Searched refs:numshells (Results 1 – 7 of 7) sorted by relevance
| /dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/ |
| H A D | basissetplugin.c | 340 for (j=0; j<data->basis_set[i].numshells; j++) { in print_input_data()
375 int numread, numshells; in get_basis() local
421 numshells = 0; in get_basis()
435 if (numshells) { in get_basis()
438 shell[numshells].numprims = numprim; in get_basis()
440 shell[numshells].prim = prim; in get_basis()
450 shell[numshells].type = SP_P_SHELL; in get_basis()
454 numshells++; in get_basis()
459 data->basis_set[i].numshells = numshells; in get_basis()
463 data->num_shells += numshells; in get_basis()
[all …]
|
| H A D | moldenplugin.c | 670 for (j=0; j<data->basis_set[i].numshells; j++) { in close_molden_read()
766 int numshells; in get_basis() local
790 numshells = 0; in get_basis()
819 shell = &(data->basis_set[i].shell[numshells]); in get_basis()
829 shell2 = &(data->basis_set[i].shell[numshells+1]); in get_basis()
870 numshells++; in get_basis()
874 numshells++; in get_basis()
880 data->basis_set[i].numshells = numshells; in get_basis()
883 data->num_shells += numshells; in get_basis()
1019 for (j=0; j<data->basis_set[i].numshells; j++) { in fill_basis_arrays()
[all …]
|
| H A D | gaussianplugin.h | 75 int numshells; member
|
| H A D | gamessplugin.c | 1069 for (j=0; j<data->basis_set[i].numshells; j++) { in print_input_data()
2440 int numread, numshells; in get_basis() local
2502 numshells = 0; in get_basis()
2516 if (numshells) { in get_basis()
2519 shell[numshells].numprims = numprim; in get_basis()
2522 shell[numshells].prim = prim; in get_basis()
2532 shell[numshells].type = SP_P_SHELL; in get_basis()
2536 numshells++; in get_basis()
2541 data->basis_set[i].numshells = numshells; in get_basis()
2545 data->num_shells += numshells; in get_basis()
[all …]
|
| H A D | qmplugin.h | 91 int numshells; /* number of shells for this atom */ member
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_neighbor_lists.F | 299 numshells, zat local
640 i_val=numshells)
641 numshells = MAX(1, numshells)
644 plane_distance(0, 0, 1, cell))*numshells
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_neighbor_lists.F | 300 numshells, zat local
641 i_val=numshells)
642 numshells = MAX(1, numshells)
645 plane_distance(0, 0, 1, cell))*numshells
|