BasisSet

class psi4.core.BasisSet

Bases: pybind11_builtins.pybind11_object

Contains basis set information

Methods Summary

ao_to_shell(self, i)

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

blend(self)

Plus-separated string of [basisname] values

build(mol[, key, target, fitrole, other, ...])

compute_phi(self, arg0, arg1, arg2)

Calculate the value of all basis functions at a given point x, y, and z

construct_from_pydict(arg0, arg1, arg2)

docstring

ecp_shell(self, si)

Return the si'th ECP shell

ecp_shell_on_center(self, c, i)

Return the i'th ECP shell on center.

function_to_center(self, i)

The atomic center for the i'th function

function_to_shell(self, i)

Given a function number what shell does it correspond to

genbas(self)

Returns basis set per atom in CFOUR format

has_ECP(self)

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

has_puream(self)

Spherical harmonics?

make_filename(arg0)

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

max_am(self)

Returns maximum angular momentum used

max_function_per_shell(self)

The max number of basis functions in a shell

max_nprimitive(self)

The max number of primitives in a shell

molecule(self)

Molecule object

move_atom(self, arg0, arg1)

Translate a given atom by a given amount.

n_ecp_core(*args, **kwargs)

Overloaded function.

n_ecp_shell_on_center(self, i)

Return the number of ECP shells on a given center

n_frozen_core(self[, local, molecule])

Returns the number of orbital (non-ECP) frozen core electrons.

name(self)

Callback handle, may represent string or function

nao(self)

Returns number of atomic orbitals (Cartesian)

nbf(self)

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

nprimitive(self)

Returns total number of primitives in all contractions

nshell(self)

Returns number of shells

nshell_on_center(self, i)

Return the number of shells on a given center

print_detail_out(self)

Prints detailed basis set info to outfile

print_out(self)

Prints basis set info to outfile

shell(*args, **kwargs)

Overloaded function.

shell_on_center(self, c, i)

Return the i'th shell on center.

shell_to_ao_function(self, i)

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

shell_to_basis_function(self, i)

Given a shell return its first basis function

shell_to_center(self, i)

Return the atomic center for the i'th shell

zero_ao_basis_set()

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.

Methods Documentation

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)
compute_phi(self: psi4.core.BasisSet, arg0: float, arg1: float, arg2: float) numpy.ndarray

Calculate the value of all basis functions at a given point x, y, and z

static construct_from_pydict(arg0: psi4.core.Molecule, arg1: dict, arg2: int) psi4.core.BasisSet

docstring

ecp_shell(self: psi4.core.BasisSet, si: int) psi4.core.GaussianShell

Return the si’th ECP shell

ecp_shell_on_center(self: psi4.core.BasisSet, c: int, i: int) int

Return the i’th ECP shell on center.

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?

static 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_ecp_shell_on_center(self: psi4.core.BasisSet, i: int) int

Return the number of ECP shells on a given center

n_frozen_core(self: psi4.core.BasisSet, local: str = '', molecule: psi4.core.Molecule = None) 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_on_center(self: psi4.core.BasisSet, c: int, i: int) int

Return the i’th 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

static 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.