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
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")
orcore.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? Value1
forces spherical, value0
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:
- 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.
n_ecp_core(self: psi4.core.BasisSet) -> int
Returns the total number of core electrons associated with all ECPs in this basis.
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.
shell(self: psi4.core.BasisSet, si: int) -> psi4.core.GaussianShell
Return the si’th Gaussian shell
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.