| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_tddfpt2_densities.F | 126 INTEGER :: handle, ispin, nao, nao_aux, nspins local
143 CALL cp_fm_get_info(sub_env%admm_A, nrow_global=nao_aux, ncol_global=nao)
147 CALL cp_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, sub_env%admm_A, &
149 CALL cp_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, sub_env%admm_A, wfm_aux_orb, &
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| H A D | qs_tddfpt2_operators.F | 519 INTEGER :: handle, ispin, ivect, nao, nao_aux, & local
543 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
557 CALL cp_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
559 … CALL cp_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%A, admm_env%work_aux_orb, &
574 CALL cp_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
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| H A D | response_solver.F | 159 INTEGER :: handle, iounit, ispin, nao, nao_aux, & local
265 nao_aux = admm_env%nao_aux_fit
268 CALL cp_gemm('N', 'N', nao_aux, nao, nao, &
271 CALL cp_gemm('N', 'T', nao_aux, nao_aux, nao, &
312 nao, nao_aux, natom, nder, nimages, & local
742 nao_aux = admm_env%nao_aux_fit
748 CALL cp_gemm('T', 'N', nao, nao, nao_aux, &
808 nao_aux = admm_env%nao_aux_fit
814 CALL cp_gemm('T', 'N', nao, nao, nao_aux, &
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| H A D | qs_tddfpt2_types.F | 263 nao_aux, ngroups, nspins local
298 CALL dbcsr_get_info(matrix_s_aux_fit(1)%matrix, nfullrows_total=nao_aux)
367 …CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao_aux, context=sub_env%blac…
371 …CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao, context=sub_env%blacs_en…
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| H A D | qs_linres_methods.F | 1560 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
1579 CALL cp_gemm('N', 'N', nao_aux, ncol, nao, 1.0_dp, admm_env%A, &
1581 CALL cp_gemm('N', 'N', nao_aux, ncol, nao, 1.0_dp, admm_env%A, &
1608 CALL cp_gemm('N', 'N', nao_aux, ncol, nao, 1.0_dp, admm_env%A, &
1612 CALL cp_gemm('T', 'N', nao, ncol, nao_aux, 1.0_dp, admm_env%A, &
1804 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
1816 CALL cp_gemm('N', 'N', nao_aux, ncol, nao, 1.0_dp, admm_env%A, &
1820 CALL cp_gemm('T', 'N', nao, ncol, nao_aux, 1.0_dp, admm_env%A, &
1877 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
1892 CALL cp_gemm('N', 'N', nao_aux, ncol, nao, 1.0_dp, admm_env%A, &
[all …]
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| H A D | qs_tddfpt2_subgroups.F | 176 INTEGER :: handle, ispin, nao, nao_aux, nmo_occ, & local
238 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux, ncol_global=nao)
239 …CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao, context=sub_env%blacs_en…
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| H A D | rpa_gw.F | 1869 ikp, nao_aux, ncol_local, nkind, nkp, & local
2007 CALL dbcsr_get_info(matrix_s_aux_aux(1)%matrix, nfullrows_total=nao_aux)
2009 nmo_for_aux_bas = FLOOR(frac_aux_mos*REAL(nao_aux, KIND=dp))
2013 nrow_global=nao_aux, &
2014 ncol_global=nao_aux, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_tddfpt2_methods.F | 663 nao_aux, ngroups, nspins local
691 CALL dbcsr_get_info(matrix_s_aux_fit(1)%matrix, nfullrows_total=nao_aux)
772 …CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao_aux, context=sub_env%blac…
2052 INTEGER :: handle, ispin, nao, nao_aux, nspins local
2069 CALL cp_fm_get_info(sub_env%admm_A, nrow_global=nao_aux, ncol_global=nao)
2073 CALL cp_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, sub_env%admm_A, &
2075 CALL cp_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, sub_env%admm_A, wfm_aux_orb, &
2147 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
2161 CALL cp_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
2163 … CALL cp_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%A, admm_env%work_aux_orb, &
[all …]
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| H A D | qs_tddfpt2_subgroups.F | 172 INTEGER :: handle, ispin, nao, nao_aux, nmo_occ, & local
233 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux, ncol_global=nao)
234 …CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao, context=sub_env%blacs_en…
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| H A D | rpa_gw.F | 2104 ikind, ikp, nao_aux, ncol_local, & local
2242 CALL dbcsr_get_info(matrix_s_aux_aux(1)%matrix, nfullrows_total=nao_aux)
2244 nmo_for_aux_bas = FLOOR(frac_aux_mos*REAL(nao_aux, KIND=dp))
2248 nrow_global=nao_aux, &
2249 ncol_global=nao_aux, &
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