Home
last modified time | relevance | path

Searched refs:admm_control (Results 1 – 20 of 20) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dadmm_dm_types.F60 SUBROUTINE admm_dm_create(admm_dm, admm_control, nspins, natoms) argument
62 TYPE(admm_control_type), POINTER :: admm_control local
71 admm_dm%purify = (admm_control%purification_method == do_admm_purify_mcweeny)
72 admm_dm%method = admm_control%method
73 admm_dm%eps_filter = admm_control%eps_filter
81 DO iblock = 1, SIZE(admm_control%blocks)
82 DO i = 1, SIZE(admm_control%blocks(iblock)%list)
83 iatom = admm_control%blocks(iblock)%list(i)
84 DO j = 1, SIZE(admm_control%blocks(iblock)%list)
85 jatom = admm_control%blocks(iblock)%list(j)
H A Dadmm_types.F327 admm_env%purification_method = admm_control%purification_method
328 admm_env%scaling_model = admm_control%scaling_model
329 admm_env%aux_exch_func = admm_control%aux_exch_func
334 admm_env%aux_exch_func_param = admm_control%aux_exch_func_param
335 admm_env%aux_x_param(:) = admm_control%aux_x_param(:)
338 (admm_control%method == do_admm_blocked_projection)) THEN
342 DO iblock = 1, SIZE(admm_control%blocks)
343 DO i = 1, SIZE(admm_control%blocks(iblock)%list)
344 iatom = admm_control%blocks(iblock)%list(i)
345 DO j = 1, SIZE(admm_control%blocks(iblock)%list)
[all …]
H A Dcp_control_types.F477 TYPE(admm_control_type), POINTER :: admm_control component
796 NULLIFY (dft_control%admm_control)
845 CALL admm_control_release(dft_control%admm_control)
1178 SUBROUTINE admm_control_create(admm_control) argument
1179 TYPE(admm_control_type), POINTER :: admm_control local
1184 CPASSERT(.NOT. ASSOCIATED(admm_control))
1185 ALLOCATE (admm_control)
1193 SUBROUTINE admm_control_release(admm_control) argument
1194 TYPE(admm_control_type), POINTER :: admm_control local
1199 IF (ASSOCIATED(admm_control)) THEN
[all …]
H A Dcp_control_utils.F231 CALL admm_control_create(dft_control%admm_control)
236 dft_control%admm_control%purification_method = method_id
239 dft_control%admm_control%method = method_id
242 dft_control%admm_control%scaling_model = method_id
245 dft_control%admm_control%aux_exch_func = method_id
248 dft_control%admm_control%aux_exch_func_param = .FALSE.
259 CALL read_admm_block_list(dft_control%admm_control, dft_section)
2058 SUBROUTINE read_admm_block_list(admm_control, dft_section) argument
2073 ALLOCATE (admm_control%blocks(n_rep))
2079 ALLOCATE (admm_control%blocks(irep)%list(list_size))
[all …]
H A Drtp_admm_methods.F126 CALL rtp_admm_fit_mo_coeffs(qs_env, admm_env, dft_control%admm_control, para_env, &
207 …SUBROUTINE rtp_admm_fit_mo_coeffs(qs_env, admm_env, admm_control, para_env, matrix_s_aux_fit, matr… argument
212 TYPE(admm_control_type), POINTER :: admm_control local
236 CALL admm_env_create(admm_env, admm_control, mos, mos_aux_fit, &
242 IF (admm_control%method /= do_admm_basis_projection) THEN
310 … CALL admm_env_create(admm_env, dft_control%admm_control, mos, mos_aux_fit, para_env, natoms)
H A Doptbas_fenv_manipulation.F379 CALL admm_env_create(qs_env%admm_env, dft_control%admm_control, mos, mos_aux_fit, &
H A Dqs_linres_methods.F1546 IF (dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
1549 IF (dft_control%admm_control%scaling_model /= do_admm_exch_scaling_none) THEN
1552 IF (dft_control%admm_control%method /= do_admm_basis_projection) THEN
1739 IF (dft_control%admm_control%aux_exch_func == do_admm_aux_exch_func_none) THEN
2065 IF (dft_control%admm_control%aux_exch_func /= do_admm_aux_exch_func_none) THEN
H A Dhfx_admm_utils.F183 CALL admm_env_create(admm_env, dft_control%admm_control, mos, mos_aux_fit, &
205 CALL admm_dm_create(admm_dm, dft_control%admm_control, nspins=nspins, natoms=natoms)
