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PW: Bind functions to objects, remove reference counting from pw_poisson_type (#3106)
This commit is contained in:
Frederick Stein
GitHub
parent
1df1199c14
commit
bfa4778286
127 changed files with 2354 additions and 2724 deletions
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@ -41,9 +41,7 @@ MODULE cp_ddapc
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pw_scale,&
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pw_transfer,&
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pw_zero
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USE pw_pool_types, ONLY: pw_pool_create_pw,&
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pw_pool_give_back_pw,&
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pw_pool_type
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USE pw_pool_types, ONLY: pw_pool_type
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USE pw_types, ONLY: COMPLEXDATA1D,&
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REALDATA3D,&
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REALSPACE,&
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@ -139,13 +137,13 @@ CONTAINS
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dft_control%qs_control%ddapc_explicit_potential = explicit_potential
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dft_control%qs_control%ddapc_restraint_is_spin = ddapc_restraint_is_spin
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IF (explicit_potential) THEN
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CALL pw_pool_create_pw(auxbas_pw_pool, v_spin_ddapc_rest_g, &
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use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
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CALL auxbas_pw_pool%create_pw(v_spin_ddapc_rest_g, &
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use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
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CALL pw_zero(v_spin_ddapc_rest_g)
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NULLIFY (v_spin_ddapc_rest_r)
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ALLOCATE (v_spin_ddapc_rest_r)
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CALL pw_pool_create_pw(auxbas_pw_pool, v_spin_ddapc_rest_r, &
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use_data=REALDATA3D, in_space=REALSPACE)
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CALL auxbas_pw_pool%create_pw(v_spin_ddapc_rest_r, &
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use_data=REALDATA3D, in_space=REALSPACE)
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END IF
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IF (calculate_forces) CALL reset_ch_pulay(qs_env)
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@ -204,7 +202,7 @@ CONTAINS
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END IF
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IF (explicit_potential) THEN
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CALL pw_pool_give_back_pw(auxbas_pw_pool, v_spin_ddapc_rest_g)
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CALL auxbas_pw_pool%give_back_pw(v_spin_ddapc_rest_g)
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END IF
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CALL timestop(handle)
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@ -33,8 +33,7 @@ MODULE cp_ddapc_types
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USE pw_grid_types, ONLY: pw_grid_type
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USE pw_grids, ONLY: pw_grid_release
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USE pw_poisson_types, ONLY: pw_poisson_multipole
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USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
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pw_pool_release,&
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USE pw_pool_types, ONLY: pw_pool_release,&
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pw_pool_type
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USE pw_types, ONLY: pw_type
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#include "./base/base_uses.f90"
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@ -407,11 +406,11 @@ CONTAINS
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IF (ASSOCIATED(cp_ddapc_ewald)) THEN
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IF (ASSOCIATED(cp_ddapc_ewald%coeff_qm)) THEN
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CALL pw_pool_give_back_pw(cp_ddapc_ewald%pw_pool_qm, cp_ddapc_ewald%coeff_qm)
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CALL cp_ddapc_ewald%pw_pool_qm%give_back_pw(cp_ddapc_ewald%coeff_qm)
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DEALLOCATE (cp_ddapc_ewald%coeff_qm)
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END IF
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IF (ASSOCIATED(cp_ddapc_ewald%coeff_mm)) THEN
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CALL pw_pool_give_back_pw(cp_ddapc_ewald%pw_pool_mm, cp_ddapc_ewald%coeff_mm)
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CALL cp_ddapc_ewald%pw_pool_mm%give_back_pw(cp_ddapc_ewald%coeff_mm)
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DEALLOCATE (cp_ddapc_ewald%coeff_mm)
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END IF
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IF (ASSOCIATED(cp_ddapc_ewald%pw_pool_qm)) THEN
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@ -46,9 +46,7 @@ MODULE cp_ddapc_util
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USE pw_methods, ONLY: pw_axpy,&
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pw_copy,&
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pw_transfer
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USE pw_pool_types, ONLY: pw_pool_create_pw,&
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pw_pool_give_back_pw,&
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pw_pool_type
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USE pw_pool_types, ONLY: pw_pool_type
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USE pw_types, ONLY: COMPLEXDATA1D,&
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RECIPROCALSPACE,&
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pw_type
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@ -136,8 +134,8 @@ CONTAINS
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WRITE (iw, '(/,A)') " Initializing the DDAPC Environment"
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END IF
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CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pool)
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CALL pw_pool_create_pw(auxbas_pool, rho_tot_g, in_space=RECIPROCALSPACE, &
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use_data=COMPLEXDATA1D)
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CALL auxbas_pool%create_pw(rho_tot_g, in_space=RECIPROCALSPACE, &
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use_data=COMPLEXDATA1D)
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Vol = rho_tot_g%pw_grid%vol
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!
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! Get Input Parameters
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@ -179,7 +177,7 @@ CONTAINS
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CALL cp_print_key_finished_output(iw2, logger, density_fit_section, &
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"PROGRAM_RUN_INFO/CONDITION_NUMBER")
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DEALLOCATE (radii)
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CALL pw_pool_give_back_pw(auxbas_pool, rho_tot_g)
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CALL auxbas_pool%give_back_pw(rho_tot_g)
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END IF
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CALL timestop(handle)
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END SUBROUTINE cp_ddapc_init
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@ -277,8 +275,8 @@ CONTAINS
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END IF
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CALL pw_env_get(pw_env=pw_env, &
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auxbas_pw_pool=auxbas_pool)
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CALL pw_pool_create_pw(auxbas_pool, rho_tot_g, in_space=RECIPROCALSPACE, &
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use_data=COMPLEXDATA1D)
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CALL auxbas_pool%create_pw(rho_tot_g, in_space=RECIPROCALSPACE, &
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use_data=COMPLEXDATA1D)
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IF (PRESENT(ext_rho_tot_g)) THEN
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! If provided use the input density in g-space
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CALL pw_transfer(ext_rho_tot_g, rho_tot_g)
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@ -516,7 +514,7 @@ CONTAINS
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CALL cp_print_key_finished_output(iw, logger, density_fit_section, &
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"PROGRAM_RUN_INFO")
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END IF
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CALL pw_pool_give_back_pw(auxbas_pool, rho_tot_g)
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CALL auxbas_pool%give_back_pw(rho_tot_g)
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CALL timestop(handle)
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END SUBROUTINE get_ddapc
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@ -41,9 +41,7 @@ MODULE dm_ls_scf_qs
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USE pw_env_types, ONLY: pw_env_get,&
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pw_env_type
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USE pw_methods, ONLY: pw_zero
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USE pw_pool_types, ONLY: pw_pool_create_pw,&
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pw_pool_give_back_pw,&
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pw_pool_p_type,&
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USE pw_pool_types, ONLY: pw_pool_p_type,&
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pw_pool_type
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USE pw_types, ONLY: COMPLEXDATA1D,&
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REALDATA3D,&
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@ -668,15 +666,13 @@ CONTAINS
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CALL pw_env_get(pw_env=pw_env, &
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auxbas_pw_pool=auxbas_pw_pool, &
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pw_pools=pw_pools)
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CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
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pw=wf_r, &
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use_data=REALDATA3D, &
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in_space=REALSPACE)
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CALL auxbas_pw_pool%create_pw(pw=wf_r, &
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use_data=REALDATA3D, &
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in_space=REALSPACE)
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CALL pw_zero(wf_r)
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CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
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pw=wf_g, &
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use_data=COMPLEXDATA1D, &
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in_space=RECIPROCALSPACE)
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CALL auxbas_pw_pool%create_pw(pw=wf_g, &
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use_data=COMPLEXDATA1D, &
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in_space=RECIPROCALSPACE)
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CALL pw_zero(wf_g)
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CALL calculate_rho_elec(matrix_p=matrix_p_qs, &
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rho=wf_r, &
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@ -688,8 +684,8 @@ CONTAINS
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particles=particles, stride=stride)
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!free memory
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CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
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CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
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CALL auxbas_pw_pool%give_back_pw(wf_r)
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CALL auxbas_pw_pool%give_back_pw(wf_g)
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CALL dbcsr_release(matrix_p_qs)
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CALL timestop(handle)
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@ -21,8 +21,7 @@ MODULE ec_env_types
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USE input_section_types, ONLY: section_vals_release,&
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section_vals_type
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USE kinds, ONLY: dp
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USE pw_types, ONLY: pw_release,&
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pw_type
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USE pw_types, ONLY: pw_type
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USE qs_dispersion_types, ONLY: qs_dispersion_release,&
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qs_dispersion_type
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USE qs_force_types, ONLY: deallocate_qs_force,&
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@ -174,23 +173,23 @@ CONTAINS
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END IF
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! potential
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IF (ASSOCIATED(ec_env%vh_rspace%pw_grid)) THEN
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CALL pw_release(ec_env%vh_rspace)
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CALL ec_env%vh_rspace%release()
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END IF
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IF (ASSOCIATED(ec_env%vxc_rspace)) THEN
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DO iab = 1, SIZE(ec_env%vxc_rspace)
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CALL pw_release(ec_env%vxc_rspace(iab))
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CALL ec_env%vxc_rspace(iab)%release()
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END DO
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DEALLOCATE (ec_env%vxc_rspace)
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END IF
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IF (ASSOCIATED(ec_env%vtau_rspace)) THEN
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DO iab = 1, SIZE(ec_env%vtau_rspace)
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CALL pw_release(ec_env%vtau_rspace(iab))
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CALL ec_env%vtau_rspace(iab)%release()
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END DO
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DEALLOCATE (ec_env%vtau_rspace)
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END IF
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IF (ASSOCIATED(ec_env%vadmm_rspace)) THEN
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DO iab = 1, SIZE(ec_env%vadmm_rspace)
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CALL pw_release(ec_env%vadmm_rspace(iab))
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CALL ec_env%vadmm_rspace(iab)%release()
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END DO
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DEALLOCATE (ec_env%vadmm_rspace)
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END IF
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@ -50,9 +50,7 @@ MODULE ec_orth_solver
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pw_zero
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USE pw_poisson_methods, ONLY: pw_poisson_solve
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USE pw_poisson_types, ONLY: pw_poisson_type
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USE pw_pool_types, ONLY: pw_pool_create_pw,&
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pw_pool_give_back_pw,&
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pw_pool_p_type,&
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USE pw_pool_types, ONLY: pw_pool_p_type,&
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pw_pool_type
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USE pw_types, ONLY: COMPLEXDATA1D,&
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REALDATA3D,&
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@ -1182,18 +1180,15 @@ CONTAINS
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poisson_env=poisson_env)
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! Calculate the NSC Hartree potential
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CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
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pw=v_hartree_gspace, &
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use_data=COMPLEXDATA1D, &
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in_space=RECIPROCALSPACE)
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CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
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pw=rho_tot_gspace, &
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use_data=COMPLEXDATA1D, &
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in_space=RECIPROCALSPACE)
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CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
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pw=v_hartree_rspace, &
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use_data=REALDATA3D, &
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in_space=REALSPACE)
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CALL auxbas_pw_pool%create_pw(pw=v_hartree_gspace, &
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use_data=COMPLEXDATA1D, &
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in_space=RECIPROCALSPACE)
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CALL auxbas_pw_pool%create_pw(pw=rho_tot_gspace, &
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use_data=COMPLEXDATA1D, &
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in_space=RECIPROCALSPACE)
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CALL auxbas_pw_pool%create_pw(pw=v_hartree_rspace, &
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use_data=REALDATA3D, &
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in_space=REALSPACE)
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! XC-Kernel
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NULLIFY (v_xc, v_xc_tau, xc_section)
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@ -1322,16 +1317,16 @@ CONTAINS
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CALL commutator(matrix_G, matrix_p, matrix_Ax, eps_filter, .FALSE., 1.0_dp, 1.0_dp)
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! release pw grids
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CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
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CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rspace)
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CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_gspace)
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CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
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CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
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CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
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DO ispin = 1, nspins
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CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc(ispin))
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CALL auxbas_pw_pool%give_back_pw(v_xc(ispin))
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END DO
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DEALLOCATE (v_xc)
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IF (ASSOCIATED(v_xc_tau)) THEN
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DO ispin = 1, nspins
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CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_tau(ispin))
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CALL auxbas_pw_pool%give_back_pw(v_xc_tau(ispin))
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END DO
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DEALLOCATE (v_xc_tau)
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END IF
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@ -58,9 +58,7 @@ MODULE ed_analysis
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pw_env_type
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USE pw_methods, ONLY: pw_axpy,&
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pw_scale
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USE pw_pool_types, ONLY: pw_pool_create_pw,&
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pw_pool_give_back_pw,&
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pw_pool_type
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USE pw_pool_types, ONLY: pw_pool_type
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USE pw_types, ONLY: REALDATA3D,&
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REALSPACE,&
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pw_type
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@ -693,18 +691,18 @@ CONTAINS
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needs = xc_functionals_get_needs(xc_fun_section, (nspins == 2), .TRUE.)
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CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
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CALL pw_pool_create_pw(auxbas_pw_pool, xc_den, &
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use_data=REALDATA3D, in_space=REALSPACE)
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CALL auxbas_pw_pool%create_pw(xc_den, &
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use_data=REALDATA3D, in_space=REALSPACE)
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ALLOCATE (vxc(nspins))
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DO ispin = 1, nspins
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CALL pw_pool_create_pw(auxbas_pw_pool, vxc(ispin), &
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use_data=REALDATA3D, in_space=REALSPACE)
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CALL auxbas_pw_pool%create_pw(vxc(ispin), &
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use_data=REALDATA3D, in_space=REALSPACE)
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END DO
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IF (needs%tau .OR. needs%tau_spin) THEN
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ALLOCATE (vtau(nspins))
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DO ispin = 1, nspins
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CALL pw_pool_create_pw(auxbas_pw_pool, vtau(ispin), &
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use_data=REALDATA3D, in_space=REALSPACE)
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CALL auxbas_pw_pool%create_pw(vtau(ispin), &
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use_data=REALDATA3D, in_space=REALSPACE)
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END DO
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END IF
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@ -777,13 +775,13 @@ CONTAINS
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END IF
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END IF
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CALL pw_pool_give_back_pw(auxbas_pw_pool, xc_den)
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CALL auxbas_pw_pool%give_back_pw(xc_den)
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DO ispin = 1, nspins
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CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc(ispin))
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CALL auxbas_pw_pool%give_back_pw(vxc(ispin))
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END DO
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IF (needs%tau .OR. needs%tau_spin) THEN
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DO ispin = 1, nspins
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CALL pw_pool_give_back_pw(auxbas_pw_pool, vtau(ispin))
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CALL auxbas_pw_pool%give_back_pw(vtau(ispin))
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END DO
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END IF
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@ -59,9 +59,7 @@ MODULE rt_propagation_output
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USE pw_env_types, ONLY: pw_env_get,&
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pw_env_type
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USE pw_methods, ONLY: pw_zero
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USE pw_pool_types, ONLY: pw_pool_create_pw,&
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pw_pool_give_back_pw,&
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pw_pool_type
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USE pw_pool_types, ONLY: pw_pool_type
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USE pw_types, ONLY: COMPLEXDATA1D,&
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REALDATA3D,&
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REALSPACE,&
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@ -724,8 +722,8 @@ CONTAINS
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END IF
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current_env%gauge = -1
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current_env%gauge_init = .FALSE.
