/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_density_mixing_types.F | 127 ALLOCATE (mixing_store) 129 mixing_store%ref_count = 1 130 mixing_store%nbuffer = 0 132 mixing_store%ncall = 0 133 mixing_store%alpha = 1.0_dp 135 mixing_store%beta = 1.0_dp 145 NULLIFY (mixing_store%fmat) 146 NULLIFY (mixing_store%gmat) 166 NULLIFY (mixing_store%paw) 241 mixing_store%ref_count = mixing_store%ref_count - 1 [all …]
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H A D | qs_mixing_utils.F | 196 mixing_store%ncall = 0 200 IF (ASSOCIATED(mixing_store%atlist)) DEALLOCATE (mixing_store%atlist) 212 IF (ASSOCIATED(mixing_store%acharge)) DEALLOCATE (mixing_store%acharge) 214 IF (ASSOCIATED(mixing_store%dacharge)) DEALLOCATE (mixing_store%dacharge) 218 IF (ASSOCIATED(mixing_store%pulay_matrix)) DEALLOCATE (mixing_store%pulay_matrix) 222 IF (ASSOCIATED(mixing_store%abroy)) DEALLOCATE (mixing_store%abroy) 225 IF (ASSOCIATED(mixing_store%wbroy)) DEALLOCATE (mixing_store%wbroy) 228 IF (ASSOCIATED(mixing_store%dfbroy)) DEALLOCATE (mixing_store%dfbroy) 231 IF (ASSOCIATED(mixing_store%ubroy)) DEALLOCATE (mixing_store%ubroy) 537 mixing_store%ig_max = ng [all …]
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H A D | qs_charge_mixing.F | 58 mixing_store%ncall = mixing_store%ncall + 1 184 mixing_store%wbroy(i) = mixing_store%wbroy(i + 1) 185 mixing_store%dfbroy(:, :, i) = mixing_store%dfbroy(:, :, i + 1) 186 mixing_store%ubroy(:, :, i) = mixing_store%ubroy(:, :, i + 1) 190 mixing_store%abroy(i, j) = mixing_store%abroy(i + 1, j + 1) 202 mixing_store%wbroy(nv) = SQRT(mixing_store%wbroy(nv)) 204 mixing_store%wbroy(nv) = wfac/mixing_store%wbroy(nv) 208 IF (mixing_store%wbroy(nv) < minw) mixing_store%wbroy(nv) = minw 215 mixing_store%dfbroy(:, :, nv) = wdf*mixing_store%dfbroy(:, :, nv) 219 wfac = SUM(mixing_store%dfbroy(:, :, i)*mixing_store%dfbroy(:, :, nv)) [all …]
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H A D | qs_gspace_mixing.F | 254 f_mix = mixing_store%alpha*mixing_store%kerker_factor(ig) 358 mixing_store%ncall = mixing_store%ncall + 1 392 mixing_store%pulay_matrix(jb, ib) = mixing_store%pulay_matrix(jb, ib) + & 400 mixing_store%pulay_matrix(ib, jb) = mixing_store%pulay_matrix(jb, ib) 612 mixing_store%ncall = mixing_store%ncall + 1 639 mixing_store%rhoin_old(ispin)%cc(ig) = mixing_store%rhoin(ispin)%cc(ig) 795 mixing_store%rhoin_old(ispin)%cc(ig) = mixing_store%rhoin(ispin)%cc(ig) 927 wc = mixing_store%wc 931 mixing_store%ncall = mixing_store%ncall + 1 1167 mixing_store%rhoin_old(ispin)%cc(ig) = mixing_store%rhoin(ispin)%cc(ig) [all …]
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H A D | qs_scf_types.F | 90 TYPE(mixing_storage_type), POINTER :: mixing_store component 105 TYPE(mixing_storage_type), POINTER :: mixing_store component 183 NULLIFY (scf_env%mixing_store) 344 IF (ASSOCIATED(scf_env%mixing_store)) THEN 345 CALL mixing_storage_release(scf_env%mixing_store) 520 NULLIFY (subspace_env%mixing_store) 540 CALL mixing_storage_create(subspace_env%mixing_store, mixing_section, & 581 IF (ASSOCIATED(subspace_env%mixing_store)) THEN 582 CALL mixing_storage_release(subspace_env%mixing_store)
