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Searched refs:v_tau_rspace (Results 1 – 13 of 13) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxc_adiabatic_utils.F65 SUBROUTINE rescale_xc_potential(qs_env, ks_matrix, rho, energy, v_rspace_new, v_tau_rspace, & argument
72 TYPE(pw_p_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace local
162 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
166 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
H A Denergy_corrections.F539 NULLIFY (v_rspace, v_tau_rspace)
554 IF (ASSOCIATED(v_tau_rspace)) THEN
569 IF (ASSOCIATED(v_tau_rspace)) THEN
571 CALL pw_scale(v_tau_rspace(ispin)%pw, v_tau_rspace(ispin)%pw%pw_grid%dvol)
580 IF (ASSOCIATED(v_tau_rspace)) THEN
590 IF (ASSOCIATED(v_tau_rspace)) THEN
1022 NULLIFY (v_rspace, v_tau_rspace)
1036 IF (ASSOCIATED(v_tau_rspace)) THEN
1053 IF (ASSOCIATED(v_tau_rspace)) THEN
1055 CALL pw_scale(v_tau_rspace(ispin)%pw, v_tau_rspace(ispin)%pw%pw_grid%dvol)
[all …]
H A Dresponse_solver.F342 rhoz_g_aux, rhoz_r, rhoz_r_aux, tau_r, tau_r_aux, v_rspace, v_tau_rspace, v_xc local
655 NULLIFY (v_rspace, v_tau_rspace)
658 CPASSERT(.NOT. ASSOCIATED(v_tau_rspace))
1123 TYPE(pw_p_type), DIMENSION(:), POINTER :: v_rspace, v_tau_rspace local
1179 NULLIFY (v_rspace, v_tau_rspace)
1200 IF (ASSOCIATED(v_tau_rspace)) THEN
1233 IF (ASSOCIATED(v_tau_rspace)) THEN
1234 CALL pw_transfer(v_tau_rspace(ispin)%pw, vtau_rspace(ispin)%pw)
1249 IF (ASSOCIATED(v_tau_rspace)) THEN
1250 CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin)%pw)
[all …]
H A Dqs_linres_epr_nablavks.F149 v_tau_rspace local
202 NULLIFY (v_tau_rspace)
886 … vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=exc, just_energy=.FALSE.)
889 … vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=exc, just_energy=.FALSE.)
921 IF (ASSOCIATED(v_tau_rspace)) THEN
925 CALL pw_transfer(v_tau_rspace(ispin)%pw, v_xc_gtemp%pw)
931 CALL pw_transfer(v_tau_rspace(ispin)%pw, v_xc_gtemp%pw)
937 CALL pw_transfer(v_tau_rspace(ispin)%pw, v_xc_gtemp%pw)
943 CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin)%pw)
947 DEALLOCATE (v_tau_rspace)
H A Dqs_ks_utils.F1202 v_rspace_new_aux_fit, v_tau_rspace, & argument
1214 v_tau_rspace, v_tau_rspace_aux_fit local
1551 IF (ASSOCIATED(v_tau_rspace)) THEN
1556 v_tau_rspace(ispin)%pw%cr3d = &
1557 v_tau_rspace(ispin)%pw%pw_grid%dvol* &
1558 v_tau_rspace(ispin)%pw%cr3d
1562 CALL integrate_v_rspace(v_rspace=v_tau_rspace(ispin), &
1567 CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin)%pw)
1569 DEALLOCATE (v_tau_rspace)
H A Dqs_ks_methods.F174 v_tau_rspace, & component
242 v_rspace_new_aux_fit, v_tau_rspace, & local
262 v_tau_rspace, v_tau_rspace_aux_fit, matrix_vxc, vee, rho_nlcc, &
607 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
640 just_energy, v_rspace_new, v_tau_rspace)
705 … v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, &
H A Dhfx_admm_utils.F326 just_energy, v_rspace_new, v_tau_rspace) argument
333 TYPE(pw_p_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace local
578 CALL rescale_xc_potential(qs_env, matrix_ks, rho, energy, v_rspace_new, v_tau_rspace, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxc_adiabatic_utils.F65 SUBROUTINE rescale_xc_potential(qs_env, ks_matrix, rho, energy, v_rspace_new, v_tau_rspace, & argument
72 TYPE(pw_p_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace local
159 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
163 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
H A Dkg_energy_corrections.F328 TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_r, tau_r, v_rspace, v_tau_rspace local
396 NULLIFY (v_rspace, v_tau_rspace)
398 vxc_rho=v_rspace, vxc_tau=v_tau_rspace, exc=eexc, just_energy=.FALSE.)
402 IF (ASSOCIATED(v_tau_rspace)) THEN
417 IF (ASSOCIATED(v_tau_rspace)) THEN
419 CALL pw_scale(v_tau_rspace(ispin)%pw, v_tau_rspace(ispin)%pw%pw_grid%dvol)
420 CALL integrate_v_rspace(v_rspace=v_tau_rspace(ispin), hmat=ec_env%matrix_ks(ispin, 1), &
428 IF (ASSOCIATED(v_tau_rspace)) THEN
429 …evhxc = evhxc + pw_integral_ab(tau_r(ispin)%pw, v_tau_rspace(ispin)%pw)/v_tau_rspace(ispin)%pw%pw_…
438 IF (ASSOCIATED(v_tau_rspace)) THEN
[all …]
H A Dqs_linres_epr_nablavks.F144 v_tau_rspace local
197 NULLIFY (v_tau_rspace)
878 … vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=exc, just_energy=.FALSE.)
881 … vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=exc, just_energy=.FALSE.)
913 IF (ASSOCIATED(v_tau_rspace)) THEN
917 CALL pw_transfer(v_tau_rspace(ispin)%pw, v_xc_gtemp%pw)
923 CALL pw_transfer(v_tau_rspace(ispin)%pw, v_xc_gtemp%pw)
929 CALL pw_transfer(v_tau_rspace(ispin)%pw, v_xc_gtemp%pw)
935 CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin)%pw)
939 DEALLOCATE (v_tau_rspace)
H A Dqs_ks_utils.F1196 v_rspace_new_aux_fit, v_tau_rspace, & argument
1208 v_tau_rspace, v_tau_rspace_aux_fit local
1543 IF (ASSOCIATED(v_tau_rspace)) THEN
1548 v_tau_rspace(ispin)%pw%cr3d = &
1549 v_tau_rspace(ispin)%pw%pw_grid%dvol* &
1550 v_tau_rspace(ispin)%pw%cr3d
1554 CALL integrate_v_rspace(v_rspace=v_tau_rspace(ispin), &
1559 CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin)%pw)
1561 DEALLOCATE (v_tau_rspace)
H A Dqs_ks_methods.F171 v_tau_rspace, & component
237 v_rspace_new_aux_fit, v_tau_rspace, & local
257 v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, &
592 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
625 just_energy, v_rspace_new, v_tau_rspace)
690 … v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, &
H A Dhfx_admm_utils.F206 just_energy, v_rspace_new, v_tau_rspace) argument
213 TYPE(pw_p_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace local
410 CALL rescale_xc_potential(qs_env, matrix_ks, rho, energy, v_rspace_new, v_tau_rspace, &