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CALL pw_pool_create_pw(auxbas_pw_pool, rs, use_data=REALDATA3D, in_space=REALSPACE)
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CALL pw_pool_create_pw(auxbas_pw_pool, gs, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
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CALL auxbas_pw_pool%create_pw(rs, use_data=REALDATA3D, in_space=REALSPACE)
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CALL auxbas_pw_pool%create_pw(gs, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
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NULLIFY (stride)
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ALLOCATE (stride(3))
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@ -762,8 +760,8 @@ CONTAINS
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END DO
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CALL pw_pool_give_back_pw(auxbas_pw_pool, rs)
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CALL pw_pool_give_back_pw(auxbas_pw_pool, gs)
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CALL auxbas_pw_pool%give_back_pw(rs)
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CALL auxbas_pw_pool%give_back_pw(gs)
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CALL dbcsr_deallocate_matrix(zero)
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CALL dbcsr_deallocate_matrix(tmp)
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@ -61,9 +61,7 @@ MODULE rt_propagation_utils
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pw_env_type
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USE pw_methods, ONLY: pw_multiply,&
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pw_zero
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USE pw_pool_types, ONLY: pw_pool_create_pw,&
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pw_pool_give_back_pw,&
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pw_pool_p_type,&
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USE pw_pool_types, ONLY: pw_pool_p_type,&
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pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
|
|
@ -793,15 +791,15 @@ CONTAINS
|
|||
! Setup the grids needed to compute a wavefunction given a vector
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, density_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(density_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL get_rtp(rtp=rtp, mos_new=mos_new)
|
||||
|
||||
DO ispin = 1, nspins
|
||||
|
|
@ -874,9 +872,9 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
! Deallocate grids needed to compute wavefunctions
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, density_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(density_r)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
|
|||
|
|
@ -124,15 +124,12 @@ MODULE energy_corrections
|
|||
pw_zero
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_create,&
|
||||
pw_type
|
||||
USE qs_atomic_block, ONLY: calculate_atomic_block_dm
|
||||
USE qs_collocate_density, ONLY: calculate_rho_elec
|
||||
|
|
@ -428,8 +425,8 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
ALLOCATE (ec_env%rhoz_r(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, ec_env%rhoz_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(ec_env%rhoz_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
|
||||
CALL response_force(qs_env, &
|
||||
|
|
@ -452,8 +449,8 @@ CONTAINS
|
|||
|
||||
! Deallocate Harris density and response density on grid
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, ec_env%rhoout_r(ispin))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, ec_env%rhoz_r(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(ec_env%rhoout_r(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(ec_env%rhoz_r(ispin))
|
||||
END DO
|
||||
DEALLOCATE (ec_env%rhoout_r, ec_env%rhoz_r)
|
||||
|
||||
|
|
@ -688,12 +685,12 @@ CONTAINS
|
|||
poisson_env=poisson_env)
|
||||
|
||||
! Calculate the Hartree potential
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
! Get the total input density in g-space [ions + electrons]
|
||||
CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
|
||||
|
|
@ -731,8 +728,8 @@ CONTAINS
|
|||
CALL qs_rho_get(rho, rho_r=rho_r)
|
||||
ALLOCATE (ec_env%rhoout_r(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, ec_env%rhoout_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(ec_env%rhoout_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(rho_r(ispin), ec_env%rhoout_r(ispin))
|
||||
END DO
|
||||
|
||||
|
|
@ -767,8 +764,8 @@ CONTAINS
|
|||
IF (.NOT. ASSOCIATED(v_rspace)) THEN
|
||||
ALLOCATE (v_rspace(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_rspace(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_rspace(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(v_rspace(ispin))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -792,8 +789,8 @@ CONTAINS
|
|||
pw_grid => v_hartree_rspace%pw_grid
|
||||
ALLOCATE (v_rspace_in(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_create(v_rspace_in(ispin), pw_grid, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL v_rspace_in(ispin)%create(pw_grid, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
|
||||
! v_rspace_in = v_H[n_in] + v_xc[n_in] calculated in ks_ref_potential
|
||||
|
|
@ -968,8 +965,8 @@ CONTAINS
|
|||
IF (.NOT. ASSOCIATED(v_tau_rspace)) THEN
|
||||
ALLOCATE (v_tau_rspace(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_tau_rspace(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_tau_rspace(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(v_tau_rspace(ispin))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -1030,19 +1027,19 @@ CONTAINS
|
|||
|
||||
! return pw grids
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace(ispin))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace_in(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace_in(ispin))
|
||||
IF (ASSOCIATED(v_tau_rspace)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
|
||||
END IF
|
||||
END DO
|
||||
|
||||
DEALLOCATE (v_rspace, v_rspace_in)
|
||||
IF (ASSOCIATED(v_tau_rspace)) DEALLOCATE (v_tau_rspace)
|
||||
!
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
|
||||
|
||||
! Stress tensor - volume terms need to be stored,
|
||||
! for a sign correction in QS at the end of qs_force
|
||||
|
|
@ -1389,8 +1386,8 @@ CONTAINS
|
|||
IF (.NOT. ASSOCIATED(v_rspace)) THEN
|
||||
ALLOCATE (v_rspace(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_rspace(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_rspace(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(v_rspace(ispin))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -1436,9 +1433,9 @@ CONTAINS
|
|||
|
||||
! return pw grids
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace(ispin))
|
||||
IF (ASSOCIATED(v_tau_rspace)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
|
||||
END IF
|
||||
END DO
|
||||
DEALLOCATE (v_rspace)
|
||||
|
|
@ -1769,12 +1766,12 @@ CONTAINS
|
|||
poisson_env=poisson_env)
|
||||
|
||||
! Calculate the Hartree potential
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rhodn_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhodn_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL pw_transfer(ec_env%vh_rspace, v_hartree_rspace)
|
||||
|
||||
|
|
@ -1785,15 +1782,15 @@ CONTAINS
|
|||
NULLIFY (rhoout_r, rhoout_g)
|
||||
ALLOCATE (rhoout_r(nspins), rhoout_g(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rhoout_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rhoout_g(ispin), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhoout_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhoout_g(ispin), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, dv_hartree_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, vtot_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dv_hartree_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(vtot_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL pw_zero(rhodn_tot_gspace)
|
||||
DO ispin = 1, nspins
|
||||
|
|
@ -1807,8 +1804,8 @@ CONTAINS
|
|||
! Save Harris on real space grid for use in properties
|
||||
ALLOCATE (ec_env%rhoout_r(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, ec_env%rhoout_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(ec_env%rhoout_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(rhoout_r(ispin), ec_env%rhoout_r(ispin))
|
||||
END DO
|
||||
|
||||
|
|
@ -1818,11 +1815,11 @@ CONTAINS
|
|||
TYPE(pw_type) :: tauout_g
|
||||
ALLOCATE (tauout_r(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tauout_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tauout_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tauout_g, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tauout_g, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
DO ispin = 1, nspins
|
||||
CALL calculate_rho_elec(ks_env=ks_env, matrix_p=ec_env%matrix_p(ispin, 1)%matrix, &
|
||||
|
|
@ -1833,15 +1830,15 @@ CONTAINS
|
|||
task_list_external=ec_env%task_list)
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, tauout_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(tauout_g)
|
||||
END BLOCK
|
||||
END IF
|
||||
|
||||
IF (use_virial) THEN
|
||||
|
||||
! Calculate the Hartree potential
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
! Get the total input density in g-space [ions + electrons]
|
||||
CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
|
||||
|
|
@ -1892,13 +1889,13 @@ CONTAINS
|
|||
|
||||
IF (ASSOCIATED(v_rspace)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_rspace)
|
||||
END IF
|
||||
IF (ASSOCIATED(v_tau_rspace)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_tau_rspace)
|
||||
END IF
|
||||
|
|
@ -1926,7 +1923,7 @@ CONTAINS
|
|||
h_stress=h_stress, &
|
||||
aux_density=rho_tot_gspace) ! n_in
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
|
||||
|
||||
virial%pv_ehartree = virial%pv_ehartree + h_stress/REAL(para_env%num_pe, dp)
|
||||
virial%pv_virial = virial%pv_virial + h_stress/REAL(para_env%num_pe, dp)
|
||||
|
|
@ -2102,8 +2099,8 @@ CONTAINS
|
|||
IF (.NOT. ASSOCIATED(v_rspace)) THEN
|
||||
ALLOCATE (v_rspace(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_rspace(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_rspace(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(v_rspace(ispin))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -2219,11 +2216,11 @@ CONTAINS
|
|||
CALL dbcsr_deallocate_matrix_set(scrm)
|
||||
|
||||
! return pw grids
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace(ispin))
|
||||
IF (ASSOCIATED(v_tau_rspace)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
|
||||
END IF
|
||||
END DO
|
||||
IF (ASSOCIATED(v_tau_rspace)) DEALLOCATE (v_tau_rspace)
|
||||
|
|
@ -2256,28 +2253,28 @@ CONTAINS
|
|||
|
||||
DEALLOCATE (v_rspace)
|
||||
!
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dv_hartree_rspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vtot_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(dv_hartree_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(vtot_rspace)
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhoout_r(ispin))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhoout_g(ispin))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(rhoout_r(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(rhoout_g(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc(ispin))
|
||||
END DO
|
||||
DEALLOCATE (rhoout_r, rhoout_g, v_xc)
|
||||
IF (ASSOCIATED(tauout_r)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, tauout_r(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(tauout_r(ispin))
|
||||
END DO
|
||||
DEALLOCATE (tauout_r)
|
||||
END IF
|
||||
IF (ASSOCIATED(v_xc_tau)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_tau(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc_tau(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_xc_tau)
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhodn_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rhodn_tot_gspace)
|
||||
|
||||
! Stress tensor - volume terms need to be stored,
|
||||
! for a sign correction in QS at the end of qs_force
|
||||
|
|
@ -3163,10 +3160,9 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env=pw_env, &
|
||||
auxbas_pw_pool=auxbas_pw_pool, &
|
||||
pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
|
||||
pw=rho_elec_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
IF (dft_control%nspins > 1) THEN
|
||||
|
||||
|
|
@ -3203,7 +3199,7 @@ CONTAINS
|
|||
CALL entry_voronoi_or_bqb(should_print_voro, should_print_bqb, print_key_voro, print_key_bqb, &
|
||||
unit_nr_voro, qs_env, rho_elec_rspace)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_elec_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
|
||||
|
||||
IF (unit_nr_voro > 0) THEN
|
||||
CALL cp_print_key_finished_output(unit_nr_voro, logger, ec_section, "PRINT%VORONOI")
|
||||
|
|
|
|||
|
|
@ -60,9 +60,7 @@ MODULE et_coupling_proj
|
|||
USE physcon, ONLY: evolt
|
||||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
|
|
@ -1348,10 +1346,10 @@ CONTAINS
|
|||
! Grids for wavefunction
|
||||
CALL get_qs_env(qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_g, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
! Calculate the grid values
|
||||
CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
|
||||
|
|
@ -1365,8 +1363,8 @@ CONTAINS
|
|||
CALL cp_print_key_finished_output(unit_nr, logger, input, 'MO_CUBES')
|
||||
|
||||
! Clean memory
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_g)
|
||||
|
||||
END SUBROUTINE save_mo_cube
|
||||
|
||||
|
|
|
|||
|
|
@ -40,9 +40,7 @@ MODULE ewald_methods_tb
|
|||
pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: greens_fn_type,&
|
||||
pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -169,7 +167,7 @@ CONTAINS
|
|||
|
||||
NULLIFY (rhob_r)
|
||||
ALLOCATE (rhob_r)
|
||||
CALL pw_pool_create_pw(pw_pool, rhob_r, use_data=REALDATA3D, &
|
||||
CALL pw_pool%create_pw(rhob_r, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
CALL transfer_rs2pw(rden, rhob_r)
|
||||
|
|
@ -177,7 +175,7 @@ CONTAINS
|
|||
! transform density to G space and add charge function
|
||||
NULLIFY (rhob_g)
|
||||
ALLOCATE (rhob_g)
|
||||
CALL pw_pool_create_pw(pw_pool, rhob_g, use_data=COMPLEXDATA1D, &
|
||||
CALL pw_pool%create_pw(rhob_g, use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_transfer(rhob_r, rhob_g)
|
||||
! update charge function
|
||||
|
|
@ -187,12 +185,12 @@ CONTAINS
|
|||
|
||||
! allocate intermediate arrays
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(pw_pool, dphi_g(i), &
|
||||
CALL pw_pool%create_pw(dphi_g(i), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
NULLIFY (phi_g)
|
||||
ALLOCATE (phi_g)
|
||||
CALL pw_pool_create_pw(pw_pool, phi_g, &
|
||||
CALL pw_pool%create_pw(phi_g, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
IF (use_virial) THEN
|
||||
CALL pw_poisson_solve(poisson_env, rhob_g, vgc, phi_g, dphi_g, h_stress=h_stress)
|
||||
|
|
@ -228,7 +226,7 @@ CONTAINS
|
|||
|
||||
NULLIFY (phib_g)
|
||||
ALLOCATE (phib_g)
|
||||
CALL pw_pool_create_pw(pw_pool, phib_g, &
|
||||
CALL pw_pool%create_pw(phib_g, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
ffa = (0.5_dp/alpha)**2
|
||||
ffb = 1.0_dp/fourpi
|
||||
|
|
@ -262,20 +260,20 @@ CONTAINS
|
|||
|
||||
END DO
|
||||
END DO
|
||||
CALL pw_pool_give_back_pw(pw_pool, phib_g)
|
||||
CALL pw_pool%give_back_pw(phib_g)
|
||||
DEALLOCATE (phib_g)
|
||||
|
||||
END IF
|
||||
END IF
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, rhob_g)
|
||||
CALL pw_pool%give_back_pw(rhob_g)
|
||||
DEALLOCATE (rhob_g)
|
||||
|
||||
CALL rs_grid_zero(rpot)
|
||||
CALL pw_multiply_with(phi_g, green%p3m_charge)
|
||||
CALL pw_transfer(phi_g, rhob_r)
|
||||
CALL pw_pool_give_back_pw(pw_pool, phi_g)
|
||||
CALL pw_pool%give_back_pw(phi_g)
|
||||
DEALLOCATE (phi_g)
|
||||
CALL transfer_pw2rs(rpot, rhob_r)
|
||||
|
||||
|
|
@ -305,15 +303,15 @@ CONTAINS
|
|||
CALL rs_grid_set_box(grid_spme, rs=drpot(i))
|
||||
CALL pw_multiply_with(dphi_g(i), green%p3m_charge)
|
||||
CALL pw_transfer(dphi_g(i), rhob_r)
|
||||
CALL pw_pool_give_back_pw(pw_pool, dphi_g(i))
|
||||
CALL pw_pool%give_back_pw(dphi_g(i))
|
||||
CALL transfer_pw2rs(drpot(i), rhob_r)
|
||||
END DO
|
||||
ELSE
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(pw_pool, dphi_g(i))
|
||||
CALL pw_pool%give_back_pw(dphi_g(i))
|
||||
END DO
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(pw_pool, rhob_r)
|
||||
CALL pw_pool%give_back_pw(rhob_r)
|
||||
DEALLOCATE (rhob_r)
|
||||
|
||||
!----------------- FORCE CALCULATION ----------------
|
||||
|
|
@ -513,7 +511,7 @@ CONTAINS
|
|||
|
||||
NULLIFY (rhob_r)
|
||||
ALLOCATE (rhob_r)
|
||||
CALL pw_pool_create_pw(pw_pool, rhob_r, use_data=REALDATA3D, &
|
||||
CALL pw_pool%create_pw(rhob_r, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
CALL transfer_rs2pw(rden, rhob_r)
|
||||
|
|
@ -521,7 +519,7 @@ CONTAINS
|
|||
! transform density to G space and add charge function
|
||||
NULLIFY (rhob_g)
|
||||
ALLOCATE (rhob_g)
|
||||
CALL pw_pool_create_pw(pw_pool, rhob_g, use_data=COMPLEXDATA1D, &
|
||||
CALL pw_pool%create_pw(rhob_g, use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_transfer(rhob_r, rhob_g)
|
||||
! update charge function
|
||||
|
|
@ -531,25 +529,25 @@ CONTAINS
|
|||
|
||||
! allocate intermediate arrays
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(pw_pool, dphi_g(i), &
|
||||
CALL pw_pool%create_pw(dphi_g(i), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
NULLIFY (phi_g)
|
||||
ALLOCATE (phi_g)
|
||||
CALL pw_pool_create_pw(pw_pool, phi_g, &
|
||||
CALL pw_pool%create_pw(phi_g, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_poisson_solve(poisson_env, rhob_g, vgc, phi_g, dphi_g)
|
||||
|
||||
CALL rs_grid_create(rpot, rs_desc)
|
||||
CALL rs_grid_set_box(grid_spme, rs=rpot)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, rhob_g)
|
||||
CALL pw_pool%give_back_pw(rhob_g)
|
||||
DEALLOCATE (rhob_g)
|
||||
|
||||
CALL rs_grid_zero(rpot)
|
||||
CALL pw_multiply_with(phi_g, green%p3m_charge)
|
||||
CALL pw_transfer(phi_g, rhob_r)
|
||||
CALL pw_pool_give_back_pw(pw_pool, phi_g)
