
efp_set_options() Set EFP options from environment options object.
fcidump_tei_helper(nirrep, restricted, …) Write integrals to file in FCIDUMP format
fd_1_0(arg0, arg1) Performs a finite difference gradient computation, from energy points.
fd_freq_0(arg0, arg1, arg2) Performs a finite difference frequency computation, from energy points, for a given irrep.
fd_freq_1(arg0, arg1, arg2) Performs a finite difference frequency computation, from gradients, for a given irrep.
fd_geoms_1_0(arg0) Gets list of displacements needed for a finite difference gradient computation, from energy points.
fd_geoms_freq_0(arg0, arg1) Gets list of displacements needed for a finite difference frequency computation, from energy points, for a given irrep.
fd_geoms_freq_1(arg0, arg1) Gets list of displacements needed fof a finite difference frequency computation, from gradients, for a given irrep
finalize()
flush_outfile() Flushes the output file.
fnocc(arg0) Runs the fno-ccsd(t)/qcisd(t)/mp4/cepa energy code
get_active_efp() Returns the currently active EFP object.
get_active_molecule() Returns the currently active molecule object.
get_array_variable(arg0) 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() Returns dictionary of the PSI variables set internally by the modules or python driver.
get_atomic_point_charges() Returns the most recently computed atomic point charges, as a double * object.
get_datadir() Sets the path to shared text resources, PSIDATADIR
get_efp_torque() Returns the most recently computed gradient for the EFP portion, as a Nefp by 6 Matrix object.
get_frequencies() Returns the most recently computed frequencies, as a 3N-6 Vector object.
get_global_option(arg0) Given a string of a keyword name arg1, returns the value associated with the keyword from the global options.
get_global_option_list() Returns a list of all global options.
get_gradient() Returns the most recently computed gradient, as a N by 3 Matrix object.
get_legacy_molecule() Returns the currently active molecule object.
get_local_option(arg0, arg1) 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() Returns the amount of memory available to Psi (in bytes).
get_num_threads() Returns the number of threads to use in SMP parallel computations.
get_option(arg0, arg1) 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_options() Get options
get_output_file()
get_variable(arg0) Returns one of the PSI variables set internally by the modules or python driver (see manual for full listing of variables available).
get_variables() Returns dictionary of the PSI variables set internally by the modules or python driver.
get_writer_file_prefix(arg0) Returns the prefix to use for writing files for external programs.
git_version() Returns the git version of this copy of Psi.
has_global_option_changed(arg0) Returns boolean for whether the keyword arg1 has been touched in the global scope, by either user or code.
has_local_option_changed(arg0, arg1) 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, arg1) 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) Returns true if the PSI variable exists/is set.
initialize()
legacy_wavefunction() Returns the current legacy_wavefunction object from the most recent computation.
libfock(arg0) Runs a CPHF calculation, using libfock.
mcscf(arg0) Runs the MCSCF code, (N.B.
mrcc_generate_input(arg0, arg1) Generates an input for Kallay’s MRCC code.
mrcc_load_densities(arg0, arg1) Reads in the density matrices from Kallay’s MRCC code.
occ(arg0) Runs the orbital optimized CC codes.
opt_clean() Cleans up the optimizer’s scratch files.
option_exists_in_module(arg0, arg1) Given a string of a keyword name arg1 and a particular module arg0, returns whether arg1 is a valid option for arg0.
optking() Runs the geometry optimization / frequency analysis code.
outfile_name() Returns the name of the output file.
plugin(arg0, arg1) Call the plugin of name arg0.
plugin_close(arg0) Close the plugin of name arg0.
plugin_close_all() Close all open plugins.
plugin_load(arg0) Load the plugin of name arg0.
prepare_options_for_module(arg0) Sets the options module up to return options pertaining to the named argument (e.g.
print_global_options() Prints the currently set global (all modules) options to the output file.
print_options() Prints the currently set options (to the output file) for the current module.
print_out(arg0) Prints a string (using sprintf-like notation) to the output file.
print_variables() Prints all PSI variables that have been set internally.
psi_top_srcdir() Returns the location of the source code.
psimrcc(arg0) Runs the multireference coupled cluster code.
reopen_outfile() Reopens the output file.
revoke_global_option_changed(arg0) 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, arg1) 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, arg1) Runs the GDMA code.
sapt(arg0, arg1, arg2) Runs the symmetry adapted perturbation theory code.
scatter(arg0, arg1, arg2, arg3, arg4) New Scatter function.
scfgrad(arg0) Run scfgrad, which is a specialized DF-SCF gradient program.
scfhess(arg0) Run scfhess, which is a specialized DF-SCF hessian program.
set_active_molecule(arg0) Activates a previously defined (in the input) molecule, by name.
set_array_variable(arg0, arg1) Sets a PSI variable, by name.
set_datadir(arg0) Returns the amount of memory available to Psi (in bytes).
set_efp_torque(arg0) Assigns the global EFP gradient to the values stored in the Nefp by 6 Matrix argument.
set_frequencies(arg0) 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(key, EXTERN) This is a fairly hacky way to get around EXTERN issues.
set_gradient(arg0) Assigns the global gradient to the values stored in the N by 3 Matrix argument.
set_legacy_molecule(arg0) Activates a previously defined (in the input) molecule, by name.
set_legacy_wavefunction(arg0) Returns the current legacy_wavefunction object from the most recent computation.
set_local_option(*args, **kwargs) Overloaded function.
set_local_option_python(arg0, arg1) Sets an option to a Python object, but scoped only to a single module.
set_memory_bytes(memory, quiet) Sets the memory available to Psi (in bytes).
set_num_threads(nthread, quiet) Sets the number of threads to use in SMP parallel computations.
set_output_file(*args, **kwargs) Overloaded function.
set_parent_symmetry(arg0) Sets the symmetry of the ‘parent’ (undisplaced) geometry, by Schoenflies symbol, at the beginning of a finite difference computation.
set_psi_file_prefix(arg0)
set_variable(arg0, arg1) Sets a PSI variable, by name.
tstart() docstring
tstop() docstring
version() Returns the version ID of this copy of Psi.

