Searched refs:mo_mo_fmstruct (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | et_coupling.F | 78 TYPE(cp_fm_struct_type), POINTER :: mo_mo_fmstruct local 87 NULLIFY (tmp2, SMO, rest_MO, mo_mo_fmstruct, rest_MO, energy, matrix_s, dft_control, para_env) 107 mo_mo_fmstruct => fm_pool_get_el_struct(mo_mo_fm_pools(1)%pool) 109 mo_mo_fmstruct => fm_pool_get_el_struct(mo_mo_fm_pools(i)%pool) 119 matrix_struct=mo_mo_fmstruct, & 122 matrix_struct=mo_mo_fmstruct, & 125 matrix_struct=mo_mo_fmstruct, & 130 matrix_struct=mo_mo_fmstruct, &
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H A D | qs_mom_methods.F | 391 TYPE(cp_fm_struct_type), POINTER :: ao_mo_fmstruct, mo_mo_fmstruct local 425 NULLIFY (blacs_env, mo_mo_fmstruct, scf_env%mom_overlap(ispin)%matrix) 428 … CALL cp_fm_struct_create(mo_mo_fmstruct, nrow_global=nmo, ncol_global=nmo, context=blacs_env) 429 CALL cp_fm_create(scf_env%mom_overlap(ispin)%matrix, mo_mo_fmstruct) 430 CALL cp_fm_struct_release(mo_mo_fmstruct)
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H A D | mixed_cdft_methods.F | 1209 density_matrix_diff, mo_mo_fmstruct, inverse_mat, mo_overlap, & 1304 NULLIFY (fm_struct_mo, mo_mo_fmstruct) 1356 CALL cp_fm_struct_create(mo_mo_fmstruct, nrow_global=nmo, ncol_global=nmo, & 1362 CALL cp_fm_create(matrix=inverse_mat, matrix_struct=mo_mo_fmstruct, & 1364 CALL cp_fm_create(matrix=Tinverse, matrix_struct=mo_mo_fmstruct, & 1383 CALL cp_fm_struct_release(mo_mo_fmstruct) 2080 TYPE(cp_fm_struct_type), POINTER :: mo_mo_fmstruct local 2167 CALL cp_fm_struct_create(mo_mo_fmstruct, nrow_global=nmo, ncol_global=nmo, & 2169 CALL cp_fm_create(matrix=mo_overlap_wfn, matrix_struct=mo_mo_fmstruct, & 2171 CALL cp_fm_create(matrix=inverse_mat, matrix_struct=mo_mo_fmstruct, & [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | et_coupling.F | 78 TYPE(cp_fm_struct_type), POINTER :: mo_mo_fmstruct local 87 NULLIFY (tmp2, SMO, rest_MO, mo_mo_fmstruct, rest_MO, energy, matrix_s, dft_control, para_env) 107 mo_mo_fmstruct => fm_pool_get_el_struct(mo_mo_fm_pools(1)%pool) 109 mo_mo_fmstruct => fm_pool_get_el_struct(mo_mo_fm_pools(i)%pool) 119 matrix_struct=mo_mo_fmstruct, & 122 matrix_struct=mo_mo_fmstruct, & 125 matrix_struct=mo_mo_fmstruct, & 130 matrix_struct=mo_mo_fmstruct, &
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H A D | qs_mom_methods.F | 391 TYPE(cp_fm_struct_type), POINTER :: ao_mo_fmstruct, mo_mo_fmstruct local 425 NULLIFY (blacs_env, mo_mo_fmstruct, scf_env%mom_overlap(ispin)%matrix) 428 … CALL cp_fm_struct_create(mo_mo_fmstruct, nrow_global=nmo, ncol_global=nmo, context=blacs_env) 429 CALL cp_fm_create(scf_env%mom_overlap(ispin)%matrix, mo_mo_fmstruct) 430 CALL cp_fm_struct_release(mo_mo_fmstruct)
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H A D | mixed_cdft_methods.F | 1208 density_matrix_diff, mo_mo_fmstruct, inverse_mat, mo_overlap, & 1303 NULLIFY (fm_struct_mo, mo_mo_fmstruct) 1355 CALL cp_fm_struct_create(mo_mo_fmstruct, nrow_global=nmo, ncol_global=nmo, & 1361 CALL cp_fm_create(matrix=inverse_mat, matrix_struct=mo_mo_fmstruct, & 1363 CALL cp_fm_create(matrix=Tinverse, matrix_struct=mo_mo_fmstruct, & 1382 CALL cp_fm_struct_release(mo_mo_fmstruct) 2079 TYPE(cp_fm_struct_type), POINTER :: mo_mo_fmstruct local 2166 CALL cp_fm_struct_create(mo_mo_fmstruct, nrow_global=nmo, ncol_global=nmo, & 2168 CALL cp_fm_create(matrix=mo_overlap_wfn, matrix_struct=mo_mo_fmstruct, & 2170 CALL cp_fm_create(matrix=inverse_mat, matrix_struct=mo_mo_fmstruct, & [all …]
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