|
||||
CALL pw_pool%give_back_pw(phi_g)
|
||||
DEALLOCATE (phi_g)
|
||||
CALL transfer_pw2rs(rpot, rhob_r)
|
||||
|
||||
|
|
@ -562,10 +560,10 @@ CONTAINS
|
|||
CALL rs_grid_set_box(grid_spme, rs=drpot(i))
|
||||
CALL pw_multiply_with(dphi_g(i), green%p3m_charge)
|
||||
CALL pw_transfer(dphi_g(i), rhob_r)
|
||||
CALL pw_pool_give_back_pw(pw_pool, dphi_g(i))
|
||||
CALL pw_pool%give_back_pw(dphi_g(i))
|
||||
CALL transfer_pw2rs(drpot(i), rhob_r)
|
||||
END DO
|
||||
CALL pw_pool_give_back_pw(pw_pool, rhob_r)
|
||||
CALL pw_pool%give_back_pw(rhob_r)
|
||||
DEALLOCATE (rhob_r)
|
||||
|
||||
!----------------- FORCE CALCULATION ----------------
|
||||
|
|
|
|||
|
|
@ -28,15 +28,12 @@ MODULE ewald_pw_methods
|
|||
USE pw_grid_types, ONLY: pw_grid_type
|
||||
USE pw_grids, ONLY: pw_grid_change
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_set
|
||||
! CJM, pw_poisson_rebuild
|
||||
USE pw_poisson_read_input, ONLY: pw_poisson_read_parameters
|
||||
USE pw_poisson_types, ONLY: do_ewald_ewald,&
|
||||
do_ewald_none,&
|
||||
do_ewald_pme,&
|
||||
do_ewald_spme,&
|
||||
pw_poisson_create,&
|
||||
pw_poisson_parameter_type,&
|
||||
pw_poisson_release,&
|
||||
pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
|
|
@ -95,7 +92,11 @@ CONTAINS
|
|||
dg=dg, poisson_env=poisson_env)
|
||||
CALL pw_grid_change(cell_hmat, pw_big_pool%pw_grid)
|
||||
CALL ewald_pw_rho0_setup(ewald_env, pw_big_pool%pw_grid, dg)
|
||||
CALL pw_poisson_release(poisson_env)
|
||||
IF (ASSOCIATED(poisson_env)) THEN
|
||||
CALL poisson_env%release()
|
||||
DEALLOCATE (poisson_env)
|
||||
NULLIFY (poisson_env)
|
||||
END IF
|
||||
CALL ewald_pw_set(ewald_pw, pw_big_pool=pw_big_pool, &
|
||||
poisson_env=poisson_env)
|
||||
CASE (do_ewald_pme)
|
||||
|
|
@ -103,7 +104,8 @@ CONTAINS
|
|||
pw_small_pool=pw_small_pool, dg=dg, &
|
||||
poisson_env=poisson_env)
|
||||
IF (.NOT. ASSOCIATED(poisson_env)) THEN
|
||||
CALL pw_poisson_create(poisson_env)
|
||||
ALLOCATE (poisson_env)
|
||||
CALL poisson_env%create()
|
||||
CALL ewald_pw_set(ewald_pw, poisson_env=poisson_env)
|
||||
END IF
|
||||
CALL pw_grid_change(cell_hmat, pw_big_pool%pw_grid)
|
||||
|
|
@ -116,7 +118,8 @@ CONTAINS
|
|||
CALL ewald_pw_get(ewald_pw, pw_big_pool=pw_big_pool, &
|
||||
poisson_env=poisson_env)
|
||||
IF (.NOT. ASSOCIATED(poisson_env)) THEN
|
||||
CALL pw_poisson_create(poisson_env)
|
||||
ALLOCATE (poisson_env)
|
||||
CALL poisson_env%create()
|
||||
END IF
|
||||
CALL pw_grid_change(cell_hmat, pw_big_pool%pw_grid)
|
||||
CALL ewald_pw_set(ewald_pw, pw_big_pool=pw_big_pool, &
|
||||
|
|
|
|||
|
|
@ -36,13 +36,15 @@ MODULE ewald_pw_types
|
|||
pw_grid_setup
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_set
|
||||
USE pw_poisson_read_input, ONLY: pw_poisson_read_parameters
|
||||
USE pw_poisson_types, ONLY: &
|
||||
do_ewald_ewald, do_ewald_none, do_ewald_pme, do_ewald_spme, pw_poisson_create, &
|
||||
pw_poisson_parameter_type, pw_poisson_release, pw_poisson_retain, pw_poisson_type
|
||||
USE pw_poisson_types, ONLY: do_ewald_ewald,&
|
||||
do_ewald_none,&
|
||||
do_ewald_pme,&
|
||||
do_ewald_spme,&
|
||||
pw_poisson_parameter_type,&
|
||||
pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create,&
|
||||
pw_pool_p_type,&
|
||||
pw_pool_release,&
|
||||
pw_pool_retain,&
|
||||
pw_pool_type
|
||||
USE realspace_grid_types, ONLY: &
|
||||
realspace_grid_desc_type, realspace_grid_input_type, realspace_grid_type, rs_grid_create, &
|
||||
|
|
@ -103,7 +105,10 @@ CONTAINS
|
|||
CALL pw_pool_release(ewald_pw%pw_small_pool)
|
||||
CALL pw_pool_release(ewald_pw%pw_big_pool)
|
||||
CALL rs_grid_release_descriptor(ewald_pw%rs_desc)
|
||||
CALL pw_poisson_release(ewald_pw%poisson_env)
|
||||
IF (ASSOCIATED(ewald_pw%poisson_env)) THEN
|
||||
CALL ewald_pw%poisson_env%release()
|
||||
DEALLOCATE (ewald_pw%poisson_env)
|
||||
END IF
|
||||
CALL dg_release(ewald_pw%dg)
|
||||
DEALLOCATE (ewald_pw%dg)
|
||||
|
||||
|
|
@ -188,7 +193,8 @@ CONTAINS
|
|||
logger => cp_get_default_logger()
|
||||
output_unit = cp_print_key_unit_nr(logger, print_section, "", extension=".Log")
|
||||
IF (.NOT. ASSOCIATED(ewald_pw%poisson_env)) THEN
|
||||
CALL pw_poisson_create(ewald_pw%poisson_env)
|
||||
ALLOCATE (ewald_pw%poisson_env)
|
||||
CALL ewald_pw%poisson_env%create()
|
||||
END IF
|
||||
CALL pw_grid_create(pw_small_grid, mp_comm_self)
|
||||
CALL pw_grid_create(pw_big_grid, para_env)
|
||||
|
|
@ -251,7 +257,8 @@ CONTAINS
|
|||
logger => cp_get_default_logger()
|
||||
output_unit = cp_print_key_unit_nr(logger, print_section, "", extension=".Log")
|
||||
IF (.NOT. ASSOCIATED(ewald_pw%poisson_env)) THEN
|
||||
CALL pw_poisson_create(ewald_pw%poisson_env)
|
||||
ALLOCATE (ewald_pw%poisson_env)
|
||||
CALL ewald_pw%poisson_env%create()
|
||||
END IF
|
||||
CALL pw_grid_create(pw_big_grid, para_env)
|
||||
npts_s = gmax
|
||||
|
|
@ -350,12 +357,12 @@ CONTAINS
|
|||
TYPE(pw_poisson_type), OPTIONAL, POINTER :: poisson_env
|
||||
|
||||
IF (PRESENT(pw_big_pool)) THEN
|
||||
CALL pw_pool_retain(pw_big_pool)
|
||||
CALL pw_big_pool%retain()
|
||||
CALL pw_pool_release(ewald_pw%pw_big_pool)
|
||||
ewald_pw%pw_big_pool => pw_big_pool
|
||||
END IF
|
||||
IF (PRESENT(pw_small_pool)) THEN
|
||||
CALL pw_pool_retain(pw_small_pool)
|
||||
CALL pw_small_pool%retain()
|
||||
CALL pw_pool_release(ewald_pw%pw_small_pool)
|
||||
ewald_pw%pw_small_pool => pw_small_pool
|
||||
END IF
|
||||
|
|
@ -369,9 +376,12 @@ CONTAINS
|
|||
ewald_pw%dg => dg
|
||||
END IF
|
||||
IF (PRESENT(poisson_env)) THEN
|
||||
IF (ASSOCIATED(poisson_env)) &
|
||||
CALL pw_poisson_retain(poisson_env)
|
||||
CALL pw_poisson_release(ewald_pw%poisson_env)
|
||||
IF (ASSOCIATED(ewald_pw%poisson_env)) THEN
|
||||
IF (.NOT. ASSOCIATED(ewald_pw%poisson_env, poisson_env)) THEN
|
||||
CALL ewald_pw%poisson_env%release()
|
||||
DEALLOCATE (ewald_pw%poisson_env)
|
||||
END IF
|
||||
END IF
|
||||
ewald_pw%poisson_env => poisson_env
|
||||
END IF
|
||||
|
||||
|
|
|
|||
|
|
@ -31,8 +31,6 @@ MODULE ewald_spline_util
|
|||
pw_grid_setup
|
||||
USE pw_methods, ONLY: pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create,&
|
||||
pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_spline_utils, ONLY: &
|
||||
Eval_Interp_Spl3_pbc, Eval_d_Interp_Spl3_pbc, find_coeffs, pw_spline_do_precond, &
|
||||
|
|
@ -88,7 +86,7 @@ CONTAINS
|
|||
INTEGER :: bo(2, 3), iounit
|
||||
TYPE(cell_type), POINTER :: cell
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
TYPE(pw_type), POINTER :: pw
|
||||
TYPE(pw_type) :: pw
|
||||
|
||||
!
|
||||
! Setting Up Fit Procedure
|
||||
|
|
@ -97,7 +95,7 @@ CONTAINS
|
|||
CPASSERT(.NOT. ASSOCIATED(pw_grid))
|
||||
CPASSERT(.NOT. ASSOCIATED(pw_pool))
|
||||
CPASSERT(.NOT. ASSOCIATED(coeff))
|
||||
NULLIFY (cell, pw)
|
||||
NULLIFY (cell)
|
||||
|
||||
CALL cell_create(cell, hmat=hmat, periodic=(/1, 1, 1/))
|
||||
CALL pw_grid_create(pw_grid, para_env, local=.TRUE.)
|
||||
|
|
@ -112,14 +110,13 @@ CONTAINS
|
|||
"")
|
||||
! pw_pool initialized
|
||||
CALL pw_pool_create(pw_pool, pw_grid=pw_grid)
|
||||
ALLOCATE (pw, coeff)
|
||||
CALL pw_pool_create_pw(pw_pool, pw, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, coeff, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
ALLOCATE (coeff)
|
||||
CALL pw_pool%create_pw(pw, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(coeff, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
! Evaluate function on grid
|
||||
CALL eval_pw_TabLR(pw, pw_pool, coeff, Lg, gx, gy, gz, hmat_mm=hmat, &
|
||||
param_section=param_section, tag=tag)
|
||||
CALL pw_pool_give_back_pw(pw_pool, pw)
|
||||
DEALLOCATE (pw)
|
||||
CALL pw_pool%give_back_pw(pw)
|
||||
CALL cell_release(cell)
|
||||
|
||||
END SUBROUTINE Setup_Ewald_Spline
|
||||
|
|
@ -143,7 +140,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
SUBROUTINE eval_pw_TabLR(grid, pw_pool, TabLR, Lg, gx, gy, gz, hmat_mm, &
|
||||
param_section, tag)
|
||||
TYPE(pw_type), POINTER :: grid
|
||||
TYPE(pw_type), INTENT(INOUT) :: grid
|
||||
TYPE(pw_pool_type), POINTER :: pw_pool
|
||||
TYPE(pw_type), POINTER :: TabLR
|
||||
REAL(KIND=dp), DIMENSION(:), POINTER :: Lg, gx, gy, gz
|
||||
|
|
|
|||
|
|
@ -20,8 +20,7 @@ MODULE exstates_types
|
|||
USE input_section_types, ONLY: section_vals_type,&
|
||||
section_vals_val_get
|
||||
USE kinds, ONLY: dp
|
||||
USE pw_types, ONLY: pw_release,&
|
||||
pw_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
USE qs_local_rho_types, ONLY: local_rho_set_release,&
|
||||
local_rho_type
|
||||
#include "./base/base_uses.f90"
|
||||
|
|
@ -142,25 +141,25 @@ CONTAINS
|
|||
|
||||
IF (ASSOCIATED(ex_env)) THEN
|
||||
IF (ASSOCIATED(ex_env%vh_rspace%pw_grid)) THEN
|
||||
CALL pw_release(ex_env%vh_rspace)
|
||||
CALL ex_env%vh_rspace%release()
|
||||
END IF
|
||||
IF (ASSOCIATED(ex_env%vxc_rspace)) THEN
|
||||
DO iab = 1, SIZE(ex_env%vxc_rspace)
|
||||
CALL pw_release(ex_env%vxc_rspace(iab))
|
||||
CALL ex_env%vxc_rspace(iab)%release()
|
||||
END DO
|
||||
DEALLOCATE (ex_env%vxc_rspace)
|
||||
NULLIFY (ex_env%vxc_rspace)
|
||||
END IF
|
||||
IF (ASSOCIATED(ex_env%vtau_rspace)) THEN
|
||||
DO iab = 1, SIZE(ex_env%vtau_rspace)
|
||||
CALL pw_release(ex_env%vtau_rspace(iab))
|
||||
CALL ex_env%vtau_rspace(iab)%release()
|
||||
END DO
|
||||
DEALLOCATE (ex_env%vtau_rspace)
|
||||
NULLIFY (ex_env%vtau_rspace)
|
||||
END IF
|
||||
IF (ASSOCIATED(ex_env%vadmm_rspace)) THEN
|
||||
DO iab = 1, SIZE(ex_env%vadmm_rspace)
|
||||
CALL pw_release(ex_env%vadmm_rspace(iab))
|
||||
CALL ex_env%vadmm_rspace(iab)%release()
|
||||
END DO
|
||||
DEALLOCATE (ex_env%vadmm_rspace)
|
||||
NULLIFY (ex_env%vadmm_rspace)
|
||||
|
|
|
|||
|
|
@ -131,12 +131,9 @@ MODULE force_env_methods
|
|||
pw_copy,&
|
||||
pw_integral_ab,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE pwdft_environment, ONLY: pwdft_calc_energy_force
|
||||
USE pwdft_environment_types, ONLY: pwdft_environment_type
|
||||
|
|
@ -1490,14 +1487,14 @@ CONTAINS
|
|||
CALL get_qs_env(qs_env=force_env%sub_force_env(iforce_eval)%force_env%qs_env, &
|
||||
embed_pot=embed_pot, spin_embed_pot=spin_embed_pot, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, embed_pot)
|
||||
CALL auxbas_pw_pool%give_back_pw(embed_pot)
|
||||
IF (ASSOCIATED(embed_pot)) THEN
|
||||
CALL pw_release(embed_pot)
|
||||
CALL embed_pot%release()
|
||||
DEALLOCATE (embed_pot)
|
||||
END IF
|
||||
IF (ASSOCIATED(spin_embed_pot)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, spin_embed_pot)
|
||||
CALL pw_release(spin_embed_pot)
|
||||
CALL auxbas_pw_pool%give_back_pw(spin_embed_pot)
|
||||
CALL spin_embed_pot%release()
|
||||
DEALLOCATE (spin_embed_pot)
|
||||
END IF
|
||||
END IF
|
||||
|
|
@ -1665,14 +1662,14 @@ CONTAINS
|
|||
|
||||
! Prepare the pw object to store density differences
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, diff_rho_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(diff_rho_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(diff_rho_r)
|
||||
IF (opt_embed%open_shell_embed) THEN
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, diff_rho_spin, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(diff_rho_spin, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(diff_rho_spin)
|
||||
END IF
|
||||
|
||||
|
|
@ -1841,10 +1838,10 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
! Release embedding potential for subsystem
|
||||
CALL pw_release(embed_pot_subsys)
|
||||
CALL embed_pot_subsys%release()
|
||||
DEALLOCATE (embed_pot_subsys)
|
||||
IF (opt_embed%open_shell_embed) THEN
|
||||
CALL pw_release(spin_embed_pot_subsys)
|
||||
CALL spin_embed_pot_subsys%release()
|
||||
DEALLOCATE (spin_embed_pot_subsys)
|
||||
END IF
|
||||
|
||||
|
|
@ -1914,9 +1911,9 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
! Give away plane waves pools
|
||||
CALL pw_release(diff_rho_r)
|
||||
CALL diff_rho_r%release()
|
||||
IF (opt_embed%open_shell_embed) THEN
|
||||
CALL pw_release(diff_rho_spin)
|
||||
CALL diff_rho_spin%release()
|
||||
END IF
|
||||
|
||||
CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
|
||||
|
|
@ -1954,10 +1951,10 @@ CONTAINS
|
|||
CALL release_opt_embed(opt_embed)
|
||||
|
||||
! Deallocate embedding potential
|
||||
CALL pw_release(embed_pot)
|
||||
CALL embed_pot%release()
|
||||
DEALLOCATE (embed_pot)
|
||||
IF (opt_embed%open_shell_embed) THEN
|
||||
CALL pw_release(spin_embed_pot)
|
||||
CALL spin_embed_pot%release()
|
||||
DEALLOCATE (spin_embed_pot)
|
||||
END IF
|
||||
|
||||
|
|
|
|||
|
|
@ -58,8 +58,7 @@ MODULE hfx_exx
|
|||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_methods, ONLY: pw_scale
|
||||
USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
USE qs_energy_types, ONLY: qs_energy_type
|
||||
USE qs_environment_types, ONLY: get_qs_env,&
|
||||
|
|
@ -474,11 +473,11 @@ CONTAINS
|
|||
|
||||
! Clean
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vh_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(vh_rspace)
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc_rspace(ispin))
|
||||
IF (ASSOCIATED(vtau_rspace)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vtau_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vtau_rspace(ispin))
|
||||
END IF
|
||||
END DO
|
||||
DEALLOCATE (vxc_rspace)
|
||||
|
|
@ -487,7 +486,7 @@ CONTAINS
|
|||
IF (dft_control%do_admm) THEN
|
||||
DO ispin = 1, nspins
|
||||
IF (ASSOCIATED(vadmm_rspace)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vadmm_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vadmm_rspace(ispin))
|
||||
END IF
|
||||
END DO
|
||||
IF (ASSOCIATED(vadmm_rspace)) DEALLOCATE (vadmm_rspace)
|
||||
|
|
@ -680,13 +679,13 @@ CONTAINS
|
|||
|
||||
IF (ASSOCIATED(v_rspace_aux_fit)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace_aux_fit(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace_aux_fit(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_rspace_aux_fit)
|
||||
END IF
|
||||
IF (ASSOCIATED(v_dummy)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_dummy(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_dummy(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_dummy)
|
||||
END IF
|
||||
|
|
@ -712,13 +711,13 @@ CONTAINS
|
|||
|
||||
IF (ASSOCIATED(v_rspace)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_rspace)
|
||||
END IF
|
||||
IF (ASSOCIATED(v_dummy)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_dummy(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_dummy(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_dummy)
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -45,15 +45,11 @@ MODULE hfx_pw_methods
|
|||
pw_zero
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_create,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qs_collocate_density, ONLY: calculate_wavefunction
|
||||
USE qs_environment_types, ONLY: get_qs_env,&
|
||||
|
|
@ -137,22 +133,22 @@ CONTAINS
|
|||
CALL cp_fm_get_info(mo_coeff, ncol_global=norb)
|
||||
blocksize = MAX(1, MIN(blocksize, norb))
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, pot_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pot_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
ALLOCATE (rho_i(blocksize))
|
||||
ALLOCATE (rho_j(blocksize))
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, greenfn, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(greenfn, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
ip_section => section_vals_get_subs_vals(hfx_section, "INTERACTION_POTENTIAL")
|
||||
CALL section_vals_get(ip_section, explicit=explicit)
|
||||
potential_type = do_potential_coulomb
|
||||
|
|
@ -188,12 +184,12 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
DO iorb_block = 1, blocksize
|
||||
CALL pw_create(rho_i(iorb_block), rho_r%pw_grid, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_create(rho_j(iorb_block), rho_r%pw_grid, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL rho_i(iorb_block)%create(rho_r%pw_grid, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL rho_j(iorb_block)%create(rho_r%pw_grid, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
END DO
|
||||
|
||||
exchange_energy = 0.0_dp
|
||||
|
|
@ -259,14 +255,14 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
DO iorb_block = 1, blocksize
|
||||
CALL pw_release(rho_i(iorb_block))
|
||||
CALL pw_release(rho_j(iorb_block))
|
||||
CALL rho_i(iorb_block)%release()
|
||||
CALL rho_j(iorb_block)%release()
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, pot_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, greenfn)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(pot_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(greenfn)
|
||||
|
||||
iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
|
||||
extension=".scfLog")
|
||||
|
|
|
|||
|
|
@ -45,12 +45,9 @@ MODULE hirshfeld_methods
|
|||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_methods, ONLY: pw_integrate_function
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qs_environment_types, ONLY: get_qs_env,&
|
||||
qs_environment_type
|
||||
|
|
@ -295,7 +292,7 @@ CONTAINS
|
|||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho=rho)
|
||||
CALL qs_rho_get(rho, rho_r=rho_r, rho_r_valid=rho_r_valid)
|
||||
CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rhonorm, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhonorm, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
! loop over spins
|
||||
DO is = 1, SIZE(rho_r)
|
||||
IF (rho_r_valid) THEN
|
||||
|
|
@ -307,7 +304,7 @@ CONTAINS
|
|||
CALL hirshfeld_integration(qs_env, hirshfeld_env, rhonorm, charges(:, is))
|
||||
charges(:, is) = charges(:, is)*hirshfeld_env%charges(:)
|
||||
END DO
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhonorm)
|
||||
CALL auxbas_pw_pool%give_back_pw(rhonorm)
|
||||
|
||||
END SUBROUTINE comp_hirshfeld_charges
|
||||
! **************************************************************************************************
|
||||
|
|
@ -383,7 +380,7 @@ CONTAINS
|
|||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho=rho)
|
||||
CALL qs_rho_get(rho, rho_r=rho_r, rho_r_valid=rho_r_valid)
|
||||
CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rhonorm, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhonorm, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
!
