/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
H A D | rt_hfx_utils.F | 59 POINTER :: sab_aux, sab_orb local 64 NULLIFY (ks_env, matrix_s, matrix_ks_im, dft_control, sab_orb, rtp, rho, rho_ao_im) 74 sab_orb=sab_orb) 77 CALL rebuild_matrices(rho_ao_im, matrix_ks_im, sab_orb, matrix_s, & 107 SUBROUTINE rebuild_matrices(matrix_p, matrix_ks, sab_orb, matrix_s, nspins) argument 110 POINTER :: sab_orb local 128 CALL cp_dbcsr_alloc_block_from_nbl(matrix_p(i)%matrix, sab_orb) 141 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks(i)%matrix, sab_orb)
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/dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
H A D | rt_hfx_utils.F | 59 POINTER :: sab_aux, sab_orb local 64 NULLIFY (ks_env, matrix_s, matrix_ks_im, dft_control, sab_orb, rtp, rho, rho_ao_im) 74 sab_orb=sab_orb) 77 CALL rebuild_matrices(rho_ao_im, matrix_ks_im, sab_orb, matrix_s, & 107 SUBROUTINE rebuild_matrices(matrix_p, matrix_ks, sab_orb, matrix_s, nspins) argument 110 POINTER :: sab_orb local 128 CALL cp_dbcsr_alloc_block_from_nbl(matrix_p(i)%matrix, sab_orb) 141 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks(i)%matrix, sab_orb)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_commutators.F | 67 POINTER :: sab_orb, sap_ppnl local 72 NULLIFY (sab_orb, sap_ppnl) 73 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb, sap_ppnl=sap_ppnl) 85 CALL cp_dbcsr_alloc_block_from_nbl(matrix_hr(ir)%matrix, sab_orb) 89 CALL build_com_tr_matrix(matrix_hr, qs_kind_set, "ORB", sab_orb) 90 CALL build_com_rpnl(matrix_hr, qs_kind_set, sab_orb, sap_ppnl, eps_ppnl)
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H A D | kg_environment_types.F | 44 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: sab_orb component 71 DIMENSION(:), POINTER :: sab_orb, sac_ppl, sap_ppnl component 165 DO iab = 1, SIZE(kg_env%subset(isub)%sab_orb) 166 CALL deallocate_neighbor_list_set(kg_env%subset(isub)%sab_orb(iab)%neighbor_list_set) 168 DEALLOCATE (kg_env%subset(isub)%sab_orb) 198 IF (ASSOCIATED(kg_env%ec_env%sab_orb)) THEN 199 DO iab = 1, SIZE(kg_env%ec_env%sab_orb) 200 CALL deallocate_neighbor_list_set(kg_env%ec_env%sab_orb(iab)%neighbor_list_set) 202 DEALLOCATE (kg_env%ec_env%sab_orb)
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H A D | qs_core_hamiltonian.F | 179 sab_orb, sap_oce local 252 NULLIFY (sab_orb) 253 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb) 280 sab_nl=sab_orb, calculate_forces=.TRUE., & 287 sab_nl=sab_orb, calculate_forces=.TRUE., & 310 sab_nl=sab_orb) 316 sab_nl=sab_orb, & 351 CALL cp_dbcsr_alloc_block_from_nbl(matrix_h(1, img)%matrix, sab_orb) 461 POINTER :: sab_orb, sac_ae, sac_ppl, sap_ppnl local 494 NULLIFY (sab_orb, sac_ae, sac_ppl, sap_ppnl) [all …]
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H A D | kg_environment.F | 170 NULLIFY (kg_env%ec_env%sab_orb, kg_env%ec_env%sac_ppl, kg_env%ec_env%sap_ppnl) 426 SUBROUTINE kg_build_neighborlist(qs_env, sab_orb, sac_kin, & argument 430 OPTIONAL, POINTER :: sab_orb, sac_kin local 506 IF (PRESENT(sab_orb)) THEN 510 CALL build_neighbor_lists(sab_orb, particle_set, atom2d, cell, pair_radius, & 514 CALL build_neighbor_lists(sab_orb, particle_set, atom2d, cell, pair_radius, & 520 … CALL write_neighbor_lists(sab_orb, particle_set, cell, para_env, neighbor_list_section, & 523 … CALL write_neighbor_lists(sab_orb, particle_set, cell, para_env, neighbor_list_section, & 840 DO iab = 1, SIZE(kg_env%subset(isub)%sab_orb) 843 DEALLOCATE (kg_env%subset(isub)%sab_orb) [all …]
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H A D | qs_energy_init.F | 181 CALL kg_build_neighborlist(qs_env, sab_orb=kg_env%sab_orb_full) 200 … CALL kg_build_neighborlist(qs_env, sab_orb=kg_env%subset(isubset)%sab_orb, molecular=.TRUE., & 214 … CALL kg_build_neighborlist(qs_env, sab_orb=kg_env%subset(isubset)%sab_orb, molecular=.TRUE., & 220 CALL kg_build_neighborlist(qs_env, sab_orb=soo_list, molecular=.TRUE.)