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H A D | dm_ls_scf_qs.F | 609 IF (iscf .GT. MAX(ls_scf_env%mixing_store%nskip_mixing, 1)) THEN 611 ls_scf_env%mixing_store, rho, para_env, & 617 " Using ALPHA=", ls_scf_env%mixing_store%alpha, & 618 " to mix rho: method=", ls_scf_env%mixing_store%iter_method, ", iscf=", iscf 620 " rho_nw=", ls_scf_env%mixing_store%alpha, "*rho + ", & 621 1.0_dp - ls_scf_env%mixing_store%alpha, "*rho_old" 744 mixing_store=ls_scf_env%mixing_store) 748 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, & 751 CALL charge_mixing_init(ls_scf_env%mixing_store) 755 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, &
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H A D | dm_ls_scf_types.F | 140 TYPE(mixing_storage_type), POINTER :: mixing_store component 204 IF (ASSOCIATED(ls_scf_env%mixing_store)) THEN 205 CALL mixing_storage_release(ls_scf_env%mixing_store)
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H A D | qs_scf_diagonalization.F | 208 scf_env%iter_param = scf_env%mixing_store%alpha 212 scf_env%iter_method = TRIM(scf_env%mixing_store%iter_method)//"/Diag." 683 scf_env%p_delta, nspin, subspace_env%mixing_store) 689 CALL charge_mixing_init(subspace_env%mixing_store) 938 scf_env%iter_param = scf_env%mixing_store%alpha 1032 scf_env%iter_param = scf_env%mixing_store%alpha 1251 scf_env%iter_param = scf_env%mixing_store%alpha 1252 scf_env%iter_method = TRIM(scf_env%mixing_store%iter_method)//"/Diag." 1417 scf_env%iter_method = TRIM(scf_env%mixing_store%iter_method)//"/Lanc." 1596 scf_env%iter_param = scf_env%mixing_store%alpha [all …]
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H A D | qs_scf_initialization.F | 250 IF (ASSOCIATED(scf_env%mixing_store)) THEN 256 IF (ASSOCIATED(scf_env%mixing_store%rhoin)) THEN 258 CALL mixing_storage_release(scf_env%mixing_store) 408 scf_env%mixing_store) 726 IF (.NOT. ASSOCIATED(scf_env%mixing_store)) & 747 scf_env%p_mix_alpha = scf_env%mixing_store%alpha 748 IF (scf_env%mixing_store%beta == 0.0_dp) THEN 754 scf_env%p_mix_alpha = scf_env%mixing_store%alpha 1157 CALL mixing_init(scf_env%mixing_method, rho, scf_env%mixing_store, & 1160 CALL charge_mixing_init(scf_env%mixing_store) [all …]
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H A D | qs_scf_loop_utils.F | 303 scf_env%iter_param = scf_env%mixing_store%alpha 304 scf_env%iter_method = TRIM(scf_env%mixing_store%iter_method)//"/Diag." 437 … scf_env%mixing_store, rho_ao_kp, para_env, scf_env%iter_delta, scf_env%iter_count, & 567 CALL scf_env_density_mixing(scf_env%p_mix_new, scf_env%mixing_store, & 615 CALL gspace_mixing(qs_env, scf_env%mixing_method, scf_env%mixing_store, rho, &
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H A D | qs_scf_methods.F | 94 SUBROUTINE scf_env_density_mixing(p_mix_new, mixing_store, rho_ao, para_env, & argument 97 TYPE(mixing_storage_type), POINTER :: mixing_store local 117 my_p_mix = mixing_store%alpha 118 IF (my_diis .OR. iter_count < mixing_store%nskip_mixing) THEN
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H A D | dm_ls_scf_create.F | 137 NULLIFY (ls_scf_env%mixing_store) 139 CALL mixing_storage_create(ls_scf_env%mixing_store, mixing_section, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_density_mixing_types.F | 127 ALLOCATE (mixing_store) 129 mixing_store%ref_count = 1 130 mixing_store%nbuffer = 0 132 mixing_store%ncall = 0 133 mixing_store%alpha = 1.0_dp 135 mixing_store%beta = 1.0_dp 145 NULLIFY (mixing_store%fmat) 146 NULLIFY (mixing_store%gmat) 166 NULLIFY (mixing_store%paw) 241 mixing_store%ref_count = mixing_store%ref_count - 1 [all …]
