/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | admm_dm_types.F | 60 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)
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H A D | admm_types.F | 327 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 …]
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H A D | cp_control_types.F | 477 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 …]
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H A D | cp_control_utils.F | 231 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 …]
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H A D | rtp_admm_methods.F | 126 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)
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H A D | optbas_fenv_manipulation.F | 379 CALL admm_env_create(qs_env%admm_env, dft_control%admm_control, mos, mos_aux_fit, &
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H A D | qs_linres_methods.F | 1546 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
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H A D | hfx_admm_utils.F | 183 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)
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H A D | qs_core_hamiltonian.F | 239 IF (dft_control%admm_control%purification_method /= do_admm_purify_none) &
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H A D | response_solver.F | 637 IF (dft_control%admm_control%aux_exch_func == do_admm_aux_exch_func_none) THEN
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H A D | mp2.F | 1335 CPASSERT(dft_control%admm_control%method == do_admm_basis_projection)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | admm_dm_types.F | 60 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)
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H A D | admm_types.F | 300 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 …]
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H A D | cp_control_types.F | 455 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 …]
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H A D | cp_control_utils.F | 229 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 …]
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H A D | rtp_admm_methods.F | 119 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)
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H A D | hfx_admm_utils.F | 161 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)
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H A D | optbas_fenv_manipulation.F | 379 CALL admm_env_create(qs_env%admm_env, dft_control%admm_control, mos, mos_aux_fit, &
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H A D | qs_core_hamiltonian.F | 239 IF (dft_control%admm_control%purification_method /= do_admm_purify_none) &
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H A D | mp2.F | 1334 CPASSERT(dft_control%admm_control%method == do_admm_basis_projection)
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