Searched refs:mo_overlap (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | mixed_cdft_methods.F | 1190 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: mo_overlap local
1209 density_matrix_diff, mo_mo_fmstruct, inverse_mat, mo_overlap, &
1265 ALLOCATE (mo_overlap(npermutations), S_det(npermutations, nspins))
1270 NULLIFY (mo_overlap(istate)%matrix)
1367 CALL cp_fm_create(matrix=mo_overlap(istate)%matrix, matrix_struct=mo_mo_fmstruct, &
1409 tmp2, 0.0_dp, mo_overlap(ipermutation)%matrix)
1411 CALL cp_fm_write_formatted(mo_overlap(ipermutation)%matrix, mounit, &
1438 CALL cp_fm_invert(mo_overlap(ipermutation)%matrix, inverse_mat, &
1458 CALL cp_fm_invert(mo_overlap(ipermutation)%matrix, inverse_mat, &
1533 CALL cp_fm_release(mo_overlap(ipermutation)%matrix)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | mixed_cdft_methods.F | 1189 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: mo_overlap local
1208 density_matrix_diff, mo_mo_fmstruct, inverse_mat, mo_overlap, &
1264 ALLOCATE (mo_overlap(npermutations), S_det(npermutations, nspins))
1269 NULLIFY (mo_overlap(istate)%matrix)
1366 CALL cp_fm_create(matrix=mo_overlap(istate)%matrix, matrix_struct=mo_mo_fmstruct, &
1408 tmp2, 0.0_dp, mo_overlap(ipermutation)%matrix)
1410 CALL cp_fm_write_formatted(mo_overlap(ipermutation)%matrix, mounit, &
1437 CALL cp_fm_invert(mo_overlap(ipermutation)%matrix, inverse_mat, &
1457 CALL cp_fm_invert(mo_overlap(ipermutation)%matrix, inverse_mat, &
1532 CALL cp_fm_release(mo_overlap(ipermutation)%matrix)
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