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H A D | qs_mixing_utils.F | 196 mixing_store%ncall = 0 200 IF (ASSOCIATED(mixing_store%atlist)) DEALLOCATE (mixing_store%atlist) 212 IF (ASSOCIATED(mixing_store%acharge)) DEALLOCATE (mixing_store%acharge) 214 IF (ASSOCIATED(mixing_store%dacharge)) DEALLOCATE (mixing_store%dacharge) 218 IF (ASSOCIATED(mixing_store%pulay_matrix)) DEALLOCATE (mixing_store%pulay_matrix) 222 IF (ASSOCIATED(mixing_store%abroy)) DEALLOCATE (mixing_store%abroy) 225 IF (ASSOCIATED(mixing_store%wbroy)) DEALLOCATE (mixing_store%wbroy) 228 IF (ASSOCIATED(mixing_store%dfbroy)) DEALLOCATE (mixing_store%dfbroy) 231 IF (ASSOCIATED(mixing_store%ubroy)) DEALLOCATE (mixing_store%ubroy) 537 mixing_store%ig_max = ng [all …]
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H A D | qs_charge_mixing.F | 58 mixing_store%ncall = mixing_store%ncall + 1 184 mixing_store%wbroy(i) = mixing_store%wbroy(i + 1) 185 mixing_store%dfbroy(:, :, i) = mixing_store%dfbroy(:, :, i + 1) 186 mixing_store%ubroy(:, :, i) = mixing_store%ubroy(:, :, i + 1) 190 mixing_store%abroy(i, j) = mixing_store%abroy(i + 1, j + 1) 202 mixing_store%wbroy(nv) = SQRT(mixing_store%wbroy(nv)) 204 mixing_store%wbroy(nv) = wfac/mixing_store%wbroy(nv) 208 IF (mixing_store%wbroy(nv) < minw) mixing_store%wbroy(nv) = minw 215 mixing_store%dfbroy(:, :, nv) = wdf*mixing_store%dfbroy(:, :, nv) 219 wfac = SUM(mixing_store%dfbroy(:, :, i)*mixing_store%dfbroy(:, :, nv)) [all …]
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H A D | qs_gspace_mixing.F | 254 f_mix = mixing_store%alpha*mixing_store%kerker_factor(ig) 358 mixing_store%ncall = mixing_store%ncall + 1 392 mixing_store%pulay_matrix(jb, ib) = mixing_store%pulay_matrix(jb, ib) + & 400 mixing_store%pulay_matrix(ib, jb) = mixing_store%pulay_matrix(jb, ib) 612 mixing_store%ncall = mixing_store%ncall + 1 639 mixing_store%rhoin_old(ispin)%cc(ig) = mixing_store%rhoin(ispin)%cc(ig) 795 mixing_store%rhoin_old(ispin)%cc(ig) = mixing_store%rhoin(ispin)%cc(ig) 927 wc = mixing_store%wc 931 mixing_store%ncall = mixing_store%ncall + 1 1167 mixing_store%rhoin_old(ispin)%cc(ig) = mixing_store%rhoin(ispin)%cc(ig) [all …]
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H A D | qs_scf_types.F | 90 TYPE(mixing_storage_type), POINTER :: mixing_store component 105 TYPE(mixing_storage_type), POINTER :: mixing_store component 184 NULLIFY (scf_env%mixing_store) 345 IF (ASSOCIATED(scf_env%mixing_store)) THEN 346 CALL mixing_storage_release(scf_env%mixing_store) 521 NULLIFY (subspace_env%mixing_store) 541 CALL mixing_storage_create(subspace_env%mixing_store, mixing_section, & 582 IF (ASSOCIATED(subspace_env%mixing_store)) THEN 583 CALL mixing_storage_release(subspace_env%mixing_store)