|
||||
DO iloop = 1, maxloop
|
||||
|
||||
|
|
@ -422,7 +419,7 @@ CONTAINS
|
|||
|
||||
END DO
|
||||
!
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhonorm)
|
||||
CALL auxbas_pw_pool%give_back_pw(rhonorm)
|
||||
|
||||
END SUBROUTINE comp_hirshfeld_i_charges
|
||||
|
||||
|
|
@ -520,11 +517,11 @@ CONTAINS
|
|||
NULLIFY (fnorm)
|
||||
CALL get_hirshfeld_info(hirshfeld_env, fnorm=fnorm)
|
||||
IF (ASSOCIATED(fnorm)) THEN
|
||||
CALL pw_release(fnorm)
|
||||
CALL fnorm%release()
|
||||
DEALLOCATE (fnorm)
|
||||
END IF
|
||||
ALLOCATE (fnorm)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, fnorm, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(fnorm, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL set_hirshfeld_info(hirshfeld_env, fnorm=fnorm)
|
||||
|
||||
CALL transfer_rs2pw(rs_rho, fnorm)
|
||||
|
|
|
|||
|
|
@ -17,8 +17,7 @@ MODULE hirshfeld_types
|
|||
USE input_constants, ONLY: radius_default,&
|
||||
shape_function_gaussian
|
||||
USE kinds, ONLY: dp
|
||||
USE pw_types, ONLY: pw_release,&
|
||||
pw_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
#include "./base/base_uses.f90"
|
||||
|
||||
IMPLICIT NONE
|
||||
|
|
@ -112,7 +111,7 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
IF (ASSOCIATED(hirshfeld_env%fnorm)) THEN
|
||||
CALL pw_release(hirshfeld_env%fnorm)
|
||||
CALL hirshfeld_env%fnorm%release()
|
||||
DEALLOCATE (hirshfeld_env%fnorm)
|
||||
END IF
|
||||
|
||||
|
|
|
|||
|
|
@ -84,9 +84,7 @@ MODULE iao_analysis
|
|||
USE particle_types, ONLY: particle_type
|
||||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -990,8 +988,8 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
nspins = SIZE(iao_coef)
|
||||
nstart = MIN(1, n_rep)
|
||||
|
|
@ -1028,8 +1026,8 @@ CONTAINS
|
|||
END DO
|
||||
END DO
|
||||
DEALLOCATE (blk_sizes, first_bas)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_g)
|
||||
|
||||
END SUBROUTINE print_iao_cubes
|
||||
|
||||
|
|
@ -1072,8 +1070,8 @@ CONTAINS
|
|||
CALL qs_subsys_get(subsys, particles=particles)
|
||||
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
nspins = SIZE(ibo_coef)
|
||||
nstart = MIN(1, n_rep)
|
||||
|
|
@ -1108,8 +1106,8 @@ CONTAINS
|
|||
END DO
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_g)
|
||||
|
||||
END SUBROUTINE print_ibo_cubes
|
||||
|
||||
|
|
|
|||
|
|
@ -40,8 +40,7 @@ MODULE kg_correction
|
|||
pw_env_type
|
||||
USE pw_methods, ONLY: pw_integral_ab,&
|
||||
pw_scale
|
||||
USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
USE qs_environment_types, ONLY: get_qs_env,&
|
||||
qs_environment_type
|
||||
|
|
@ -263,7 +262,7 @@ CONTAINS
|
|||
CALL integrate_v_rspace(v_rspace=vxc_rho(ispin), &
|
||||
pmat=density_matrix(ispin), hmat=ks_matrix(ispin), &
|
||||
qs_env=qs_env, calculate_forces=calc_force)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc_rho(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
|
||||
END DO
|
||||
DEALLOCATE (vxc_rho)
|
||||
ekin_mol = -ekin_imol
|
||||
|
|
@ -337,7 +336,7 @@ CONTAINS
|
|||
calculate_forces=calc_force, &
|
||||
task_list_external=kg_env%subset(isub)%task_list)
|
||||
! clean up vxc_rho
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc_rho(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
|
||||
IF (ASSOCIATED(vxc_tau)) THEN
|
||||
CALL pw_scale(vxc_tau(ispin), -alpha*vxc_tau(ispin)%pw_grid%dvol)
|
||||
CALL integrate_v_rspace(v_rspace=vxc_tau(ispin), &
|
||||
|
|
@ -348,7 +347,7 @@ CONTAINS
|
|||
calculate_forces=calc_force, &
|
||||
task_list_external=kg_env%subset(isub)%task_list)
|
||||
! clean up vxc_rho
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc_tau(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc_tau(ispin))
|
||||
END IF
|
||||
END DO
|
||||
DEALLOCATE (vxc_rho)
|
||||
|
|
@ -477,7 +476,7 @@ CONTAINS
|
|||
CALL pw_scale(vxc_rho(ispin), vxc_rho(ispin)%pw_grid%dvol)
|
||||
lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
|
||||
CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, lri_v_int, calc_force, "LRI_AUX")
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc_rho(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
|
||||
END DO
|
||||
DEALLOCATE (vxc_rho)
|
||||
ekin_mol = -ekin_imol
|
||||
|
|
@ -507,7 +506,7 @@ CONTAINS
|
|||
lri_v_int, calc_force, &
|
||||
"LRI_AUX", atomlist=atomlist)
|
||||
! clean up vxc_rho
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc_rho(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
|
||||
END DO
|
||||
DEALLOCATE (vxc_rho)
|
||||
|
||||
|
|
@ -720,7 +719,7 @@ CONTAINS
|
|||
lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
|
||||
END IF
|
||||
CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, lri_v_int, calc_force, "LRI_AUX")
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc_rho(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
|
||||
END DO
|
||||
|
||||
DEALLOCATE (vxc_rho)
|
||||
|
|
@ -789,7 +788,7 @@ CONTAINS
|
|||
lri_v_int, calc_force, &
|
||||
"LRI_AUX", atomlist=atomlist)
|
||||
! clean up vxc_rho
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc_rho(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
|
||||
END DO
|
||||
DEALLOCATE (vxc_rho)
|
||||
|
||||
|
|
|
|||
|
|
@ -93,8 +93,6 @@ MODULE library_tests
|
|||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_create,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE realspace_grid_types, ONLY: &
|
||||
realspace_grid_desc_type, realspace_grid_input_type, realspace_grid_type, rs_grid_create, &
|
||||
|
|
@ -744,7 +742,7 @@ CONTAINS
|
|||
CALL pw_grid_setup(box%hmat, grid, grid_span=FULLSPACE, npts=np, fft_usage=.TRUE., iounit=iw)
|
||||
no = grid%npts
|
||||
|
||||
CALL pw_create(ca, grid, REALDATA3D, REALSPACE)
|
||||
CALL ca%create(grid, REALDATA3D, REALSPACE)
|
||||
CALL pw_zero(ca)
|
||||
|
||||
! .. rs input setting type
|
||||
|
|
@ -791,7 +789,7 @@ CONTAINS
|
|||
!cleanup
|
||||
CALL rs_grid_release(rs_grid)
|
||||
CALL rs_grid_release_descriptor(rs_desc)
|
||||
CALL pw_release(ca)
|
||||
CALL ca%release()
|
||||
CALL pw_grid_release(grid)
|
||||
CALL cell_release(box)
|
||||
CALL finalize_fft(para_env, wisdom_file=globenv%fftw_wisdom_file_name)
|
||||
|
|
@ -940,9 +938,9 @@ CONTAINS
|
|||
! note that the number of grid points might be different from what the user requested (fft-able needed)
|
||||
no = grid%npts
|
||||
|
||||
CALL pw_create(ca, grid, COMPLEXDATA1D, RECIPROCALSPACE)
|
||||
CALL pw_create(cb, grid, COMPLEXDATA3D, REALSPACE)
|
||||
CALL pw_create(cc, grid, COMPLEXDATA1D, RECIPROCALSPACE)
|
||||
CALL ca%create(grid, COMPLEXDATA1D, RECIPROCALSPACE)
|
||||
CALL cb%create(grid, COMPLEXDATA3D, REALSPACE)
|
||||
CALL cc%create(grid, COMPLEXDATA1D, RECIPROCALSPACE)
|
||||
|
||||
! initialize data
|
||||
CALL pw_zero(ca)
|
||||
|
|
@ -998,9 +996,9 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
! done with these grids
|
||||
CALL pw_release(ca)
|
||||
CALL pw_release(cb)
|
||||
CALL pw_release(cc)
|
||||
CALL ca%release()
|
||||
CALL cb%release()
|
||||
CALL cc%release()
|
||||
CALL pw_grid_release(grid)
|
||||
|
||||
END DO
|
||||
|
|
|
|||
|
|
@ -30,9 +30,7 @@ MODULE localization_tb
|
|||
USE particle_types, ONLY: particle_type
|
||||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
|
|
@ -180,12 +178,12 @@ CONTAINS
|
|||
|
||||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
NULLIFY (marked_states, qs_loc_env_homo)
|
||||
ALLOCATE (qs_loc_env_homo)
|
||||
|
|
@ -212,8 +210,8 @@ CONTAINS
|
|||
IF (qs_loc_env_homo%do_localize) THEN
|
||||
CALL loc_dipole(qs_env%input, dft_control, qs_loc_env_homo, logger, qs_env)
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
CALL qs_loc_env_release(qs_loc_env_homo)
|
||||
DEALLOCATE (qs_loc_env_homo)
|
||||
IF (ASSOCIATED(marked_states)) THEN
|
||||
|
|
|
|||
|
|
@ -64,9 +64,7 @@ MODULE minbas_wfn_analysis
|
|||
USE particle_types, ONLY: particle_type
|
||||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -522,8 +520,8 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
! loop over list of atoms
|
||||
CALL section_vals_val_get(minbas_section, "ATOM_LIST", n_rep_val=n_rep)
|
||||
|
|
@ -563,8 +561,8 @@ CONTAINS
|
|||
END DO
|
||||
END IF
|
||||
DEALLOCATE (blk_sizes, first_bas)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_g)
|
||||
|
||||
END SUBROUTINE post_minbas_cubes
|
||||
|
||||
|
|
|
|||
|
|
@ -95,9 +95,7 @@ MODULE mixed_cdft_methods
|
|||
USE pw_methods, ONLY: pw_copy,&
|
||||
pw_scale,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE
|
||||
USE qs_cdft_types, ONLY: cdft_control_type
|
||||
|
|
@ -653,8 +651,8 @@ CONTAINS
|
|||
! In principle, we could reduce the memory footprint of becke_pot by only transferring the nonzero portion
|
||||
! of the potential, but this would require a custom integrate_v_rspace
|
||||
ALLOCATE (cdft_control_target%group(1)%weight)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control_target%group(1)%weight, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control_target%group(1)%weight, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(cdft_control_target%group(1)%weight)
|
||||
! Assemble the recved slices
|
||||
DO j = 1, SIZE(mixed_cdft%source_list)
|
||||
|
|
@ -947,21 +945,20 @@ CONTAINS
|
|||
! Weight function
|
||||
DO igroup = 1, SIZE(cdft_control_target%group)
|
||||
ALLOCATE (cdft_control_target%group(igroup)%weight)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool_target, &
|
||||
cdft_control_target%group(igroup)%weight, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool_target%create_pw(cdft_control_target%group(igroup)%weight, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
! We have ensured that the grids are consistent => no danger in using explicit copy
|
||||
CALL pw_copy(cdft_control_source%group(igroup)%weight, cdft_control_target%group(igroup)%weight)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool_source, cdft_control_source%group(igroup)%weight)
|
||||
CALL auxbas_pw_pool_source%give_back_pw(cdft_control_source%group(igroup)%weight)
|
||||
DEALLOCATE (cdft_control_source%group(igroup)%weight)
|
||||
END DO
|
||||
! Cavity
|
||||
IF (cdft_control_source%type == outer_scf_becke_constraint) THEN
|
||||
IF (cdft_control_source%becke_control%cavity_confine) THEN
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool_target, cdft_control_target%becke_control%cavity, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool_target%create_pw(cdft_control_target%becke_control%cavity, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(cdft_control_source%becke_control%cavity, cdft_control_target%becke_control%cavity)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool_source, cdft_control_source%becke_control%cavity)
|
||||
CALL auxbas_pw_pool_source%give_back_pw(cdft_control_source%becke_control%cavity)
|
||||
END IF
|
||||
END IF
|
||||
! Gradients
|
||||
|
|
@ -987,11 +984,10 @@ CONTAINS
|
|||
IF (.NOT. ASSOCIATED(cdft_control_target%charge)) &
|
||||
ALLOCATE (cdft_control_target%charge(cdft_control_target%natoms))
|
||||
DO iatom = 1, cdft_control_target%natoms
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool_target, &
|
||||
cdft_control_target%charge(iatom), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool_target%create_pw(cdft_control_target%charge(iatom), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(cdft_control_source%charge(iatom), cdft_control_target%charge(iatom))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool_source, cdft_control_source%charge(iatom))
|
||||
CALL auxbas_pw_pool_source%give_back_pw(cdft_control_source%charge(iatom))
|
||||
END DO
|
||||
END IF
|
||||
! Set some flags so the weight is not rebuilt during SCF
|
||||
|
|
@ -2585,8 +2581,8 @@ CONTAINS
|
|||
DEALLOCATE (cores)
|
||||
END DO
|
||||
DEALLOCATE (pab)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control%becke_control%cavity, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control%becke_control%cavity, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL transfer_rs2pw(rs_cavity, cdft_control%becke_control%cavity)
|
||||
CALL hfun_zero(cdft_control%becke_control%cavity%cr3d, &
|
||||
cdft_control%becke_control%eps_cavity, &
|
||||
|
|
@ -2672,7 +2668,7 @@ CONTAINS
|
|||
bo(1, 2) + offset_dlb:bo(2, 2), &
|
||||
bo_conf(1, 3):bo_conf(2, 3))
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%becke_control%cavity)
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
|
||||
END IF
|
||||
IF (mixed_cdft%is_special) THEN
|
||||
DO i = 1, SIZE(mixed_cdft%dest_list)
|
||||
|
|
|
|||
|
|
@ -85,9 +85,7 @@ MODULE mp2_cphf
|
|||
pw_zero
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -1506,8 +1504,8 @@ CONTAINS
|
|||
CALL get_qs_env(qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
poisson_env=poisson_env)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, vhxc_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(vhxc_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
IF (use_virial) h_stress = virial%pv_virial
|
||||
IF (debug_forces) THEN
|
||||
deb(1:3) = force(1)%rho_elec(1:3, 1)
|
||||
|
|
@ -1575,13 +1573,13 @@ CONTAINS
|
|||
END DO
|
||||
END IF
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc_rspace(ispin))
|
||||
IF (ASSOCIATED(vtau_rspace)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vtau_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vtau_rspace(ispin))
|
||||
END IF
|
||||
END DO
|
||||
DEALLOCATE (vxc_rspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vhxc_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(vhxc_rspace)
|
||||
IF (ASSOCIATED(vtau_rspace)) DEALLOCATE (vtau_rspace)
|
||||
|
||||
DO ispin = 1, nspins
|
||||
|
|
@ -1594,15 +1592,15 @@ CONTAINS
|
|||
poisson_env=poisson_env)
|
||||
|
||||
! get some of the grids ready
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, pot_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, pot_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_tot_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pot_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pot_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_zero(rho_tot_g)
|
||||
|
||||
|
|
@ -1614,9 +1612,9 @@ CONTAINS
|
|||
IF (use_virial) THEN
|
||||
ALLOCATE (dvg(3))
|
||||
DO idir = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, dvg(idir), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dvg(idir), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
