BasisSet

class psi4.core.BasisSet

Bases: 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, ...])

Build a primary or auxiliary basis set.

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)

Build a primary or auxiliary basis set.

Parameters:
  • mol (Molecule) – Molecule for which to build the basis set instance.

  • key (Optional[str]) – {‘BASIS’, ‘ORBITAL’, ‘DF_BASIS_SCF’, ‘DF_BASIS_MP2’, ‘DF_BASIS_CC’, ‘BASIS_RELATIVISTIC’, ‘DF_BASIS_SAD’} Label (effectively Psi4 keyword) to append the basis on the molecule. The primary basis set is indicated by any of values None or "ORBITAL" or "BASIS".

  • target (Union[str, Callable, None]) – Defines the basis set to be constructed. Can be a string (naming a basis file) or a callable (providing shells or multiple basis files). For auxiliary bases to be built entirely from primary default, can be an empty string. If None, value taken from key in global options. If a user-defined-basis callable is available at string target, target value will be set to it. In practice, setting this argument to a PSI4 keyword (e.g., core.get_option("SCF", "DF_BASIS_SCF") or core.get_global_option("BASIS")) works to handle both simple and user-defined bases.

  • fitrole (str) – {‘ORBITAL’, ‘JKFIT’, ‘RIFIT’, ‘DECON’} Role for which to build basis. Only used when key indicates auxiliary (i.e., is not "BASIS") and auxiliary spec from processing target can’t complete the mol. Then, primary spec from other can be used to complete the auxiliary basis by looking up suitable default basis according to fitrole.

  • other (Union[str, Callable, None]) – Only used when building auxiliary basis sets. Defines the primary basis through a string or callable like target.

  • puream (int) – Whether to override the native spherical/cartesian-ness of target for returned basis? Value 1 forces spherical, value 0 forces Cartesian, value -1 (default) uses native puream. Note that explicitly setting PUREAM trumps both native puream and this puream argument.

  • return_atomlist (bool) – Build one-atom basis sets (e.g., for SAD) rather than one whole-mol basis set.

  • quiet (bool) – When True, do not print to the output file.

Returns:

Single basis for mol, unless return_atomlist is True.

Return type:

BasisSet or List[BasisSet]

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.