Package schrodinger :: Package application :: Package jaguar :: Module basis

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Module basis

Utility functions for dealing with Jaguar basis sets

Classes

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_BasisSet
BasisSet(name, backup, nstar, nplus, is_ecp, is_ps, numd, numf)

BasisSet
A Pythonic wrapper for basis set information.

Functions

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mmjag_function(func)
A decorator that wraps functions with mmjag_initialize and mmjag_terminate.

BasisSet

get_basis(*args, **kwargs)
Get information about the specified basis set

BasisSet

get_basis_by_name(*args, **kwargs)
Get information about the specified basis set

iter

get_bases()
Get information about all basis set

str

default_basis(*args, **kwargs)
Get the default basis set for the specified structure.

num_functions(*args, **kwargs)
Calculate the number of basis functions that will be used for the given basis set and structure

tuple

parse_basis(basis)
Parse the given basis set name and determine that number of *'s and +'s.

Variables

[hide private]

__package__ = 'schrodinger.application.jaguar'

Function Details

[hide private]

get_basis(*args, **kwargs)

Get information about the specified basis set

Parameters:

i (int) - The index of the basis set to get information about

Returns: BasisSet

Information about the specified basis set

Decorators:

@mmjag_function

get_basis_by_name(*args, **kwargs)

Get information about the specified basis set

Parameters:

i (int) - The name of the basis set to get information about

Returns: BasisSet

Information about the specified basis set

Decorators:

@mmjag_function

get_bases()

Get information about all basis set

Returns: iter: An iterator for basis sets, where each basis set is returned as a BasisSet object

default_basis(*args, **kwargs)

Get the default basis set for the specified structure.

Parameters:

struc (schrodinger.structure.Structure or NoneType) - The structure to retrieve the default basis set for. If not given, then the default basis set (6-31G**) will be returned.

Returns: str

The appropriate default basis set

Decorators:

@mmjag_function

num_functions(*args, **kwargs)

Calculate the number of basis functions that will be used for the given basis set and structure

Parameters:

basis_name (str) - The basis set to determine the number of basis functions for
struc (schrodinger.structure.Structure) - The structure to determine the number of basis functions for
func_type (int) - Whether d and f functions are counted as Cartesian or non- Cartesian. Must be one of mm.MMJAG_BASIS_DEFAULT, mm.MMJAG_BASIS_CARTESIAN, or mm.MMJAG_BASIS_NONCARTESIAN.

Decorators:

@mmjag_function

parse_basis(basis)

Parse the given basis set name and determine that number of *'s and +'s.

Parameters:

basis (str) - The full basis set name

Returns: tuple

A tuple of

The basis set name with the *'s and +'s stripped (str)
The polarization function count (i.e. the number of *'s) (int)
The diffuse function count (i.e. the number of +'s) (int)