schrodinger.application.jaguar.basis module

Utility functions for dealing with Jaguar basis sets

class schrodinger.application.jaguar.basis.BasisSet(name, backup, nstar, nplus, is_ecp, is_ps, numd, numf)

Bases: schrodinger.application.jaguar.basis.BasisSet

A Pythonic wrapper for basis set information.

Variables

  • name (str) – The name of the basis set

  • backup (str) – The basis set used for non-effective-core-potential atoms

  • nstar (int) – The availability of polarization functions

  • nplus (int) – The availability of diffuse functions

  • is_ecp (bool) – Does this basis set use effective core potentials on heavy atoms?

  • is_ps (bool) – Is this basis set pseudospectral?

  • numd (int) – The number of d functions

  • numf (int) – The number of f functions

__contains__(key, /)

Return key in self.

__len__()

Return len(self).

backup

Alias for field number 1

count(value, /)

Return number of occurrences of value.

index(value, start=0, stop=9223372036854775807, /)

Return first index of value.

Raises ValueError if the value is not present.

is_ecp

Alias for field number 4

is_ps

Alias for field number 5

name

Alias for field number 0

nplus

Alias for field number 3

nstar

Alias for field number 2

numd

Alias for field number 6

numf

Alias for field number 7

schrodinger.application.jaguar.basis.mmjag_function(func)

A decorator that wraps functions with mmjag_initialize and mmjag_terminate.

schrodinger.application.jaguar.basis.get_basis(*args, **kwargs)
schrodinger.application.jaguar.basis.get_basis_by_name(*args, **kwargs)
schrodinger.application.jaguar.basis.get_bases()

Get information about all basis set

Returns

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

Return type

iter

schrodinger.application.jaguar.basis.default_basis(*args, **kwargs)
schrodinger.application.jaguar.basis.num_functions(*args, **kwargs)
schrodinger.application.jaguar.basis.num_functions_per_atom(*args, **kwargs)
schrodinger.application.jaguar.basis.num_functions_all_atoms(*args, **kwargs)
schrodinger.application.jaguar.basis.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

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)

Return type

tuple