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H A D | qs_fermi_contact.F | 102 POINTER :: sab_orb local 109 NULLIFY (cell, sab_orb, qs_kind_set, particle_set, para_env) 118 sab_orb=sab_orb, & 154 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
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H A D | kg_energy_corrections.F | 223 POINTER :: sab_orb, sac_ppl, sap_ppnl local 250 NULLIFY (sab_orb, sac_ppl, sap_ppnl) 251 sab_orb => ec_env%sab_orb 263 sab_nl=sab_orb) 268 sab_nl=sab_orb, & 275 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_h(1, 1)%matrix, sab_orb) 288 qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ppl, & 356 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_ks(ispin, 1)%matrix, ec_env%sab_orb) 589 CALL cp_dbcsr_alloc_block_from_nbl(pmat(ispin, 1)%matrix, ec_env%sab_orb) 918 CALL build_neighbor_lists(ec_env%sab_orb, particle_set, atom2d, cell, pair_radius, & [all …]
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H A D | qs_tddfpt2_subgroups.F | 125 DIMENSION(:), POINTER :: sab_aux_fit, sab_orb component 262 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit) 276 …CALL tddfpt_build_tasklist(task_list=sub_env%task_list_orb, sab=sub_env%sab_orb, basis_type="ORB",… 291 …CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, sab_orb=sub_env%sab_orb, task_list=sub_env%… 330 IF (ASSOCIATED(sub_env%sab_orb)) THEN 331 DO i = SIZE(sub_env%sab_orb), 1, -1 332 CALL deallocate_neighbor_list_set(sub_env%sab_orb(i)%neighbor_list_set) 334 DEALLOCATE (sub_env%sab_orb)
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H A D | qs_ks_types.F | 183 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: sab_orb => Null(), & component 359 sab_orb, sab_aux_fit, sab_aux_fit_asymm, & argument 387 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_aux_fit, & local 473 IF (PRESENT(sab_orb)) sab_orb => ks_env%sab_orb 614 sab_orb, sab_aux_fit, sab_aux_fit_asymm, & argument 637 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_aux_fit, & local 700 IF (PRESENT(sab_orb)) ks_env%sab_orb => sab_orb 854 CALL release_sab(ks_env%sab_orb)
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H A D | qs_mixing_utils.F | 133 POINTER :: sab_orb local 138 NULLIFY (matrix_s, dft_control, sab_orb, refmatrix, rho_atom) 140 sab_orb=sab_orb, & 158 CALL cp_dbcsr_alloc_block_from_nbl(p_mix_new(i, ic)%matrix, sab_orb) 175 CALL cp_dbcsr_alloc_block_from_nbl(p_delta(i, ic)%matrix, sab_orb) 258 … CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_in(i, ic)%matrix, sab_orb) 267 CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_mix, sab_orb) 325 … CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_in_buffer(ispin, ic, i)%matrix, sab_orb) 375 CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_res, sab_orb) 386 … CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_in_old(i, ic)%matrix, sab_orb) [all …]
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H A D | qs_elec_field.F | 103 POINTER :: sab_orb local 110 NULLIFY (cell, sab_orb, qs_kind_set, particle_set, para_env) 120 sab_orb=sab_orb, & 157 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_commutators.F | 67 POINTER :: sab_orb, sap_ppnl local 72 NULLIFY (sab_orb, sap_ppnl) 73 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb, sap_ppnl=sap_ppnl) 85 CALL cp_dbcsr_alloc_block_from_nbl(matrix_hr(ir)%matrix, sab_orb) 89 CALL build_com_tr_matrix(matrix_hr, qs_kind_set, "ORB", sab_orb) 90 CALL build_com_rpnl(matrix_hr, qs_kind_set, sab_orb, sap_ppnl, eps_ppnl)
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H A D | qs_core_hamiltonian.F | 179 sab_orb, sap_oce local 252 NULLIFY (sab_orb) 253 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb) 280 sab_nl=sab_orb, calculate_forces=.TRUE., & 287 sab_nl=sab_orb, calculate_forces=.TRUE., & 308 sab_nl=sab_orb) 314 sab_nl=sab_orb, & 349 CALL cp_dbcsr_alloc_block_from_nbl(matrix_h(1, img)%matrix, sab_orb) 459 POINTER :: sab_orb, sac_ae, sac_ppl, sap_ppnl local 492 NULLIFY (sab_orb, sac_ae, sac_ppl, sap_ppnl) [all …]
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H A D | qs_moments.F | 157 NULLIFY (qs_kind_set, cell, particle_set, sab_orb) 162 NULLIFY (qs_kind_set, particle_set, sab_orb, cell) 166 sab_orb=sab_orb) 197 CALL neighbor_list_iterator_create(nl_iterator, sab_orb) 888 NULLIFY (qs_kind_set, particle_set, sab_orb, cell) 892 sab_orb=sab_orb) 1078 sab_orb=sab_orb) 1821 sab_all=sab_orb) 1980 NULLIFY (sab_orb) 1981 CALL get_qs_env(qs_env, sab_orb=sab_orb) [all …]
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H A D | qs_energy_init.F | 181 CALL kg_build_neighborlist(qs_env, sab_orb=kg_env%sab_orb_full) 200 … CALL kg_build_neighborlist(qs_env, sab_orb=kg_env%subset(isubset)%sab_orb, molecular=.TRUE., & 214 … CALL kg_build_neighborlist(qs_env, sab_orb=kg_env%subset(isubset)%sab_orb, molecular=.TRUE., & 220 CALL kg_build_neighborlist(qs_env, sab_orb=soo_list, molecular=.TRUE.)
