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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_density_mixing_types.F127 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 …]
H A Dqs_mixing_utils.F196 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 …]
H A Dqs_charge_mixing.F58 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 …]
H A Dqs_gspace_mixing.F254 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 …]
H A Dqs_scf_types.F90 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)
H A Ddm_ls_scf_qs.F609 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, &
H A Ddm_ls_scf_types.F140 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)
H A Dqs_scf_diagonalization.F208 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 …]
H A Dqs_scf_initialization.F250 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 …]
H A Dqs_scf_loop_utils.F303 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, &
H A Dqs_scf_methods.F94 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
H A Ddm_ls_scf_create.F137 NULLIFY (ls_scf_env%mixing_store)
139 CALL mixing_storage_create(ls_scf_env%mixing_store, mixing_section, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_density_mixing_types.F127 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 …]
H A Dqs_mixing_utils.F196 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 …]
H A Dqs_charge_mixing.F58 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 …]
H A Dqs_gspace_mixing.F254 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 …]
H A Dqs_scf_types.F90 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)
H A Ddm_ls_scf_qs.F609 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, &
H A Ddm_ls_scf_types.F142 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)
H A Dqs_scf_diagonalization.F208 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 …]
H A Dqs_scf_initialization.F250 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 …]
H A Dqs_scf_loop_utils.F337 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, &
H A Dqs_scf_methods.F94 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
H A Ddm_ls_scf_create.F138 NULLIFY (ls_scf_env%mixing_store)
140 CALL mixing_storage_create(ls_scf_env%mixing_store, mixing_section, &
H A Dxas_tp_scf.F278 … 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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