3.3.3. horton.gbasis.iobas – Input/Output routines for gaussian basis sets

horton.gbasis.iobas.str_to_shell_types(s, pure=False)

Convert a string into a list of contraction types

horton.gbasis.iobas.shell_type_to_str(shell_type)

Convert a shell type into a character

horton.gbasis.iobas.fortran_float(s)

Convert a string to a float. Works also with D before the mantissa

horton.gbasis.iobas.load_basis_atom_map_nwchem(filename)

Load the basis set family from an NWChem file.

horton.gbasis.iobas.load_basis_atom_map_gbs(filename)

Load the basis set family from a GBS file.

horton.gbasis.iobas.dump_basis_atom_map_gbs(filename, name, basis_atom_map)

Write gaussian basis file from the basis object in HORTON.

Parameters:

• filename (str) – File name of the new gbs file
• name (str) – Name of the basis set to mention in the comments of the written file.
• basis_atom_map (dict) – Keys are atomic numbers, values are GOBasisAtom objects.