H A Dqs_core_hamiltonian.F239 IF (dft_control%admm_control%purification_method /= do_admm_purify_none) &
H A Dresponse_solver.F637 IF (dft_control%admm_control%aux_exch_func == do_admm_aux_exch_func_none) THEN
H A Dmp2.F1335 CPASSERT(dft_control%admm_control%method == do_admm_basis_projection)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dadmm_dm_types.F60 SUBROUTINE admm_dm_create(admm_dm, admm_control, nspins, natoms) argument
62 TYPE(admm_control_type), POINTER :: admm_control local
71 admm_dm%purify = (admm_control%purification_method == do_admm_purify_mcweeny)
72 admm_dm%method = admm_control%method
73 admm_dm%eps_filter = admm_control%eps_filter
81 DO iblock = 1, SIZE(admm_control%blocks)
82 DO i = 1, SIZE(admm_control%blocks(iblock)%list)
83 iatom = admm_control%blocks(iblock)%list(i)
84 DO j = 1, SIZE(admm_control%blocks(iblock)%list)
85 jatom = admm_control%blocks(iblock)%list(j)
H A Dadmm_types.F300 admm_env%purification_method = admm_control%purification_method
301 admm_env%scaling_model = admm_control%scaling_model
302 admm_env%aux_exch_func = admm_control%aux_exch_func
307 admm_env%aux_exch_func_param = admm_control%aux_exch_func_param
308 admm_env%aux_x_param(:) = admm_control%aux_x_param(:)
311 (admm_control%method == do_admm_blocked_projection)) THEN
315 DO iblock = 1, SIZE(admm_control%blocks)
316 DO i = 1, SIZE(admm_control%blocks(iblock)%list)
317 iatom = admm_control%blocks(iblock)%list(i)
318 DO j = 1, SIZE(admm_control%blocks(iblock)%list)
[all …]
H A Dcp_control_types.F455 TYPE(admm_control_type), POINTER :: admm_control component
768 NULLIFY (dft_control%admm_control)
817 CALL admm_control_release(dft_control%admm_control)
1142 SUBROUTINE admm_control_create(admm_control) argument
1143 TYPE(admm_control_type), POINTER :: admm_control local
1148 CPASSERT(.NOT. ASSOCIATED(admm_control))
1149 ALLOCATE (admm_control)
1157 SUBROUTINE admm_control_release(admm_control) argument
1158 TYPE(admm_control_type), POINTER :: admm_control local
1163 IF (ASSOCIATED(admm_control)) THEN
[all …]
H A Dcp_control_utils.F229 CALL admm_control_create(dft_control%admm_control)
234 dft_control%admm_control%purification_method = method_id
237 dft_control%admm_control%method = method_id
240 dft_control%admm_control%scaling_model = method_id
243 dft_control%admm_control%aux_exch_func = method_id
246 dft_control%admm_control%aux_exch_func_param = .FALSE.
257 CALL read_admm_block_list(dft_control%admm_control, dft_section)
2016 SUBROUTINE read_admm_block_list(admm_control, dft_section) argument
2031 ALLOCATE (admm_control%blocks(n_rep))
2037 ALLOCATE (admm_control%blocks(irep)%list(list_size))
[all …]
H A Drtp_admm_methods.F119 CALL rtp_admm_fit_mo_coeffs(qs_env, admm_env, dft_control%admm_control, para_env, &
199 …SUBROUTINE rtp_admm_fit_mo_coeffs(qs_env, admm_env, admm_control, para_env, matrix_s_aux_fit, matr… argument
204 TYPE(admm_control_type), POINTER :: admm_control local
228 CALL admm_env_create(admm_env, admm_control, mos, mos_aux_fit, &
234 IF (admm_control%method /= do_admm_basis_projection) THEN
302 … CALL admm_env_create(admm_env, dft_control%admm_control, mos, mos_aux_fit, para_env, natoms)
H A Dhfx_admm_utils.F161 dft_control%admm_control%aux_exch_func .NE. do_admm_aux_exch_func_none) THEN
173 CALL admm_env_create(admm_env, dft_control%admm_control, mos, mos_aux_fit, &
182 CALL admm_dm_create(admm_dm, dft_control%admm_control, nspins=nspins, natoms=natoms)
H A Doptbas_fenv_manipulation.F379 CALL admm_env_create(qs_env%admm_env, dft_control%admm_control, mos, mos_aux_fit, &
H A Dqs_core_hamiltonian.F239 IF (dft_control%admm_control%purification_method /= do_admm_purify_none) &
H A Dmp2.F1334 CPASSERT(dft_control%admm_control%method == do_admm_basis_projection)