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