| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_loc_utils.F | 1315 nmoloc = 0
1328 DO i = nmoloc(ispin), 1, -1
1335 ilast_intocc = nmoloc(ispin)
1337 nmoloc(ispin) = ilast_intocc
1390 DO i = 2, nmoloc(ispin)
1751 max_nmoloc = MAX(nmoloc(1), nmoloc(2))
1760 IF (nmoloc(ispin) < 1) THEN
1775 DO i = 1, nmoloc(ispin)
1785 DO i = 1, nmoloc(ispin)
1799 DO i = 1, nmoloc(ispin)
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| H A D | qs_loc_methods.F | 178 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc)
191 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, &
253 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, &
304 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc)
338 CALL cp_gemm('T', 'N', nmoloc, nmoloc, ncol, 0.5_dp, vectors, opvec, &
345 CALL cp_gemm('T', 'N', nmoloc, nmoloc, nao, 0.5_dp, vectors, opvec, &
396 SUBROUTINE centers_spreads_berry(qs_loc_env, zij, nmoloc, cell, weights, ispin, & argument
400 INTEGER, INTENT(IN) :: nmoloc local
437 CPASSERT(nstates >= nmoloc)
441 CPASSERT(SIZE(centers, 2) == nmoloc)
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| H A D | qs_linres_epr_utils.F | 90 natom, nmoloc, nspins, output_unit local
117 nmoloc = 0
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| H A D | qs_linres_nmr_utils.F | 82 nat_print, natom, nmoloc, nspins, & local
108 nmoloc = 0
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| H A D | xas_methods.F | 595 natom, ncubes, nelectron, nexc_atoms, nexc_search, nj, nk, nkind, nmo, nmoloc(2), & local
899 nmoloc = qs_loc_env%localized_wfn_control%nloc_states
900 CALL set_loc_wfn_lists(qs_loc_env%localized_wfn_control, nmoloc, n_mo, nspins, my_spin)
901 CALL set_loc_centers(qs_loc_env%localized_wfn_control, nmoloc, nspins)
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| H A D | qs_localization_methods.F | 1988 INTEGER :: handle, i, j, nao, nmoloc local
1995 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc)
2003 CALL cp_dbcsr_sm_fm_multiply(op_sm_set(j, i)%matrix, vectors, opvec, ncol=nmoloc)
2004 CALL cp_gemm("T", "N", nmoloc, nmoloc, nao, 1.0_dp, vectors, opvec, 0.0_dp, &
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| H A D | qs_linres_methods.F | 193 INTEGER :: iounit, ispin, istate, nmoloc(2) local
231 nmoloc(1:2) = 0
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| H A D | xas_tdp_methods.F | 1721 CALL centers_spreads_berry(qs_loc_env=qs_loc_env, zij=zij_fm_set, nmoloc=n_centers, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_loc_utils.F | 1287 nmoloc = 0
1300 DO i = nmoloc(ispin), 1, -1
1307 ilast_intocc = nmoloc(ispin)
1309 nmoloc(ispin) = ilast_intocc
1362 DO i = 2, nmoloc(ispin)
1723 max_nmoloc = MAX(nmoloc(1), nmoloc(2))
1732 IF (nmoloc(ispin) < 1) THEN
1747 DO i = 1, nmoloc(ispin)
1757 DO i = 1, nmoloc(ispin)
1771 DO i = 1, nmoloc(ispin)
[all …]
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| H A D | qs_loc_methods.F | 178 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc)
191 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, &
253 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, &
304 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc)
335 CALL cp_gemm('T', 'N', nmoloc, nmoloc, ncol, 0.5_dp, vectors, opvec, &
341 CALL cp_gemm('T', 'N', nmoloc, nmoloc, nao, 0.5_dp, vectors, opvec, &
391 SUBROUTINE centers_spreads_berry(qs_loc_env, zij, nmoloc, cell, weights, ispin, & argument
395 INTEGER, INTENT(IN) :: nmoloc local
432 CPASSERT(nstates >= nmoloc)
436 CPASSERT(SIZE(centers, 2) == nmoloc)
[all …]
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| H A D | qs_linres_epr_utils.F | 90 natom, nmoloc, nspins, output_unit local
117 nmoloc = 0
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| H A D | qs_linres_nmr_utils.F | 82 nat_print, natom, nmoloc, nspins, & local
108 nmoloc = 0
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| H A D | xas_methods.F | 595 natom, ncubes, nelectron, nexc_atoms, nexc_search, nj, nk, nkind, nmo, nmoloc(2), & local
899 nmoloc = qs_loc_env%localized_wfn_control%nloc_states
900 CALL set_loc_wfn_lists(qs_loc_env%localized_wfn_control, nmoloc, n_mo, nspins, my_spin)
901 CALL set_loc_centers(qs_loc_env%localized_wfn_control, nmoloc, nspins)
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| H A D | qs_localization_methods.F | 1988 INTEGER :: handle, i, j, nao, nmoloc local
1995 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc)
2003 CALL cp_dbcsr_sm_fm_multiply(op_sm_set(j, i)%matrix, vectors, opvec, ncol=nmoloc)
2004 CALL cp_gemm("T", "N", nmoloc, nmoloc, nao, 1.0_dp, vectors, opvec, 0.0_dp, &
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| H A D | qs_linres_methods.F | 182 INTEGER :: iounit, ispin, istate, nmoloc(2) local
220 nmoloc(1:2) = 0
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| H A D | xas_tdp_methods.F | 1725 CALL centers_spreads_berry(qs_loc_env=qs_loc_env, zij=zij_fm_set, nmoloc=n_centers, &
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