Module basis

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 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 information about all basis set

Returns: iter

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

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

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.

Returns: tuple

A tuple of

• The number of basis functions (int). Will be zero if the basis set does not cover all atoms of the structure.
• Are pseudospectral calculations possible (bool)

Decorators:

• @mmjag_function

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

Parameters:

• basis_name (str) - The basis set
• struc (schrodinger.structure.Structure) - The structure containing atom_num
• atom_num (int) - The atom index in struc to calculate 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.

Returns: tuple

A tuple of

• The number of basis functions (int). Will be zero if the basis set does not cover the atom.
• Are pseudospectral calculations possible (bool)

Decorators:

• @mmjag_function

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
• per_atom (dict) - An optional dictionary of {atom index: basis name} for per-atom basis sets.
• 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.

Returns: tuple

A tuple of

• The number of basis functions for the entire structure (int). Will be zero if the basis sets do not cover all atoms of the structure.
• Are pseudospectral calculations possible (bool)
• A list of the number of basis functions per atom (util.OneIndexedList)

Decorators:

• @mmjag_function

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)