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H A D | dm_ls_scf_qs.F | 609 IF (iscf .GT. MAX(ls_scf_env%mixing_store%nskip_mixing, 1)) THEN 611 ls_scf_env%mixing_store, rho, para_env, & 617 " Using ALPHA=", ls_scf_env%mixing_store%alpha, & 618 " to mix rho: method=", ls_scf_env%mixing_store%iter_method, ", iscf=", iscf 620 " rho_nw=", ls_scf_env%mixing_store%alpha, "*rho + ", & 621 1.0_dp - ls_scf_env%mixing_store%alpha, "*rho_old" 744 mixing_store=ls_scf_env%mixing_store) 748 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, & 751 CALL charge_mixing_init(ls_scf_env%mixing_store) 755 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, &
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H A D | dm_ls_scf_types.F | 142 TYPE(mixing_storage_type), POINTER :: mixing_store component 206 IF (ASSOCIATED(ls_scf_env%mixing_store)) THEN 207 CALL mixing_storage_release(ls_scf_env%mixing_store)
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H A D | qs_scf_diagonalization.F | 208 scf_env%iter_param = scf_env%mixing_store%alpha 212 scf_env%iter_method = TRIM(scf_env%mixing_store%iter_method)//"/Diag." 692 scf_env%p_delta, nspin, subspace_env%mixing_store) 698 CALL charge_mixing_init(subspace_env%mixing_store) 947 scf_env%iter_param = scf_env%mixing_store%alpha 1041 scf_env%iter_param = scf_env%mixing_store%alpha 1260 scf_env%iter_param = scf_env%mixing_store%alpha 1261 scf_env%iter_method = TRIM(scf_env%mixing_store%iter_method)//"/Diag." 1426 scf_env%iter_method = TRIM(scf_env%mixing_store%iter_method)//"/Lanc." 1605 scf_env%iter_param = scf_env%mixing_store%alpha [all …]
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H A D | qs_scf_initialization.F | 250 IF (ASSOCIATED(scf_env%mixing_store)) THEN 256 IF (ASSOCIATED(scf_env%mixing_store%rhoin)) THEN 258 CALL mixing_storage_release(scf_env%mixing_store) 408 scf_env%mixing_store) 750 IF (.NOT. ASSOCIATED(scf_env%mixing_store)) & 771 scf_env%p_mix_alpha = scf_env%mixing_store%alpha 772 IF (scf_env%mixing_store%beta == 0.0_dp) THEN 778 scf_env%p_mix_alpha = scf_env%mixing_store%alpha 1186 CALL mixing_init(scf_env%mixing_method, rho, scf_env%mixing_store, & 1189 CALL charge_mixing_init(scf_env%mixing_store) [all …]
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H A D | qs_scf_loop_utils.F | 337 scf_env%iter_param = scf_env%mixing_store%alpha 338 scf_env%iter_method = TRIM(scf_env%mixing_store%iter_method)//"/Diag." 471 … scf_env%mixing_store, rho_ao_kp, para_env, scf_env%iter_delta, scf_env%iter_count, & 601 CALL scf_env_density_mixing(scf_env%p_mix_new, scf_env%mixing_store, & 649 CALL gspace_mixing(qs_env, scf_env%mixing_method, scf_env%mixing_store, rho, &
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H A D | qs_scf_methods.F | 94 SUBROUTINE scf_env_density_mixing(p_mix_new, mixing_store, rho_ao, para_env, & argument 97 TYPE(mixing_storage_type), POINTER :: mixing_store local 117 my_p_mix = mixing_store%alpha 118 IF (my_diis .OR. iter_count < mixing_store%nskip_mixing) THEN
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H A D | dm_ls_scf_create.F | 138 NULLIFY (ls_scf_env%mixing_store) 140 CALL mixing_storage_create(ls_scf_env%mixing_store, mixing_section, &
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H A D | xas_tp_scf.F | 278 … scf_env%mixing_store, rho_ao_kp, para_env, scf_env%iter_delta, scf_env%iter_count, & 351 CALL gspace_mixing(qs_env, scf_env%mixing_method, scf_env%mixing_store, rho, para_env, &
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