/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xc_adiabatic_utils.F | 65 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, &
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H A D | energy_corrections.F | 539 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 …]
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H A D | response_solver.F | 342 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 …]
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H A D | qs_linres_epr_nablavks.F | 149 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)
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H A D | qs_ks_utils.F | 1202 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)
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H A D | qs_ks_methods.F | 174 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, &
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H A D | hfx_admm_utils.F | 326 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xc_adiabatic_utils.F | 65 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, &
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H A D | kg_energy_corrections.F | 328 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 …]
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H A D | qs_linres_epr_nablavks.F | 144 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)
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H A D | qs_ks_utils.F | 1196 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)
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H A D | qs_ks_methods.F | 171 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, &
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H A D | hfx_admm_utils.F | 206 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, &
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