END IF
|
||||
|
||||
|
|
@ -1638,14 +1636,14 @@ CONTAINS
|
|||
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,F16.8)") "DEBUG VIRIAL:: core ", e_dummy
|
||||
END IF
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vh_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(vh_rspace)
|
||||
|
||||
IF (use_virial) THEN
|
||||
! update virial if necessary with the volume term
|
||||
! first create pw auxiliary stuff
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, temp_pw_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(temp_pw_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
! make a copy of the MP2 density in G space
|
||||
CALL pw_copy(rho_tot_g, temp_pw_g)
|
||||
|
|
@ -1676,9 +1674,9 @@ CONTAINS
|
|||
IF (debug_forces .AND. iounit > 0) WRITE (iounit, "(T3,A,T33,F16.8)") "DEBUG VIRIAL:: Hartree ", third_tr(h_stress)
|
||||
|
||||
! free stuff
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, temp_pw_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(temp_pw_g)
|
||||
DO idir = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dvg(idir))
|
||||
CALL auxbas_pw_pool%give_back_pw(dvg(idir))
|
||||
END DO
|
||||
DEALLOCATE (dvg)
|
||||
|
||||
|
|
@ -1877,7 +1875,7 @@ CONTAINS
|
|||
calculate_forces=.TRUE., basis_type="AUX_FIT", &
|
||||
task_list_external=task_list_aux_fit, pmat=rho_ao_aux(ispin))
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vadmm_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vadmm_rspace(ispin))
|
||||
END DO
|
||||
IF (use_virial) virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - h_stress)
|
||||
DEALLOCATE (vadmm_rspace)
|
||||
|
|
@ -1965,9 +1963,9 @@ CONTAINS
|
|||
END IF
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, pot_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, pot_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(pot_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(pot_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_g)
|
||||
|
||||
! Release linres stuff
|
||||
CALL p_env_release(p_env)
|
||||
|
|
|
|||
|
|
@ -44,9 +44,7 @@ MODULE mp2_eri_gpw
|
|||
pw_scale, pw_transfer, pw_truncated, pw_zero
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -1028,18 +1026,18 @@ CONTAINS
|
|||
pw_env_external=pw_env_sub, sab_orb_external=sab_orb_sub)
|
||||
|
||||
! get some of the grids ready
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, pot_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, psi_L, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pot_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(psi_L, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
! run the FFT once, to set up buffers and to take into account the memory
|
||||
CALL pw_zero(rho_r)
|
||||
|
|
@ -1084,10 +1082,10 @@ CONTAINS
|
|||
CALL timeset(routineN, handle)
|
||||
|
||||
! and now free the whole lot
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, pot_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, psi_L)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(pot_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(psi_L)
|
||||
|
||||
CALL deallocate_task_list(task_list_sub)
|
||||
CALL pw_env_release(pw_env_sub, para_env=para_env_sub)
|
||||
|
|
|
|||
|
|
@ -46,11 +46,9 @@ MODULE mp2_gpw_method
|
|||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qs_collocate_density, ONLY: calculate_wavefunction
|
||||
USE qs_environment_types, ONLY: qs_environment_type
|
||||
|
|
@ -362,9 +360,9 @@ CONTAINS
|
|||
|
||||
ALLOCATE (psi_i(my_I_occupied_start:my_I_occupied_end))
|
||||
DO i = my_I_occupied_start, my_I_occupied_end
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, psi_i(i), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(psi_i(i), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL calculate_wavefunction(mo_coeff, i, psi_i(i), rho_g, atomic_kind_set, &
|
||||
qs_kind_set, cell, dft_control, particle_set, &
|
||||
pw_env_sub, external_vector=my_Cocc(:, i - my_I_occupied_start + 1))
|
||||
|
|
@ -545,7 +543,7 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
DO i = my_I_occupied_start, my_I_occupied_end
|
||||
CALL pw_release(psi_i(i))
|
||||
CALL psi_i(i)%release()
|
||||
END DO
|
||||
DEALLOCATE (psi_i)
|
||||
|
||||
|
|
|
|||
|
|
@ -57,9 +57,7 @@ MODULE mp2_ri_grad
|
|||
USE particle_types, ONLY: particle_type
|
||||
USE pw_env_types, ONLY: pw_env_type
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_type
|
||||
|
|
@ -343,13 +341,13 @@ CONTAINS
|
|||
! for calculate the MP2-volume contribution to the virial
|
||||
! (hartree potential derivatives)
|
||||
IF (use_virial) THEN
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g_copy, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g_copy, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, dvg(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dvg(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
END IF
|
||||
|
||||
|
|
@ -407,9 +405,9 @@ CONTAINS
|
|||
DEALLOCATE (atom_of_kind)
|
||||
|
||||
IF (use_virial) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_g_copy)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_g_copy)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dvg(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(dvg(i))
|
||||
END DO
|
||||
END IF
|
||||
|
||||
|
|
|
|||
|
|
@ -53,9 +53,7 @@ MODULE negf_env_types
|
|||
USE particle_types, ONLY: particle_type
|
||||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE,&
|
||||
pw_type
|
||||
|
|
@ -797,13 +795,13 @@ CONTAINS
|
|||
CALL dbcsr_copy(matrix_b=hmat%matrix, matrix_a=matrix_s_kp(1, 1)%matrix)
|
||||
CALL dbcsr_set(hmat%matrix, 0.0_dp)
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, v_hartree, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(v_hartree, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL negf_env_init_v_hartree(v_hartree, negf_env%contacts, negf_control%contacts)
|
||||
|
||||
CALL integrate_v_rspace(v_rspace=v_hartree, hmat=hmat, qs_env=qs_env, &
|
||||
calculate_forces=.FALSE., compute_tau=.FALSE., gapw=.FALSE.)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, v_hartree)
|
||||
CALL pw_pool%give_back_pw(v_hartree)
|
||||
|
||||
CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=hmat%matrix, &
|
||||
fm=negf_env%v_hartree_s, &
|
||||
|
|
|
|||
|
|
@ -67,14 +67,11 @@ MODULE optimize_embedding_potential
|
|||
pw_transfer, pw_zero
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qs_collocate_density, ONLY: calculate_rho_resp_all,&
|
||||
calculate_wavefunction
|
||||
|
|
@ -235,18 +232,18 @@ CONTAINS
|
|||
! Create embedding potential and set to zero
|
||||
NULLIFY (embed_pot)
|
||||
ALLOCATE (embed_pot)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(embed_pot)
|
||||
|
||||
! Spin embedding potential if asked
|
||||
IF (open_shell_embed) THEN
|
||||
NULLIFY (spin_embed_pot)
|
||||
ALLOCATE (spin_embed_pot)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, spin_embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(spin_embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(spin_embed_pot)
|
||||
END IF
|
||||
|
||||
|
|
@ -254,9 +251,9 @@ CONTAINS
|
|||
IF (Coulomb_guess) THEN
|
||||
NULLIFY (pot_diff)
|
||||
ALLOCATE (pot_diff)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, pot_diff, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pot_diff, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(pot_diff)
|
||||
END IF
|
||||
|
||||
|
|
@ -265,9 +262,9 @@ CONTAINS
|
|||
! Now the constant potential is the Coulomb one
|
||||
NULLIFY (const_pot)
|
||||
ALLOCATE (const_pot)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, const_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(const_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(const_pot)
|
||||
END IF
|
||||
|
||||
|
|
@ -400,9 +397,9 @@ CONTAINS
|
|||
size_prev_dens = SUM(opt_embed%all_nspins(1:(SIZE(opt_embed%all_nspins) - 1)))
|
||||
ALLOCATE (opt_embed%prev_subsys_dens(size_prev_dens))
|
||||
DO i_dens = 1, size_prev_dens
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, opt_embed%prev_subsys_dens(i_dens), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(opt_embed%prev_subsys_dens(i_dens), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(opt_embed%prev_subsys_dens(i_dens))
|
||||
END DO
|
||||
ALLOCATE (opt_embed%max_subsys_dens_diff(size_prev_dens))
|
||||
|
|
@ -422,16 +419,16 @@ CONTAINS
|
|||
IF (opt_embed%fab) THEN
|
||||
NULLIFY (opt_embed%prev_embed_pot)
|
||||
ALLOCATE (opt_embed%prev_embed_pot)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, opt_embed%prev_embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(opt_embed%prev_embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(opt_embed%prev_embed_pot)
|
||||
IF (opt_embed%open_shell_embed) THEN
|
||||
NULLIFY (opt_embed%prev_spin_embed_pot)
|
||||
ALLOCATE (opt_embed%prev_spin_embed_pot)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, opt_embed%prev_spin_embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(opt_embed%prev_spin_embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(opt_embed%prev_spin_embed_pot)
|
||||
END IF
|
||||
END IF
|
||||
|
|
@ -654,15 +651,15 @@ CONTAINS
|
|||
!CALL get_qs_env(qs_env=qs_env, &
|
||||
! embed_pot=embed_pot)
|
||||
ALLOCATE (embed_pot)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool_subsys, embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool_subsys%create_pw(embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
IF (open_shell_embed) THEN
|
||||
! Create spin embedding potential
|
||||
ALLOCATE (spin_embed_pot)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool_subsys, spin_embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool_subsys%create_pw(spin_embed_pot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
END IF
|
||||
! Read the cubes
|
||||
CALL read_embed_pot_cube(embed_pot, spin_embed_pot, qs_section, open_shell_embed)
|
||||
|
|
@ -908,7 +905,7 @@ CONTAINS
|
|||
|
||||
IF (ASSOCIATED(opt_embed%prev_subsys_dens)) THEN
|
||||
DO i_dens = 1, SIZE(opt_embed%prev_subsys_dens)
|
||||
CALL pw_release(opt_embed%prev_subsys_dens(i_dens))
|
||||
CALL opt_embed%prev_subsys_dens(i_dens)%release()
|
||||
END DO
|
||||
DEALLOCATE (opt_embed%prev_subsys_dens)
|
||||
END IF
|
||||
|
|
@ -917,26 +914,26 @@ CONTAINS
|
|||
DEALLOCATE (opt_embed%all_nspins)
|
||||
|
||||
IF (ASSOCIATED(opt_embed%const_pot)) THEN
|
||||
CALL pw_release(opt_embed%const_pot)
|
||||
CALL opt_embed%const_pot%release()
|
||||
DEALLOCATE (opt_embed%const_pot)
|
||||
END IF
|
||||
|
||||
IF (ASSOCIATED(opt_embed%pot_diff)) THEN
|
||||
CALL pw_release(opt_embed%pot_diff)
|
||||
CALL opt_embed%pot_diff%release()
|
||||
DEALLOCATE (opt_embed%pot_diff)
|
||||
END IF
|
||||
|
||||
IF (ASSOCIATED(opt_embed%prev_embed_pot)) THEN
|
||||
CALL pw_release(opt_embed%prev_embed_pot)
|
||||
CALL opt_embed%prev_embed_pot%release()
|
||||
DEALLOCATE (opt_embed%prev_embed_pot)
|
||||
END IF
|
||||
IF (ASSOCIATED(opt_embed%prev_spin_embed_pot)) THEN
|
||||
CALL pw_release(opt_embed%prev_spin_embed_pot)
|
||||
CALL opt_embed%prev_spin_embed_pot%release()
|
||||
DEALLOCATE (opt_embed%prev_spin_embed_pot)
|
||||
END IF
|
||||
IF (ASSOCIATED(opt_embed%v_w)) THEN
|
||||
DO i_spin = 1, SIZE(opt_embed%v_w)
|
||||
CALL pw_release(opt_embed%v_w(i_spin))
|
||||
CALL opt_embed%v_w(i_spin)%release()
|
||||
END DO
|
||||
DEALLOCATE (opt_embed%v_w)
|
||||
END IF
|
||||
|
|
@ -996,19 +993,17 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
poisson_env=poisson_env)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
v_resp_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_resp_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
v_resp_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_resp_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_resp, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_resp, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
! Calculate charge density
|
||||
CALL pw_zero(rho_resp)
|
||||
|
|
@ -1030,9 +1025,9 @@ CONTAINS
|
|||
CALL pw_copy(v_resp_rspace, v_rspace)
|
||||
|
||||
! Release plane waves
|
||||
CALL pw_release(v_resp_gspace)
|
||||
CALL pw_release(v_resp_rspace)
|
||||
CALL pw_release(rho_resp)
|
||||
CALL v_resp_gspace%release()
|
||||
CALL v_resp_rspace%release()
|
||||
CALL rho_resp%release()
|
||||
|
||||
! Deallocate map_index array
|
||||
DEALLOCATE (map_index)
|
||||
|
|
@ -1074,9 +1069,9 @@ CONTAINS
|
|||
! Create embedding potential and set to zero
|
||||
NULLIFY (embed_pot_subsys)
|
||||
ALLOCATE (embed_pot_subsys)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool_subsys, embed_pot_subsys, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool_subsys%create_pw(embed_pot_subsys, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
! Hard copy the grid
|
||||
CALL pw_copy(embed_pot, embed_pot_subsys)
|
||||
|
|
@ -1084,9 +1079,9 @@ CONTAINS
|
|||
IF (open_shell_embed) THEN
|
||||
NULLIFY (spin_embed_pot_subsys)
|
||||
ALLOCATE (spin_embed_pot_subsys)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool_subsys, spin_embed_pot_subsys, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool_subsys%create_pw(spin_embed_pot_subsys, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
! Hard copy the grid
|
||||
IF (change_spin_sign) THEN
|
||||
CALL pw_axpy(spin_embed_pot, spin_embed_pot_subsys, -1.0_dp, 0.0_dp, allow_noncompatible_grids=.TRUE.)
|
||||
|
|
@ -1414,21 +1409,21 @@ CONTAINS
|
|||
! Get some of the grids ready
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, potential_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(potential_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, dr2_pot, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dr2_pot, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, grid_reg, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(grid_reg, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, grid_reg_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(grid_reg_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(grid_reg_g)
|
||||
|
||||
! Transfer potential to the reciprocal space
|
||||
|
|
@ -1449,17 +1444,17 @@ CONTAINS
|
|||
! Second, the contribution to the functional
|
||||
!