Classes

AOShellCombinationsIterator
AngularMomentumInt Computes angular momentum integrals
BSVec
BasisExtents docstring
BasisFunctions docstring
BasisSet Contains basis set information
BlockOPoints docstring
BoysLocalizer Performs Boys orbital localization
CIVector docstring
CIWavefunction docstring
CUHF docstring
CdSalcList Class for generating symmetry adapted linear combinations of Cartesian displacements
CorrelationFactor docstring
CorrelationTable Provides a correlation table between two point groups
CubeProperties docstring
DFEP2Wavefunction A density-fitted second-order Electron Propagator Wavefunction.
DFHelper docstring
DFSOMCSCF docstring
DFTGrid docstring
DFTensor docstring
Deriv Computes gradients of wavefunctions
DiagonalizeOrder Defines ordering of eigenvalues after diagonalization
Dimension Initializes and defines Dimension Objects
DipoleInt Computes dipole integrals
DiskSOMCSCF docstring
Dispersion docstring
EFP Class interfacing with libefp
ERI Computes normal two electron reuplsion integrals
ElectricFieldInt Computes electric field integrals
ElectrostaticInt Computes electrostatic integrals
ErfComplementERI Computes ERF complement electron repulsion integrals
ErfERI Computes ERF electron repulsion integrals
ExternalPotential Stores external potential field, computes external potential matrix
F12 Computes F12 electron repulsion integrals
F12DoubleCommutator Computes F12 Double Commutator electron repulsion integrals
F12G12 Computes F12G12 electron repulsion integrals
F12Squared Computes F12 Squared electron repulsion integrals
FCHKWriter Extracts information from a wavefunction object, and writes it to an FCHK file
FDDS_Dispersion docstring
FISAPT A Fragment-SAPT Wavefunction
FittedSlaterCorrelationFactor docstring
FittingMetric docstring
FragmentType Fragment activation status
Functional docstring
GaussianShell Class containing information about basis functions
GaussianType 0 if Cartesian, 1 if Pure
GeometryUnits The units used to define the geometry
HF docstring
IO docstring
IOManager PSIOManager is a class designed to be used as a static object to track all PSIO operations in a given PSI4 computation
IntVector Class handling vectors with integer values
IntegralFactory Computes integrals
IntegralTransform IntegralTransform transforms one- and two-electron integrals within general spaces
JK docstring
KineticInt Computes kinetic integrals
LaplaceDenominator docstring
LibXCFunctional docstring
Localizer Class containing orbital localization procedures
MOSpace Defines orbital spaces in which to transform integrals
MOWriter Writes the MOs
Matrix Class for creating and manipulating matrices
MatrixFactory Creates Matrix objects
MintsHelper Computes integrals
MoldenWriter Writes wavefunction information in molden format
MolecularGrid docstring
Molecule Class to store the elements, coordinates, fragmentation pattern, basis sets, charge, multiplicity, etc.
MultipoleInt Computes arbitrary-order multipole integrals
MultipoleSymmetry docstring
NBOWriter The Natural Bond Orbital Writer
NablaInt Computes nabla integrals
OEProp docstring
OneBodyAOInt Basis class for all one-electron integrals
Options docstring
OrbitalSpace Contains information about the orbitals
OverlapInt Computes overlap integrals
PMLocalizer Performs Pipek-Mezey orbital localization
PetiteList Handles symmetry transformations
PointFunctions docstring
PointGroup Contains information about the point group
PotentialInt Computes potential integrals
PrimitiveType May be Normalized or Unnormalized
Prop docstring
PseudospectralInt Computes pseudospectral integrals
PsiReturnType docstring
QuadrupoleInt Computes quadrupole integrals
RHF docstring
RKSFunctions docstring
ROHF docstring
SADGuess docstring
SOBasisSet An SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.
SOMCSCF docstring
SaveType The layout of the matrix for saving
ShellInfo
Slice Slicing for Matrix and Vector objects
SuperFunctional docstring
SymmetryOperation Class to provide a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.
ThreeCenterOverlapInt Three center overlap integrals
TracelessQuadrupoleInt Computes traceless quadrupole integrals
TwoBodyAOInt Two body integral base class
TwoElectronInt Computes two-electron repulsion integrals
UHF docstring
UKSFunctions docstring
VBase docstring
Vector Class for creating and manipulating vectors
Vector3 Class for vectors of length three, often Cartesian coordinate vectors, and their common operations
VectorMatrix
Wavefunction docstring

