psi4.core.BasisSet¶

class psi4.core.BasisSet¶

Bases: object

docstring

Methods Summary

`ao_to_shell`((self: psi4.core.BasisSet, ...)	docstring
`blend`((self: psi4.core.BasisSet) -> str)	Plus-separated string of [basisname] values
`build`(mol[, key, target, fitrole, other, ...])
`construct_from_pydict`(...)	docstring
`function_to_center`(...)	Given a function number, return the number of the center it is on.
`function_to_shell`((self: psi4.core.BasisSet, ...)	docstring
`genbas`((self: psi4.core.BasisSet) -> str)	Returns basis set per atom in CFOUR format
`has_puream`((self: psi4.core.BasisSet) -> bool)	Spherical harmonics?
`make_filename`((arg0: str) -> str)	Returns filename for basis name: pluses, stars, parentheses replaced and gbs extension added
`max_am`((self: psi4.core.BasisSet) -> int)	Returns maximum angular momentum used
`max_function_per_shell`(...)	docstring
`max_nprimitive`((self: psi4.core.BasisSet) -> int)	docstring
`molecule`(...)	docstring
`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, ...)	docstring
`print_detail_out`(...)	docstring
`print_out`((self: psi4.core.BasisSet) -> None)	docstring
`shell`(args, *kwargs)	Overloaded function.
`shell_to_ao_function`(...)	docstring
`shell_to_basis_function`(...)	docstring
`shell_to_center`((self: psi4.core.BasisSet, ...)	docstring
`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.

Methods Documentation

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

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¶: docstring

function_to_center(self: psi4.core.BasisSet, arg0: int) → int¶: Given a function number, return the number of the center it is on.

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

genbas(self: psi4.core.BasisSet) → str¶: Returns basis set per atom in CFOUR format

has_puream(self: psi4.core.BasisSet) → bool¶: Spherical harmonics?

make_filename(arg0: str) → str¶: Returns filename for basis name: pluses, stars, parentheses replaced and gbs extension added

max_am(self: psi4.core.BasisSet) → int¶: Returns maximum angular momentum used

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

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

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

name(self: psi4.core.BasisSet) → str¶: Callback handle, may represent string or function

nao(self: psi4.core.BasisSet) → int¶: Returns number of atomic orbitals (Cartesian)

nbf(self: psi4.core.BasisSet) → int¶: Returns number of basis functions (Cartesian or spherical depending on has_puream)

nprimitive(self: psi4.core.BasisSet) → int¶: Returns total number of primitives in all contractions

nshell(self: psi4.core.BasisSet) → int¶: Returns number of shells

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

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

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

shell(*args, **kwargs)¶

Overloaded function.

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

docstring

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

docstring

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

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

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

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.

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

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: docstring

function_to_center(self: psi4.core.BasisSet, arg0: int) → int: Given a function number, return the number of the center it is on.

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

genbas(self: psi4.core.BasisSet) → str: Returns basis set per atom in CFOUR format

has_puream(self: psi4.core.BasisSet) → bool: Spherical harmonics?

make_filename(arg0: str) → str: Returns filename for basis name: pluses, stars, parentheses replaced and gbs extension added

max_am(self: psi4.core.BasisSet) → int: Returns maximum angular momentum used

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

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

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

name(self: psi4.core.BasisSet) → str: Callback handle, may represent string or function

nao(self: psi4.core.BasisSet) → int: Returns number of atomic orbitals (Cartesian)

nbf(self: psi4.core.BasisSet) → int: Returns number of basis functions (Cartesian or spherical depending on has_puream)

nprimitive(self: psi4.core.BasisSet) → int: Returns total number of primitives in all contractions

nshell(self: psi4.core.BasisSet) → int: Returns number of shells

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

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

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

shell(*args, **kwargs)

Overloaded function.

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

docstring

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

docstring

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

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

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

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.