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, dpot(i), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, dpot_g(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dpot(i), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dpot_g(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, square_norm_dpot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(square_norm_dpot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
DO i = 1, 3
|
||||
n(:) = 0
|
||||
|
|
@ -1491,14 +1486,14 @@ CONTAINS
|
|||
reg_term = 2*lambda*pw_integrate_function(fun=square_norm_dpot)
|
||||
|
||||
! Release
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, potential_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dr2_pot)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, grid_reg)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, grid_reg_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, square_norm_dpot)
|
||||
CALL auxbas_pw_pool%give_back_pw(potential_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(dr2_pot)
|
||||
CALL auxbas_pw_pool%give_back_pw(grid_reg)
|
||||
CALL auxbas_pw_pool%give_back_pw(grid_reg_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(square_norm_dpot)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dpot(i))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dpot_g(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(dpot(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(dpot_g(i))
|
||||
END DO
|
||||
|
||||
END SUBROUTINE grid_regularize
|
||||
|
|
@ -1796,13 +1791,13 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
|
||||
! get some of the grids ready
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, psi_L, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(psi_L, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
! Create wf_vector and auxiliary wave functions
|
||||
ALLOCATE (wf_vector(dimen_aux))
|
||||
|
|
@ -1914,8 +1909,8 @@ CONTAINS
|
|||
|
||||
! Deallocate memory and release objects
|
||||
DEALLOCATE (wf_vector)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, psi_L)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(psi_L)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_g)
|
||||
|
||||
IF (open_shell_embed) THEN
|
||||
CALL cp_fm_release(embed_pot_coef_spin)
|
||||
|
|
@ -2549,9 +2544,9 @@ CONTAINS
|
|||
NULLIFY (new_embed_pot)
|
||||
ALLOCATE (new_embed_pot(nspins))
|
||||
DO i_spin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, new_embed_pot(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(new_embed_pot(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(new_embed_pot(i_spin))
|
||||
END DO
|
||||
|
||||
|
|
@ -2585,13 +2580,13 @@ CONTAINS
|
|||
NULLIFY (temp_embed_pot)
|
||||
ALLOCATE (temp_embed_pot(nspins))
|
||||
DO i_spin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_n_1(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_n_1(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(rho_n_1(i_spin))
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, temp_embed_pot(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(temp_embed_pot(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(temp_embed_pot(i_spin))
|
||||
END DO
|
||||
CALL pw_copy(diff_rho_r, rho_n_1(1))
|
||||
|
|
@ -2668,15 +2663,15 @@ CONTAINS
|
|||
CALL pw_scale(spin_embed_pot, a=0.5_dp)
|
||||
|
||||
DO i_spin = 1, nspins
|
||||
CALL pw_release(rho_n_1(i_spin))
|
||||
CALL pw_release(temp_embed_pot(i_spin))
|
||||
CALL rho_n_1(i_spin)%release()
|
||||
CALL temp_embed_pot(i_spin)%release()
|
||||
END DO
|
||||
DEALLOCATE (rho_n_1)
|
||||
DEALLOCATE (temp_embed_pot)
|
||||
END IF
|
||||
|
||||
DO i_spin = 1, nspins
|
||||
CALL pw_release(new_embed_pot(i_spin))
|
||||
CALL new_embed_pot(i_spin)%release()
|
||||
END DO
|
||||
|
||||
DEALLOCATE (new_embed_pot)
|
||||
|
|
@ -2742,9 +2737,9 @@ CONTAINS
|
|||
NULLIFY (v_w_ref)
|
||||
ALLOCATE (v_w_ref(nspins))
|
||||
DO i_spin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_w_ref(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_w_ref(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
END DO
|
||||
CALL Von_Weizsacker(rho_r_ref, v_w_ref, qs_env, vw_cutoff, vw_smooth_cutoff_range)
|
||||
! For the first step previous are set to current
|
||||
|
|
@ -2766,19 +2761,19 @@ CONTAINS
|
|||
NULLIFY (curr_rho)
|
||||
ALLOCATE (curr_rho(nspins))
|
||||
DO i_spin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, new_embed_pot(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(new_embed_pot(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(new_embed_pot(i_spin))
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_w(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_w(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(v_w(i_spin))
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, curr_rho(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(curr_rho(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(curr_rho(i_spin))
|
||||
END DO
|
||||
|
||||
|
|
@ -2822,9 +2817,9 @@ CONTAINS
|
|||
! Reconstruct corrent spin components of the potential
|
||||
ALLOCATE (temp_embed_pot(nspins))
|
||||
DO i_spin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, temp_embed_pot(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(temp_embed_pot(i_spin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(temp_embed_pot(i_spin))
|
||||
END DO
|
||||
CALL pw_copy(embed_pot, temp_embed_pot(1))
|
||||
|
|
@ -2863,16 +2858,16 @@ CONTAINS
|
|||
CALL pw_scale(spin_embed_pot, a=0.5_dp)
|
||||
|
||||
DO i_spin = 1, nspins
|
||||
CALL pw_release(temp_embed_pot(i_spin))
|
||||
CALL temp_embed_pot(i_spin)%release()
|
||||
END DO
|
||||
DEALLOCATE (temp_embed_pot)
|
||||
|
||||
END IF
|
||||
|
||||
DO i_spin = 1, nspins
|
||||
CALL pw_release(curr_rho(i_spin))
|
||||
CALL pw_release(new_embed_pot(i_spin))
|
||||
CALL pw_release(v_w(i_spin))
|
||||
CALL curr_rho(i_spin)%release()
|
||||
CALL new_embed_pot(i_spin)%release()
|
||||
CALL v_w(i_spin)%release()
|
||||
END DO
|
||||
|
||||
DEALLOCATE (new_embed_pot)
|
||||
|
|
@ -2930,9 +2925,9 @@ CONTAINS
|
|||
NULLIFY (rho_g)
|
||||
ALLOCATE (rho_g(nspins))
|
||||
DO i_spin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g(i_spin), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g(i_spin), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_transfer(rho_r(i_spin), rho_g(i_spin))
|
||||
END DO
|
||||
|
||||
|
|
@ -3030,7 +3025,7 @@ CONTAINS
|
|||
CALL xc_rho_set_release(rho_set, pw_pool=auxbas_pw_pool)
|
||||
|
||||
DO i_spin = 1, nspins
|
||||
CALL pw_release(rho_g(i_spin))
|
||||
CALL rho_g(i_spin)%release()
|
||||
END DO
|
||||
DEALLOCATE (rho_g)
|
||||
|
||||
|
|
@ -3333,17 +3328,17 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
|
||||
! Create embedding potential and set to zero
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, pot_alpha, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pot_alpha, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(pot_alpha)
|
||||
|
||||
CALL pw_copy(embed_pot, pot_alpha)
|
||||
|
||||
IF (open_shell_embed) THEN
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, pot_beta, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pot_beta, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_copy(embed_pot, pot_beta)
|
||||
! Add spin potential to the alpha, and subtract from the beta part
|
||||
CALL pw_axpy(embed_pot_spin, pot_alpha, 1.0_dp)
|
||||
|
|
@ -3370,9 +3365,9 @@ CONTAINS
|
|||
CALL cp_print_key_finished_output(unit_nr, logger, input, &
|
||||
"DFT%QS%OPT_EMBED%WRITE_SIMPLE_GRID")
|
||||
! Release structures
|
||||
CALL pw_release(pot_alpha)
|
||||
CALL pot_alpha%release()
|
||||
IF (open_shell_embed) THEN
|
||||
CALL pw_release(pot_beta)
|
||||
CALL pot_beta%release()
|
||||
END IF
|
||||
|
||||
END IF
|
||||
|
|
|
|||
52
src/pme.F
52
src/pme.F
|
|
@ -43,9 +43,7 @@ MODULE pme
|
|||
pw_transfer
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -167,10 +165,10 @@ CONTAINS
|
|||
allocate_centre=.TRUE.)
|
||||
END IF
|
||||
|
||||
CALL pw_pool_create_pw(pw_small_pool, rhos1, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_small_pool, rhos2, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_small_pool%create_pw(rhos1, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_small_pool%create_pw(rhos2, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
ALLOCATE (rden)
|
||||
CALL rs_grid_create(rden, rs_desc)
|
||||
|
|
@ -244,20 +242,20 @@ CONTAINS
|
|||
END DO
|
||||
END IF
|
||||
|
||||
CALL pw_pool_create_pw(pw_big_pool, rhob_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_big_pool%create_pw(rhob_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL transfer_rs2pw(rden, rhob_r)
|
||||
|
||||
!-------------- ELECTROSTATIC CALCULATION -----------
|
||||
|
||||
! allocate intermediate arrays
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(pw_big_pool, dphi_g(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_big_pool%create_pw(dphi_g(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
CALL pw_pool_create_pw(pw_big_pool, phi_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_big_pool%create_pw(phi_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
CALL pw_poisson_solve(poisson_env, rhob_r, vg_coulomb, phi_r, dphi_g, h_stress)
|
||||
|
||||
|
|
@ -298,12 +296,12 @@ CONTAINS
|
|||
END IF
|
||||
END DO
|
||||
IF (atprop%stress) THEN
|
||||
CALL pw_pool_create_pw(pw_big_pool, phi_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(pw_big_pool, rhob_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_big_pool%create_pw(phi_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_big_pool%create_pw(rhob_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
ffa = (0.5_dp/dg_rho0%zet(1))**2
|
||||
ffb = 1.0_dp/fourpi
|
||||
DO i = 1, 3
|
||||
|
|
@ -340,14 +338,14 @@ CONTAINS
|
|||
END DO
|
||||
END DO
|
||||
END DO
|
||||
CALL pw_pool_give_back_pw(pw_big_pool, phi_g)
|
||||
CALL pw_pool_give_back_pw(pw_big_pool, rhob_g)
|
||||
CALL pw_big_pool%give_back_pw(phi_g)
|
||||
CALL pw_big_pool%give_back_pw(rhob_g)
|
||||
END IF
|
||||
CALL rs_grid_release(rpot)
|
||||
DEALLOCATE (rpot)
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_big_pool, phi_r)
|
||||
CALL pw_big_pool%give_back_pw(phi_r)
|
||||
|
||||
!---------- END OF ELECTROSTATIC CALCULATION --------
|
||||
|
||||
|
|
@ -371,11 +369,11 @@ CONTAINS
|
|||
CALL rs_grid_create(drpot(i), rs_desc)
|
||||
CALL rs_grid_set_box(grid_b, rs=drpot(i))
|
||||
CALL pw_transfer(dphi_g(i), rhob_r)
|
||||
CALL pw_pool_give_back_pw(pw_big_pool, dphi_g(i))
|
||||
CALL pw_big_pool%give_back_pw(dphi_g(i))
|
||||
CALL transfer_pw2rs(drpot(i), rhob_r)
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_big_pool, rhob_r)
|
||||
CALL pw_big_pool%give_back_pw(rhob_r)
|
||||
|
||||
!----------------- FORCE CALCULATION ----------------
|
||||
|
||||
|
|
@ -475,8 +473,8 @@ CONTAINS
|
|||
CALL rs_grid_release(drpot(i))
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_small_pool, rhos1)
|
||||
CALL pw_pool_give_back_pw(pw_small_pool, rhos2)
|
||||
CALL pw_small_pool%give_back_pw(rhos1)
|
||||
CALL pw_small_pool%give_back_pw(rhos2)
|
||||
CALL structure_factor_deallocate(exp_igr)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
|
|||
|
|
@ -80,9 +80,7 @@ MODULE post_scf_bandstructure_utils
|
|||
post_scf_bandstructure_type
|
||||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -2136,8 +2134,8 @@ CONTAINS
|
|||
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, LDOS_3d, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(LDOS_3d, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
i_x_start = LBOUND(LDOS_3d%cr3d, 1)
|
||||
i_x_end = UBOUND(LDOS_3d%cr3d, 1)
|
||||
|
|
@ -2243,8 +2241,8 @@ CONTAINS
|
|||
! set back nimages
|
||||
dft_control%nimages = nimages
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, LDOS_3d)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(LDOS_3d)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_g)
|
||||
|
||||
CALL cp_cfm_release(cfm_work)
|
||||
CALL cp_cfm_release(cfm_weighted_dm_ikp)
|
||||
|
|
|
|||
|
|
@ -20,8 +20,6 @@ MODULE dg_rho0_types
|
|||
do_ewald_spme
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE,&
|
||||
pw_create,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
#include "../base/base_uses.f90"
|
||||
|
||||
|
|
@ -145,7 +143,7 @@ CONTAINS
|
|||
DEALLOCATE (dg_rho0%zet)
|
||||
END IF
|
||||
IF (ASSOCIATED(dg_rho0%density)) THEN
|
||||
CALL pw_release(dg_rho0%density)
|
||||
CALL dg_rho0%density%release()
|
||||
DEALLOCATE (dg_rho0%density)
|
||||
END IF
|
||||
NULLIFY (dg_rho0%gcc)
|
||||
|
|
@ -165,16 +163,16 @@ CONTAINS
|
|||
TYPE(pw_grid_type), POINTER :: pw_grid
|
||||
|
||||
IF (ASSOCIATED(dg_rho0%density)) THEN
|
||||
CALL pw_release(dg_rho0%density)
|
||||
CALL dg_rho0%density%release()
|
||||
ELSE
|
||||
ALLOCATE (dg_rho0%density)
|
||||
END IF
|
||||
SELECT CASE (dg_rho0%type)
|
||||
CASE (do_ewald_ewald)
|
||||
CALL pw_create(dg_rho0%density, pw_grid, REALDATA3D, REALSPACE)
|
||||
CALL dg_rho0%density%create(pw_grid, REALDATA3D, REALSPACE)
|
||||
CALL dg_rho0_pme_gauss(dg_rho0%density, dg_rho0%zet(1))
|
||||
CASE (do_ewald_pme)
|
||||
CALL pw_create(dg_rho0%density, pw_grid, REALDATA3D, REALSPACE)
|
||||
CALL dg_rho0%density%create(pw_grid, REALDATA3D, REALSPACE)
|
||||
CALL dg_rho0_pme_gauss(dg_rho0%density, dg_rho0%zet(1))
|
||||
CASE (do_ewald_spme)
|
||||
CPABORT('SPME type not implemented')
|
||||
|
|
|
|||
10
src/pw/dgs.F
10
src/pw/dgs.F
|
|
@ -31,8 +31,6 @@ MODULE dgs
|
|||
pw_multiply_with,&
|
||||
pw_zero
|
||||
USE pw_types, ONLY: COMPLEXDATA3D,&
|
||||
pw_create,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE realspace_grid_types, ONLY: realspace_grid_type
|
||||
USE structure_factors, ONLY: structure_factor_evaluate
|
||||
|
|
@ -869,7 +867,7 @@ CONTAINS
|
|||
|
||||
ALLOCATE (zs(nd(1)*nd(2)))
|
||||
zs = 0.0_dp
|
||||
CALL pw_create(cd, rho0%pw_grid, COMPLEXDATA3D, rho0%in_space)
|
||||
CALL cd%create(rho0%pw_grid, COMPLEXDATA3D, rho0%in_space)
|
||||
CALL pw_zero(cd)
|
||||
|
||||
za = CMPLX(0.0_dp, 0.0_dp, KIND=dp)
|
||||
|
|
@ -880,7 +878,7 @@ CONTAINS
|
|||
CALL pw_copy(cd, rhos1)
|
||||
|
||||
DEALLOCATE (zs)
|
||||
CALL pw_release(cd)
|
||||
CALL cd%release()
|
||||
|
||||
END SUBROUTINE dg_get_patch_1
|
||||
|
||||
|
|
@ -915,7 +913,7 @@ CONTAINS
|
|||
|
||||
ALLOCATE (zs(nd(1)*nd(2)))
|
||||
zs = 0.0_dp
|
||||
CALL pw_create(cd, rhos1%pw_grid, COMPLEXDATA3D, rho0%in_space)
|
||||
CALL cd%create(rhos1%pw_grid, COMPLEXDATA3D, rho0%in_space)
|
||||
CALL pw_zero(cd)
|
||||
|
||||
za = CMPLX(0.0_dp, 0.0_dp, KIND=dp)
|
||||
|
|
@ -929,7 +927,7 @@ CONTAINS
|
|||
CALL copy_cri(cd%cc3d, rhos1%cr3d, rhos2%cr3d)
|
||||
|
||||
DEALLOCATE (zs)
|
||||
CALL pw_release(cd)
|
||||
CALL cd%release()
|
||||
|
||||
END SUBROUTINE dg_get_patch_2
|
||||
|
||||
|
|
|
|||
|
|
@ -27,8 +27,6 @@ MODULE dielectric_methods
|
|||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create,&
|
||||
pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_release,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
|
|
@ -82,14 +80,14 @@ CONTAINS
|
|||
NULLIFY (dielectric%eps)
|
||||
NULLIFY (dielectric%deps_drho)
|
||||
ALLOCATE (dielectric%eps, dielectric%deps_drho)
|
||||
CALL pw_pool_create_pw(pw_pool, dielectric%eps, &
|
||||
CALL pw_pool%create_pw(dielectric%eps, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, dielectric%deps_drho, &
|
||||
CALL pw_pool%create_pw(dielectric%deps_drho, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
dielectric%eps%cr3d = 1.0_dp
|
||||
CALL pw_zero(dielectric%deps_drho)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(pw_pool, dielectric%dln_eps(i), &
|
||||
CALL pw_pool%create_pw(dielectric%dln_eps(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(dielectric%dln_eps(i))
|
||||
END DO
|
||||
|
|
@ -149,14 +147,14 @@ CONTAINS
|
|||
"the dielectric constant function.")