Class Inheritance Diagram

Inheritance diagram of psi4.core.AOShellCombinationsIterator, psi4.core.AngularMomentumInt, psi4.core.BSVec, psi4.core.BasisExtents, psi4.core.BasisFunctions, psi4.core.BasisSet, psi4.core.BlockOPoints, psi4.core.BoysLocalizer, psi4.core.CIVector, psi4.core.CIWavefunction, psi4.core.CUHF, psi4.core.CdSalcList, psi4.core.CorrelationFactor, psi4.core.CorrelationTable, psi4.core.CubeProperties, psi4.core.DFEP2Wavefunction, psi4.core.DFHelper, psi4.core.DFSOMCSCF, psi4.core.DFTGrid, psi4.core.DFTensor, psi4.core.Deriv, psi4.core.DiagonalizeOrder, psi4.core.Dimension, psi4.core.DipoleInt, psi4.core.DiskSOMCSCF, psi4.core.Dispersion, psi4.core.EFP, psi4.core.ERI, psi4.core.ElectricFieldInt, psi4.core.ElectrostaticInt, psi4.core.ErfComplementERI, psi4.core.ErfERI, psi4.core.ExternalPotential, psi4.core.F12, psi4.core.F12DoubleCommutator, psi4.core.F12G12, psi4.core.F12Squared, psi4.core.FCHKWriter, psi4.core.FDDS_Dispersion, psi4.core.FISAPT, psi4.core.FittedSlaterCorrelationFactor, psi4.core.FittingMetric, psi4.core.FragmentType, psi4.core.Functional, psi4.core.GaussianShell, psi4.core.GaussianType, psi4.core.GeometryUnits, psi4.core.HF, psi4.core.IO, psi4.core.IOManager, psi4.core.IntVector, psi4.core.IntegralFactory, psi4.core.IntegralTransform, psi4.core.JK, psi4.core.KineticInt, psi4.core.LaplaceDenominator, psi4.core.LibXCFunctional, psi4.core.Localizer, psi4.core.MOSpace, psi4.core.MOWriter, psi4.core.Matrix, psi4.core.MatrixFactory, psi4.core.MintsHelper, psi4.core.MoldenWriter, psi4.core.MolecularGrid, psi4.core.Molecule, psi4.core.MultipoleInt, psi4.core.MultipoleSymmetry, psi4.core.NBOWriter, psi4.core.NablaInt, psi4.core.OEProp, psi4.core.OneBodyAOInt, psi4.core.Options, psi4.core.OrbitalSpace, psi4.core.OverlapInt, psi4.core.PMLocalizer, psi4.core.PetiteList, psi4.core.PointFunctions, psi4.core.PointGroup, psi4.core.PotentialInt, psi4.core.PrimitiveType, psi4.core.Prop, psi4.core.PseudospectralInt, psi4.core.PsiReturnType, psi4.core.QuadrupoleInt, psi4.core.RHF, psi4.core.RKSFunctions, psi4.core.ROHF, psi4.core.SADGuess, psi4.core.SOBasisSet, psi4.core.SOMCSCF, psi4.core.SaveType, psi4.core.ShellInfo, psi4.core.Slice, psi4.core.SuperFunctional, psi4.core.SymmetryOperation, psi4.core.ThreeCenterOverlapInt, psi4.core.TracelessQuadrupoleInt, psi4.core.TwoBodyAOInt, psi4.core.TwoElectronInt, psi4.core.UHF, psi4.core.UKSFunctions, psi4.core.VBase, psi4.core.Vector, psi4.core.Vector3, psi4.core.VectorMatrix, psi4.core.Wavefunction

psi4.driver Package

psi4.driver.molecule_from_arrays

classmethod(function) -> method

Convert a function to be a class method.

