schrodinger.application.jaguar.basis module

Utility functions for dealing with Jaguar basis sets

class schrodinger.application.jaguar.basis.BasisSet

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

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