|
||||
END IF
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, rho_elec_rs, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(rho_elec_rs, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
! for evaluating epsilon make sure rho is in the real space
|
||||
CALL pw_transfer(rho, rho_elec_rs)
|
||||
|
||||
IF (PRESENT(rho_core)) THEN
|
||||
! make sure rho_core is in the real space
|
||||
CALL pw_pool_create_pw(pw_pool, rho_core_rs, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(rho_core_rs, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_transfer(rho_core, rho_core_rs)
|
||||
IF (dielectric%params%dielec_core_correction) THEN
|
||||
! use (rho_elec - rho_core) to compute dielectric to avoid obtaining spurious
|
||||
|
|
@ -165,7 +163,7 @@ CONTAINS
|
|||
ELSE
|
||||
CALL pw_axpy(rho_core_rs, rho_elec_rs, -1.0_dp)
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(pw_pool, rho_core_rs)
|
||||
CALL pw_pool%give_back_pw(rho_core_rs)
|
||||
ELSE
|
||||
CPABORT("For dielectric constant larger than 1, rho_core has to be present.")
|
||||
END IF
|
||||
|
|
@ -190,17 +188,17 @@ CONTAINS
|
|||
((dielec_functiontype .EQ. spatially_dependent) .AND. times_called .EQ. 0)) THEN
|
||||
SELECT CASE (derivative_method)
|
||||
CASE (derivative_cd3, derivative_cd5, derivative_cd7, derivative_fft)
|
||||
CALL pw_pool_create_pw(pw_pool, ln_eps, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(ln_eps, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
ln_eps%cr3d = LOG(dielectric%eps%cr3d)
|
||||
CASE (derivative_fft_use_deps)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(pw_pool, deps(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(deps(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(deps(i))
|
||||
END DO
|
||||
CASE (derivative_fft_use_drho)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(pw_pool, deps(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, drho(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(deps(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(drho(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(deps(i))
|
||||
CALL pw_zero(drho(i))
|
||||
END DO
|
||||
|
|
@ -247,20 +245,20 @@ CONTAINS
|
|||
|
||||
SELECT CASE (derivative_method)
|
||||
CASE (derivative_cd3, derivative_cd5, derivative_cd7, derivative_fft)
|
||||
CALL pw_pool_give_back_pw(pw_pool, ln_eps)
|
||||
CALL pw_pool%give_back_pw(ln_eps)
|
||||
CASE (derivative_fft_use_deps)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(pw_pool, deps(i))
|
||||
CALL pw_pool%give_back_pw(deps(i))
|
||||
END DO
|
||||
CASE (derivative_fft_use_drho)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(pw_pool, drho(i))
|
||||
CALL pw_pool_give_back_pw(pw_pool, deps(i))
|
||||
CALL pw_pool%give_back_pw(drho(i))
|
||||
CALL pw_pool%give_back_pw(deps(i))
|
||||
END DO
|
||||
END SELECT
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, rho_elec_rs)
|
||||
CALL pw_pool%give_back_pw(rho_elec_rs)
|
||||
|
||||
dielectric%params%times_called = dielectric%params%times_called + 1
|
||||
|
||||
|
|
@ -335,19 +333,19 @@ CONTAINS
|
|||
CALL pw_pool_create(pw_pool_xpndd, pw_grid=dct_pw_grid)
|
||||
|
||||
! make sure rho is in the real space
|
||||
CALL pw_pool_create_pw(pw_pool_orig, rho_elec_rs, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_orig%create_pw(rho_elec_rs, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_transfer(rho, rho_elec_rs)
|
||||
! expand rho_elec
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, rho_elec_rs_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(rho_elec_rs_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_expand(neumann_directions, recv_msgs_bnds, dests_expand, srcs_expand, flipg_stat, bounds_shftd, &
|
||||
rho_elec_rs, rho_elec_rs_xpndd)
|
||||
|
||||
IF (PRESENT(rho_core)) THEN
|
||||
! make sure rho_core is in the real space
|
||||
CALL pw_pool_create_pw(pw_pool_orig, rho_core_rs, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_orig%create_pw(rho_core_rs, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_transfer(rho_core, rho_core_rs)
|
||||
! expand rho_core
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, rho_core_rs_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(rho_core_rs_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_expand(neumann_directions, recv_msgs_bnds, dests_expand, srcs_expand, flipg_stat, bounds_shftd, &
|
||||
rho_core_rs, rho_core_rs_xpndd)
|
||||
|
||||
|
|
@ -357,8 +355,8 @@ CONTAINS
|
|||
ELSE
|
||||
CALL pw_axpy(rho_core_rs_xpndd, rho_elec_rs_xpndd, -1.0_dp)
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(pw_pool_orig, rho_core_rs)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, rho_core_rs_xpndd)
|
||||
CALL pw_pool_orig%give_back_pw(rho_core_rs)
|
||||
CALL pw_pool_xpndd%give_back_pw(rho_core_rs_xpndd)
|
||||
ELSE
|
||||
CPABORT("For dielectric constant larger than 1, rho_core has to be present.")
|
||||
END IF
|
||||
|
|
@ -383,17 +381,17 @@ CONTAINS
|
|||
((dielec_functiontype .EQ. spatially_dependent) .AND. times_called .EQ. 0)) THEN
|
||||
SELECT CASE (derivative_method)
|
||||
CASE (derivative_cd3, derivative_cd5, derivative_cd7, derivative_fft)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, ln_eps, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(ln_eps, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
ln_eps%cr3d = LOG(dielectric%eps%cr3d)
|
||||
CASE (derivative_fft_use_deps)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, deps(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(deps(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(deps(i))
|
||||
END DO
|
||||
CASE (derivative_fft_use_drho)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, deps(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, drho(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(deps(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(drho(i), use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(deps(i))
|
||||
CALL pw_zero(drho(i))
|
||||
END DO
|
||||
|
|
@ -440,21 +438,21 @@ CONTAINS
|
|||
|
||||
SELECT CASE (derivative_method)
|
||||
CASE (derivative_cd3, derivative_cd5, derivative_cd7, derivative_fft)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, ln_eps)
|
||||
CALL pw_pool_xpndd%give_back_pw(ln_eps)
|
||||
CASE (derivative_fft_use_deps)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, deps(i))
|
||||
CALL pw_pool_xpndd%give_back_pw(deps(i))
|
||||
END DO
|
||||
CASE (derivative_fft_use_drho)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, drho(i))
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, deps(i))
|
||||
CALL pw_pool_xpndd%give_back_pw(drho(i))
|
||||
CALL pw_pool_xpndd%give_back_pw(deps(i))
|
||||
END DO
|
||||
END SELECT
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool_orig, rho_elec_rs)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, rho_elec_rs_xpndd)
|
||||
CALL pw_pool_orig%give_back_pw(rho_elec_rs)
|
||||
CALL pw_pool_xpndd%give_back_pw(rho_elec_rs_xpndd)
|
||||
CALL pw_pool_release(pw_pool_xpndd)
|
||||
|
||||
dielectric%params%times_called = dielectric%params%times_called + 1
|
||||
|
|
@ -590,7 +588,7 @@ CONTAINS
|
|||
"the simulation cell.")
|
||||
END IF
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, eps_tmp, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(eps_tmp, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(eps, eps_tmp)
|
||||
|
||||
bounds_local = pw_grid%bounds_local
|
||||
|
|
@ -611,7 +609,7 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
CALL pw_mollifier(pw_pool, zeta, x_glbl, y_glbl, z_glbl, eps_tmp, eps)
|
||||
CALL pw_pool_give_back_pw(pw_pool, eps_tmp)
|
||||
CALL pw_pool%give_back_pw(eps_tmp)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -686,7 +684,7 @@ CONTAINS
|
|||
"the simulation cell.")
|
||||
END IF
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, eps_tmp, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(eps_tmp, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(eps, eps_tmp)
|
||||
|
||||
bounds_local = pw_grid%bounds_local
|
||||
|
|
@ -707,7 +705,7 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
CALL pw_mollifier(pw_pool, zeta, x_glbl, y_glbl, z_glbl, eps_tmp, eps)
|
||||
CALL pw_pool_give_back_pw(pw_pool, eps_tmp)
|
||||
CALL pw_pool%give_back_pw(eps_tmp)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -812,9 +810,9 @@ CONTAINS
|
|||
CPABORT("The dielectric constant has to be greater than or equal to 1.")
|
||||
END IF
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, eps_sptldep, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, swch_func, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, dswch_func_drho, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(eps_sptldep, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(swch_func, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(dswch_func_drho, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(eps_sptldep)
|
||||
CALL pw_zero(swch_func)
|
||||
CALL pw_zero(dswch_func_drho)
|
||||
|
|
@ -826,9 +824,9 @@ CONTAINS
|
|||
eps%cr3d = ((swch_func%cr3d - 1.0_dp)*(eps_sptldep%cr3d - 1.0_dp)) + 1.0_dp
|
||||
deps_drho%cr3d = dswch_func_drho%cr3d*(eps_sptldep%cr3d - 1.0_dp)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, dswch_func_drho)
|
||||
CALL pw_pool_give_back_pw(pw_pool, swch_func)
|
||||
CALL pw_pool_give_back_pw(pw_pool, eps_sptldep)
|
||||
CALL pw_pool%give_back_pw(dswch_func_drho)
|
||||
CALL pw_pool%give_back_pw(swch_func)
|
||||
CALL pw_pool%give_back_pw(eps_sptldep)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -855,7 +853,7 @@ CONTAINS
|
|||
CALL timeset(routineN, handle)
|
||||
|
||||
DO i = 1, 2
|
||||
CALL pw_pool_create_pw(pw_pool, work_gs(i), &
|
||||
CALL pw_pool%create_pw(work_gs(i), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
|
||||
|
|
@ -869,7 +867,7 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
DO i = 1, 2
|
||||
CALL pw_pool_give_back_pw(pw_pool, work_gs(i))
|
||||
CALL pw_pool%give_back_pw(work_gs(i))
|
||||
END DO
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
|
|||
|
|
@ -14,10 +14,8 @@
|
|||
MODULE dielectric_types
|
||||
|
||||
USE kinds, ONLY: dp
|
||||
USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: pw_release,&
|
||||
pw_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
#include "../base/base_uses.f90"
|
||||
|
||||
IMPLICIT NONE
|
||||
|
|
@ -95,18 +93,18 @@ CONTAINS
|
|||
can_give_back = PRESENT(pw_pool)
|
||||
IF (can_give_back) can_give_back = ASSOCIATED(pw_pool)
|
||||
IF (can_give_back) THEN
|
||||
CALL pw_pool_give_back_pw(pw_pool, dielectric%eps)
|
||||
CALL pw_pool_give_back_pw(pw_pool, dielectric%deps_drho)
|
||||
CALL pw_pool%give_back_pw(dielectric%eps)
|
||||
CALL pw_pool%give_back_pw(dielectric%deps_drho)
|
||||
DEALLOCATE (dielectric%eps, dielectric%deps_drho)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(pw_pool, dielectric%dln_eps(i))
|
||||
CALL pw_pool%give_back_pw(dielectric%dln_eps(i))
|
||||
END DO
|
||||
ELSE
|
||||
CALL pw_release(dielectric%eps)
|
||||
CALL pw_release(dielectric%deps_drho)
|
||||
CALL dielectric%eps%release()
|
||||
CALL dielectric%deps_drho%release()
|
||||
DEALLOCATE (dielectric%eps, dielectric%deps_drho)
|
||||
DO i = 1, 3
|
||||
CALL pw_release(dielectric%dln_eps(i))
|
||||
CALL dielectric%dln_eps(i)%release()
|
||||
END DO
|
||||
END IF
|
||||
CALL dielectric_parameters_dealloc(dielectric%params)
|
||||
|
|
|
|||
|
|
@ -35,9 +35,7 @@ MODULE dirichlet_bc_methods
|
|||
USE pw_methods, ONLY: pw_axpy,&
|
||||
pw_zero
|
||||
USE pw_poisson_types, ONLY: pw_poisson_parameter_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE,&
|
||||
pw_type
|
||||
|
|
@ -321,7 +319,7 @@ CONTAINS
|
|||
tile_maxvals = 0.0_dp
|
||||
DO k = 1, n_tiles
|
||||
ALLOCATE (dirichlet_bc%tiles(k)%tile%tile_pw)
|
||||
CALL pw_pool_create_pw(pw_pool, dirichlet_bc%tiles(k)%tile%tile_pw, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(dirichlet_bc%tiles(k)%tile%tile_pw, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(dirichlet_bc%tiles(k)%tile%tile_pw)
|
||||
|
||||
IF ((unit_nr .GT. 0) .AND. verbose) THEN
|
||||
|
|
@ -354,12 +352,12 @@ CONTAINS
|
|||
|
||||
NULLIFY (cylinder_pw)
|
||||
ALLOCATE (cylinder_pw)
|
||||
CALL pw_pool_create_pw(pw_pool, cylinder_pw, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(cylinder_pw, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(cylinder_pw)
|
||||
|
||||
DO k = 1, n_tiles
|
||||
ALLOCATE (dirichlet_bc%tiles(k)%tile%tile_pw)
|
||||
CALL pw_pool_create_pw(pw_pool, dirichlet_bc%tiles(k)%tile%tile_pw, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(dirichlet_bc%tiles(k)%tile%tile_pw, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(dirichlet_bc%tiles(k)%tile%tile_pw)
|
||||
|
||||
IF ((unit_nr .GT. 0) .AND. verbose) THEN
|
||||
|
|
@ -387,7 +385,7 @@ CONTAINS
|
|||
"one can increase DELTA_ALPHA (see the reference manual).")
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, cylinder_pw)
|
||||
CALL pw_pool%give_back_pw(cylinder_pw)
|
||||
DEALLOCATE (cylinder_pw)
|
||||
|
||||
IF ((unit_nr .GT. 0) .AND. verbose) WRITE (unit_nr, '(T3,A)') REPEAT('=', 78)
|
||||
|
|
@ -405,7 +403,7 @@ CONTAINS
|
|||
|
||||
DO k = 1, n_tiles
|
||||
ALLOCATE (dirichlet_bc%tiles(k)%tile%tile_pw)
|
||||
CALL pw_pool_create_pw(pw_pool, dirichlet_bc%tiles(k)%tile%tile_pw, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(dirichlet_bc%tiles(k)%tile%tile_pw, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(dirichlet_bc%tiles(k)%tile%tile_pw)
|
||||
|
||||
IF ((unit_nr .GT. 0) .AND. verbose) THEN
|
||||
|
|
|
|||
|
|
@ -15,10 +15,8 @@
|
|||
MODULE dirichlet_bc_types
|
||||
|
||||
USE kinds, ONLY: dp
|
||||
USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: pw_release,&
|
||||
pw_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
#include "../base/base_uses.f90"
|
||||
|
||||
IMPLICIT NONE
|
||||
|
|
@ -207,14 +205,14 @@ CONTAINS
|
|||
n_tiles = dbc%n_tiles
|
||||
IF (PRESENT(pw_pool)) THEN
|
||||
DO k = 1, n_tiles
|
||||
CALL pw_pool_give_back_pw(pw_pool, dbc%tiles(k)%tile%tile_pw)
|
||||
CALL pw_pool%give_back_pw(dbc%tiles(k)%tile%tile_pw)
|
||||
DEALLOCATE (dbc%tiles(k)%tile%tile_pw)
|
||||
DEALLOCATE (dbc%tiles(k)%tile)
|
||||
END DO
|
||||
DEALLOCATE (dbc%tiles)
|
||||
ELSE
|
||||
DO k = 1, n_tiles
|
||||
CALL pw_release(dbc%tiles(k)%tile%tile_pw)
|
||||
CALL dbc%tiles(k)%tile%tile_pw%release()
|
||||
DEALLOCATE (dbc%tiles(k)%tile%tile_pw)
|
||||
DEALLOCATE (dbc%tiles(k)%tile)
|
||||
END DO
|
||||
|
|
|
|||
|
|
@ -18,8 +18,6 @@ MODULE mt_util
|
|||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create,&
|
||||
pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_release,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
|
|
@ -81,7 +79,7 @@ CONTAINS
|
|||
END IF
|
||||
NULLIFY (screen_function)
|
||||
ALLOCATE (screen_function)
|
||||
CALL pw_pool_create_pw(pw_pool, screen_function, use_data=COMPLEXDATA1D, &
|
||||
CALL pw_pool%create_pw(screen_function, use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(screen_function)
|
||||
SELECT CASE (method)
|
||||
|
|
@ -89,21 +87,21 @@ CONTAINS
|
|||
NULLIFY (Vloc, Vlocg)
|
||||
ALLOCATE (Vloc, Vlocg)
|
||||
IF (ASSOCIATED(pw_pool_aux)) THEN
|
||||
CALL pw_pool_create_pw(pw_pool_aux, Vloc, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_aux, Vlocg, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_aux%create_pw(Vloc, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_aux%create_pw(Vlocg, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
ELSE
|
||||
CALL pw_pool_create_pw(pw_pool, Vloc, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, Vlocg, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool%create_pw(Vloc, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(Vlocg, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
END IF
|
||||
CALL mt0din(Vloc, alpha)
|
||||
CALL pw_transfer(Vloc, Vlocg)
|
||||
CALL pw_axpy(Vlocg, screen_function)
|
||||
IF (ASSOCIATED(pw_pool_aux)) THEN
|
||||
CALL pw_pool_give_back_pw(pw_pool_aux, Vloc)
|
||||
CALL pw_pool_give_back_pw(pw_pool_aux, Vlocg)
|
||||
CALL pw_pool_aux%give_back_pw(Vloc)
|
||||
CALL pw_pool_aux%give_back_pw(Vlocg)
|
||||
ELSE
|
||||
CALL pw_pool_give_back_pw(pw_pool, Vloc)
|
||||
CALL pw_pool_give_back_pw(pw_pool, Vlocg)
|
||||
CALL pw_pool%give_back_pw(Vloc)
|
||||
CALL pw_pool%give_back_pw(Vlocg)
|
||||
END IF
|
||||
DEALLOCATE (Vloc, Vlocg)
|
||||
!
