ergo
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Code for parsing a text file specifying a basisset. More...
#include <ctype.h>
#include <stdio.h>
#include <stdlib.h>
#include <memory.h>
#include <string.h>
#include "basisset.h"
#include "output.h"
#include "memorymanag.h"
Functions | |
static void | remove_zeros (basisset_atom_struct *currAtom, int shellBaseIndex, int noOfShellsCurrBatch) |
int | read_basisset_file (basisset_struct *result, const char *fileName, int dirc, const char *dirv[], int print_raw) |
Code for parsing a text file specifying a basisset.
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().
static void remove_zeros | ( | basisset_atom_struct * | currAtom, |
int | shellBaseIndex, | ||
int | noOfShellsCurrBatch | ||
) | [static] |
References basisset_atom_struct::shells, basisset_shell_struct::coeffList, basisset_shell_struct::exponentList, and basisset_shell_struct::contrCount.
Referenced by read_basisset_file().