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H A D | qs_tddfpt2_subgroups.F | 127 DIMENSION(:), POINTER :: sab_aux_fit, sab_orb component 268 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit) 282 …CALL tddfpt_build_tasklist(task_list=sub_env%task_list_orb, sab=sub_env%sab_orb, basis_type="ORB",… 301 sab_orb=sub_env%sab_orb, task_list=sub_env%task_list_orb) 310 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit) 317 …CALL tddfpt_build_tasklist(task_list=sub_env%task_list_orb, sab=sub_env%sab_orb, basis_type="ORB",… 323 CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, sab_orb=sub_env%sab_orb) 357 CALL release_neighbor_list_sets(sub_env%sab_orb)
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H A D | qs_fermi_contact.F | 102 POINTER :: sab_orb local 109 NULLIFY (cell, sab_orb, qs_kind_set, particle_set, para_env) 118 sab_orb=sab_orb, & 154 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
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H A D | kg_environment.F | 296 SUBROUTINE kg_build_neighborlist(qs_env, sab_orb, sac_kin, & argument 300 OPTIONAL, POINTER :: sab_orb, sac_kin local 376 IF (PRESENT(sab_orb)) THEN 380 CALL build_neighbor_lists(sab_orb, particle_set, atom2d, cell, pair_radius, & 384 CALL build_neighbor_lists(sab_orb, particle_set, atom2d, cell, pair_radius, & 390 … CALL write_neighbor_lists(sab_orb, particle_set, cell, para_env, neighbor_list_section, & 393 … CALL write_neighbor_lists(sab_orb, particle_set, cell, para_env, neighbor_list_section, & 709 CALL release_neighbor_list_sets(kg_env%subset(isub)%sab_orb) 724 NULLIFY (kg_env%subset(i)%sab_orb)
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H A D | qs_ks_types.F | 183 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: sab_orb => Null(), & component 359 sab_orb, sab_aux_fit, sab_aux_fit_asymm, & argument 387 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_aux_fit, & local 473 IF (PRESENT(sab_orb)) sab_orb => ks_env%sab_orb 614 sab_orb, sab_aux_fit, sab_aux_fit_asymm, & argument 637 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_aux_fit, & local 700 IF (PRESENT(sab_orb)) ks_env%sab_orb => sab_orb 854 CALL release_neighbor_list_sets(ks_env%sab_orb)
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H A D | kg_environment_types.F | 43 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: sab_orb component 70 DIMENSION(:), POINTER :: sab_orb, sac_ppl, sap_ppnl component 151 CALL release_neighbor_list_sets(kg_env%subset(isub)%sab_orb)
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H A D | energy_corrections.F | 416 NULLIFY (sab_orb, sac_ppl, sap_ppnl) 417 sab_orb => ec_env%sab_orb 428 sab_nl=sab_orb) 432 sab_nl=sab_orb) 438 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_h(1, 1)%matrix, sab_orb) 671 NULLIFY (sab_orb, sac_ppl, sap_ppnl) 672 sab_orb => ec_env%sab_orb 681 CALL cp_dbcsr_alloc_block_from_nbl(scrm(1, 1)%matrix, sab_orb) 697 sab_nl=sab_orb, calculate_forces=.TRUE., & 708 sab_nl=sab_orb, calculate_forces=.TRUE., & [all …]
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H A D | qs_mixing_utils.F | 133 POINTER :: sab_orb local 138 NULLIFY (matrix_s, dft_control, sab_orb, refmatrix, rho_atom) 140 sab_orb=sab_orb, & 158 CALL cp_dbcsr_alloc_block_from_nbl(p_mix_new(i, ic)%matrix, sab_orb) 175 CALL cp_dbcsr_alloc_block_from_nbl(p_delta(i, ic)%matrix, sab_orb) 258 … CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_in(i, ic)%matrix, sab_orb) 267 CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_mix, sab_orb) 325 … CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_in_buffer(ispin, ic, i)%matrix, sab_orb) 375 CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_res, sab_orb) 386 … CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_in_old(i, ic)%matrix, sab_orb) [all …]
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H A D | qs_spin_orbit.F | 102 POINTER :: sab_orb local 109 NULLIFY (cell, sab_orb, qs_kind_set, particle_set, para_env) 119 sab_orb=sab_orb, & 154 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
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