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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/
H A Drt_hfx_utils.F59 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/emd/
H A Drt_hfx_utils.F59 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_commutators.F67 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)
H A Dkg_environment_types.F44 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)
H A Dqs_core_hamiltonian.F179 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 …]
H A Dkg_environment.F170 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 …]
H A Dqs_energy_init.F181 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.)
H A Dqs_fermi_contact.F102 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)
H A Dkg_energy_corrections.F223 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 …]
H A Dqs_tddfpt2_subgroups.F125 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)
H A Dqs_ks_types.F183 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)
H A Dqs_mixing_utils.F133 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 …]
H A Dqs_elec_field.F103 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)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_commutators.F67 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)
H A Dqs_core_hamiltonian.F179 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 …]
H A Dqs_moments.F157 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 …]
H A Dqs_energy_init.F181 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.)
H A Dqs_tddfpt2_subgroups.F127 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)
H A Dqs_fermi_contact.F102 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)
H A Dkg_environment.F296 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)
H A Dqs_ks_types.F183 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)
H A Dkg_environment_types.F43 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)
H A Denergy_corrections.F416 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 …]
H A Dqs_mixing_utils.F133 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 …]
H A Dqs_spin_orbit.F102 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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