A class method receives the class as implicit first argument, just like an instance method receives the instance. To declare a class method, use this idiom:

class C:

@classmethod def f(cls, arg1, arg2, …):

…

It can be called either on the class (e.g. C.f()) or on an instance (e.g. C().f()). The instance is ignored except for its class. If a class method is called for a derived class, the derived class object is passed as the implied first argument.

Class methods are different than C++ or Java static methods. If you want those, see the staticmethod builtin.

psi4.driver.molecule_from_schema

classmethod(function) -> method

Convert a function to be a class method.

A class method receives the class as implicit first argument, just like an instance method receives the instance. To declare a class method, use this idiom:

class C:

@classmethod def f(cls, arg1, arg2, …):

…

It can be called either on the class (e.g. C.f()) or on an instance (e.g. C().f()). The instance is ignored except for its class. If a class method is called for a derived class, the derived class object is passed as the implied first argument.

Class methods are different than C++ or Java static methods. If you want those, see the staticmethod builtin.

psi4.driver.molecule_from_string

classmethod(function) -> method

Convert a function to be a class method.

A class method receives the class as implicit first argument, just like an instance method receives the instance. To declare a class method, use this idiom:

class C:

@classmethod def f(cls, arg1, arg2, …):

…

It can be called either on the class (e.g. C.f()) or on an instance (e.g. C().f()). The instance is ignored except for its class. If a class method is called for a derived class, the derived class object is passed as the implied first argument.

Class methods are different than C++ or Java static methods. If you want those, see the staticmethod builtin.

Functions

activate(mol) Function to set molecule object mol as the current active molecule.
ancestor(dir[, n]) Get the nth ancestor of a directory.
banner(text[, type, width, strNotOutfile]) Function to print text to output file in a banner of minimum width width and minimum three-line height for type = 1 or one-line height for type = 2.
basis_helper(block[, name, key, set_option]) For PsiAPI mode, forms a basis specification function from block and associates it with keyword key under handle name.
cbs(func, label, **kwargs) Function to define a multistage energy method from combinations of basis set extrapolations and delta corrections and condense the components into a minimum number of calculations.
check_iwl_file_from_scf_type(scf_type, wfn) Ensures that a IWL file has been written based on input SCF type.
compare_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_fcidumps(expected, computed, label) Function to compare two FCIDUMP 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.
fchk(wfn, filename) Function to write wavefunction information in wfn to filename in Gaussian FCHK format.
fcidump(wfn[, fname, oe_ints]) Save integrals to file in FCIDUMP format as defined in Comp.
fcidump_from_file(fname) Function to read in a FCIDUMP file.
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_from_arrays classmethod(function) -> method
molecule_from_schema classmethod(function) -> method
molecule_from_string classmethod(function) -> method
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(*args, **kwargs) Function to compute various properties.
properties(*args, **kwargs) Function to compute various properties.
sanitize_name(name) Function to return name in coded form, stripped of characters that confuse filenames, characters into lowercase, + into p, * into s, and (, ), -, & , into _.
scf_helper(name[, post_scf]) Function serving as helper to SCF, choosing whether to cast up or just run SCF with a standard guess.
scf_wavefunction_factory(name, ref_wfn, …) Builds the correct 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.
vibanal_wfn(wfn[, hess, irrep, molecule, …])
write_eigenvalues(eigs, mo_idx) Prepare multi-line string with one-particle eigenvalues to be written to the FCIDUMP file.
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)
OptimizationConvergenceError(…) Error called for problems with geometry optimizer.
ParsingError(msg) Error called for problems parsing a text file.
PastureRequiredError(option) Error called when the specified value of option requires some module(s) from Psi4Pasture, but could not be imported.
PsiException Error class for Psi.
PsiImportError(msg) Error called for problems import python dependencies.
QMMM()
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.
datetime(year, month, day[, hour[, minute[, …) The year, month and day arguments are required.

Class Inheritance Diagram

Inheritance diagram of psi4.driver.p4util.exceptions.CSXError, psi4.driver.p4util.exceptions.ConvergenceError, psi4.driver.p4util.exceptions.Dftd3Error, psi4.driver.procrouting.empirical_dispersion.EmpericalDispersion, psi4.driver.p4util.exceptions.ManagedMethodError, psi4.driver.p4util.exceptions.OptimizationConvergenceError, psi4.driver.p4util.exceptions.ParsingError, psi4.driver.p4util.exceptions.PastureRequiredError, psi4.driver.p4util.exceptions.PsiException, psi4.driver.p4util.exceptions.PsiImportError, psi4.driver.qmmm.QMMM, psi4.driver.p4util.text.Table, psi4.driver.p4util.exceptions.TestComparisonError, psi4.driver.p4util.exceptions.ValidationError