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Go to the source code of this file.
Classes | |
struct | basisset_shell_struct |
struct | basisset_atom_struct |
struct | basisset_struct |
Defines | |
#define | MAX_NO_OF_ATOM_TYPES 100 |
#define | MAX_NO_OF_SHELLS_PER_ATOM 44 |
#define | MAX_NO_OF_CONTR 44 |
Functions | |
int | read_basisset_file (basisset_struct *result, const char *fileName, int dirc, const char *dirv[], int print_raw) |
#define MAX_NO_OF_ATOM_TYPES 100 |
Referenced by read_basisset_file().
#define MAX_NO_OF_CONTR 44 |
Referenced by read_basisset_file().
#define MAX_NO_OF_SHELLS_PER_ATOM 44 |
Referenced by read_basisset_file().
int read_basisset_file | ( | basisset_struct * | result, |
const char * | fileName, | ||
int | dirc, | ||
const char * | dirv[], | ||
int | print_raw | ||
) |
References do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, LOG_CAT_WARNING, LOG_CAT_INFO, MAX_NO_OF_ATOM_TYPES, basisset_struct::atoms, basisset_atom_struct::noOfShells, MAX_NO_OF_CONTR, MAX_NO_OF_SHELLS_PER_ATOM, basisset_atom_struct::shells, basisset_shell_struct::type, basisset_shell_struct::contrCount, basisset_shell_struct::exponentList, basisset_shell_struct::coeffList, remove_zeros(), and basisset_shell_struct::shell_ID.
Referenced by BasisInfoStruct::addBasisfuncsForMolecule().