|
||||
|
|
|
|||
|
|
@ -48,8 +48,6 @@ MODULE ps_implicit_methods
|
|||
pw_poisson_parameter_type,&
|
||||
pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create,&
|
||||
pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_release,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
|
|
@ -131,7 +129,7 @@ CONTAINS
|
|||
! v_eps
|
||||
NULLIFY (ps_implicit_env%v_eps)
|
||||
ALLOCATE (ps_implicit_env%v_eps)
|
||||
CALL pw_pool_create_pw(pw_pool, ps_implicit_env%v_eps, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(ps_implicit_env%v_eps, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(ps_implicit_env%v_eps)
|
||||
|
||||
! constraint charge
|
||||
|
|
@ -139,12 +137,12 @@ CONTAINS
|
|||
SELECT CASE (boundary_condition)
|
||||
CASE (MIXED_PERIODIC_BC)
|
||||
ALLOCATE (ps_implicit_env%cstr_charge)
|
||||
CALL pw_pool_create_pw(pw_pool, ps_implicit_env%cstr_charge, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(ps_implicit_env%cstr_charge, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(ps_implicit_env%cstr_charge)
|
||||
CASE (MIXED_BC)
|
||||
CALL pw_pool_create(pw_pool_xpndd, pw_grid=dct_pw_grid)
|
||||
ALLOCATE (ps_implicit_env%cstr_charge)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, ps_implicit_env%cstr_charge, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(ps_implicit_env%cstr_charge, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(ps_implicit_env%cstr_charge)
|
||||
CALL pw_pool_release(pw_pool_xpndd)
|
||||
END SELECT
|
||||
|
|
@ -190,7 +188,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
SUBROUTINE implicit_poisson_solver_periodic(poisson_env, density, v_new, ehartree)
|
||||
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
TYPE(pw_poisson_type), INTENT(IN) :: poisson_env
|
||||
TYPE(pw_type), INTENT(IN) :: density
|
||||
TYPE(pw_type), INTENT(INOUT) :: v_new
|
||||
REAL(dp), INTENT(OUT), OPTIONAL :: ehartree
|
||||
|
|
@ -225,12 +223,12 @@ CONTAINS
|
|||
! check if this is the first scf iteration
|
||||
IF (times_called .EQ. 0) CALL ps_implicit_initial_guess_create(ps_implicit_env, pw_pool)
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, g, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, v_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, res_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, res_new, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, QAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, PxQAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(g, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(v_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(res_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(res_new, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(QAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(PxQAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
IF (use_zero_initial_guess) THEN
|
||||
CALL pw_zero(v_old)
|
||||
|
|
@ -298,12 +296,12 @@ CONTAINS
|
|||
! compute the extra contribution to the Hamiltonian due to the presence of dielectric
|
||||
CALL ps_implicit_compute_veps(pw_pool, dielectric, v_new, ps_implicit_env%v_eps)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, g)
|
||||
CALL pw_pool_give_back_pw(pw_pool, v_old)
|
||||
CALL pw_pool_give_back_pw(pw_pool, res_old)
|
||||
CALL pw_pool_give_back_pw(pw_pool, res_new)
|
||||
CALL pw_pool_give_back_pw(pw_pool, QAinvxres)
|
||||
CALL pw_pool_give_back_pw(pw_pool, PxQAinvxres)
|
||||
CALL pw_pool%give_back_pw(g)
|
||||
CALL pw_pool%give_back_pw(v_old)
|
||||
CALL pw_pool%give_back_pw(res_old)
|
||||
CALL pw_pool%give_back_pw(res_new)
|
||||
CALL pw_pool%give_back_pw(QAinvxres)
|
||||
CALL pw_pool%give_back_pw(PxQAinvxres)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -323,7 +321,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
SUBROUTINE implicit_poisson_solver_neumann(poisson_env, density, v_new, ehartree)
|
||||
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
TYPE(pw_poisson_type), INTENT(IN) :: poisson_env
|
||||
TYPE(pw_type), INTENT(IN) :: density
|
||||
TYPE(pw_type), INTENT(INOUT) :: v_new
|
||||
REAL(dp), INTENT(OUT), OPTIONAL :: ehartree
|
||||
|
|
@ -375,15 +373,15 @@ CONTAINS
|
|||
! check if this is the first scf iteration
|
||||
IF (times_called .EQ. 0) CALL ps_implicit_initial_guess_create(ps_implicit_env, pw_pool_xpndd)
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, g, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, v_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, res_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, res_new, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, QAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, PxQAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, density_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, v_new_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, v_eps_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(g, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(v_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(res_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(res_new, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(QAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(PxQAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(density_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(v_new_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(v_eps_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
IF (use_zero_initial_guess) THEN
|
||||
CALL pw_zero(v_old)
|
||||
|
|
@ -464,15 +462,15 @@ CONTAINS
|
|||
CALL pw_shrink(neumann_directions, dct_env%dests_shrink, dct_env%srcs_shrink, &
|
||||
dct_env%bounds_local_shftd, v_eps_xpndd, ps_implicit_env%v_eps)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, g)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, v_old)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, res_old)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, res_new)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, QAinvxres)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, PxQAinvxres)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, density_xpndd)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, v_new_xpndd)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, v_eps_xpndd)
|
||||
CALL pw_pool_xpndd%give_back_pw(g)
|
||||
CALL pw_pool_xpndd%give_back_pw(v_old)
|
||||
CALL pw_pool_xpndd%give_back_pw(res_old)
|
||||
CALL pw_pool_xpndd%give_back_pw(res_new)
|
||||
CALL pw_pool_xpndd%give_back_pw(QAinvxres)
|
||||
CALL pw_pool_xpndd%give_back_pw(PxQAinvxres)
|
||||
CALL pw_pool_xpndd%give_back_pw(density_xpndd)
|
||||
CALL pw_pool_xpndd%give_back_pw(v_new_xpndd)
|
||||
CALL pw_pool_xpndd%give_back_pw(v_eps_xpndd)
|
||||
CALL pw_pool_release(pw_pool_xpndd)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
@ -491,7 +489,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
SUBROUTINE implicit_poisson_solver_mixed_periodic(poisson_env, density, v_new, electric_enthalpy)
|
||||
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
TYPE(pw_poisson_type), INTENT(IN) :: poisson_env
|
||||
TYPE(pw_type), INTENT(IN) :: density
|
||||
TYPE(pw_type), INTENT(INOUT) :: v_new
|
||||
REAL(dp), INTENT(OUT), OPTIONAL :: electric_enthalpy
|
||||
|
|
@ -516,7 +514,6 @@ CONTAINS
|
|||
TYPE(greens_fn_type), POINTER :: green
|
||||
TYPE(ps_implicit_type), POINTER :: ps_implicit_env
|
||||
TYPE(pw_grid_type), POINTER :: pw_grid
|
||||
TYPE(pw_poisson_parameter_type), POINTER :: poisson_params
|
||||
TYPE(pw_pool_type), POINTER :: pw_pool
|
||||
TYPE(pw_type) :: Axvbar, g, PxQAinvxres, QAinvxres, &
|
||||
res_new, res_old, v_old
|
||||
|
|
@ -525,7 +522,6 @@ CONTAINS
|
|||
|
||||
pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
|
||||
pw_grid => pw_pool%pw_grid
|
||||
poisson_params => poisson_env%parameters
|
||||
dielectric => poisson_env%implicit_env%dielectric
|
||||
green => poisson_env%green_fft
|
||||
ps_implicit_env => poisson_env%implicit_env
|
||||
|
|
@ -534,10 +530,10 @@ CONTAINS
|
|||
ngpts = pw_grid%ngpts
|
||||
npts_local = pw_grid%npts_local
|
||||
bounds_local = pw_grid%bounds_local
|
||||
tol = poisson_params%ps_implicit_params%tol
|
||||
omega = poisson_params%ps_implicit_params%omega
|
||||
max_iter = poisson_params%ps_implicit_params%max_iter
|
||||
use_zero_initial_guess = poisson_params%ps_implicit_params%zero_initial_guess
|
||||
tol = poisson_env%parameters%ps_implicit_params%tol
|
||||
omega = poisson_env%parameters%ps_implicit_params%omega
|
||||
max_iter = poisson_env%parameters%ps_implicit_params%max_iter
|
||||
use_zero_initial_guess = poisson_env%parameters%ps_implicit_params%zero_initial_guess
|
||||
times_called = ps_implicit_env%times_called
|
||||
|
||||
n_contacts = SIZE(ps_implicit_env%contacts)
|
||||
|
|
@ -585,13 +581,13 @@ CONTAINS
|
|||
ALLOCATE (v_new1D(data_size))
|
||||
ALLOCATE (Bxv_new(n_tiles_tot))
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, g, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, v_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, res_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, res_new, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, QAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, PxQAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, Axvbar, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(g, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(v_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(res_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(res_new, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(QAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(PxQAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(Axvbar, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
IF (use_zero_initial_guess) THEN
|
||||
CALL pw_zero(v_old)
|
||||
|
|
@ -678,7 +674,7 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
! verbose output
|
||||
IF (poisson_params%dbc_params%verbose_output) THEN
|
||||
IF (poisson_env%parameters%dbc_params%verbose_output) THEN
|
||||
v_new1D(ps_implicit_env%idx_1dto3d) = RESHAPE(v_new%cr3d, (/data_size/))
|
||||
CALL DGEMV('N', n_tiles_tot, data_size, 1.0_dp, B, n_tiles_tot, v_new1D, 1, 0.0_dp, Bxv_new, 1)
|
||||
CALL pw_grid%para%group%sum(Bxv_new)
|
||||
|
|
@ -725,13 +721,13 @@ CONTAINS
|
|||
! compute the extra contribution to the Hamiltonian due to the presence of dielectric
|
||||
CALL ps_implicit_compute_veps(pw_pool, dielectric, v_new, ps_implicit_env%v_eps)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, g)
|
||||
CALL pw_pool_give_back_pw(pw_pool, v_old)
|
||||
CALL pw_pool_give_back_pw(pw_pool, res_old)
|
||||
CALL pw_pool_give_back_pw(pw_pool, res_new)
|
||||
CALL pw_pool_give_back_pw(pw_pool, QAinvxres)
|
||||
CALL pw_pool_give_back_pw(pw_pool, PxQAinvxres)
|
||||
CALL pw_pool_give_back_pw(pw_pool, Axvbar)
|
||||
CALL pw_pool%give_back_pw(g)
|
||||
CALL pw_pool%give_back_pw(v_old)
|
||||
CALL pw_pool%give_back_pw(res_old)
|
||||
CALL pw_pool%give_back_pw(res_new)
|
||||
CALL pw_pool%give_back_pw(QAinvxres)
|
||||
CALL pw_pool%give_back_pw(PxQAinvxres)
|
||||
CALL pw_pool%give_back_pw(Axvbar)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -750,7 +746,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
SUBROUTINE implicit_poisson_solver_mixed(poisson_env, density, v_new, electric_enthalpy)
|
||||
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
TYPE(pw_poisson_type), INTENT(IN) :: poisson_env
|
||||
TYPE(pw_type), INTENT(IN) :: density
|
||||
TYPE(pw_type), INTENT(INOUT) :: v_new
|
||||
REAL(dp), INTENT(OUT), OPTIONAL :: electric_enthalpy
|
||||
|
|
@ -776,7 +772,6 @@ CONTAINS
|
|||
TYPE(greens_fn_type), POINTER :: green
|
||||
TYPE(ps_implicit_type), POINTER :: ps_implicit_env
|
||||
TYPE(pw_grid_type), POINTER :: dct_pw_grid, pw_grid
|
||||
TYPE(pw_poisson_parameter_type), POINTER :: poisson_params
|
||||
TYPE(pw_pool_type), POINTER :: pw_pool, pw_pool_xpndd
|
||||
TYPE(pw_type) :: Axvbar, density_xpndd, g, PxQAinvxres, &
|
||||
QAinvxres, res_new, res_old, &
|
||||
|
|
@ -786,7 +781,6 @@ CONTAINS
|
|||
|
||||
pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
|
||||
pw_grid => pw_pool%pw_grid
|
||||
poisson_params => poisson_env%parameters
|
||||
dielectric => poisson_env%implicit_env%dielectric
|
||||
green => poisson_env%green_fft
|
||||
ps_implicit_env => poisson_env%implicit_env
|
||||
|
|
@ -797,11 +791,11 @@ CONTAINS
|
|||
ngpts = dct_pw_grid%ngpts
|
||||
npts_local = dct_pw_grid%npts_local
|
||||
bounds_local = dct_pw_grid%bounds_local
|
||||
tol = poisson_params%ps_implicit_params%tol
|
||||
omega = poisson_params%ps_implicit_params%omega
|
||||
max_iter = poisson_params%ps_implicit_params%max_iter
|
||||
use_zero_initial_guess = poisson_params%ps_implicit_params%zero_initial_guess
|
||||
neumann_directions = poisson_params%ps_implicit_params%neumann_directions
|
||||
tol = poisson_env%parameters%ps_implicit_params%tol
|
||||
omega = poisson_env%parameters%ps_implicit_params%omega
|
||||
max_iter = poisson_env%parameters%ps_implicit_params%max_iter
|
||||
use_zero_initial_guess = poisson_env%parameters%ps_implicit_params%zero_initial_guess
|
||||
neumann_directions = poisson_env%parameters%ps_implicit_params%neumann_directions
|
||||
times_called = ps_implicit_env%times_called
|
||||
|
||||
SELECT CASE (neumann_directions)
|
||||
|
|
@ -860,16 +854,16 @@ CONTAINS
|
|||
ALLOCATE (v_new1D(data_size))
|
||||
ALLOCATE (Bxv_new(n_tiles_tot))
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, g, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, v_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, res_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, res_new, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, QAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, PxQAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, Axvbar, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, density_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, v_new_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, v_eps_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(g, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(v_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(res_old, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(res_new, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(QAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(PxQAinvxres, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(Axvbar, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(density_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(v_new_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(v_eps_xpndd, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
IF (use_zero_initial_guess) THEN
|
||||
CALL pw_zero(v_old)
|
||||
|
|
@ -964,7 +958,7 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
! verbose output
|
||||
IF (poisson_params%dbc_params%verbose_output) THEN
|
||||
IF (poisson_env%parameters%dbc_params%verbose_output) THEN
|
||||
v_new1D(ps_implicit_env%idx_1dto3d) = RESHAPE(v_new_xpndd%cr3d, (/data_size/))
|
||||
CALL DGEMV('N', n_tiles_tot, data_size, 1.0_dp, B, n_tiles_tot, v_new1D, 1, 0.0_dp, Bxv_new, 1)
|
||||
CALL pw_grid%para%group%sum(Bxv_new)
|
||||
|
|
@ -1016,16 +1010,16 @@ CONTAINS
|
|||
CALL pw_shrink(neumann_directions, dct_env%dests_shrink, dct_env%srcs_shrink, &
|
||||
dct_env%bounds_local_shftd, v_eps_xpndd, ps_implicit_env%v_eps)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, g)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, v_old)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, res_old)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, res_new)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, QAinvxres)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, PxQAinvxres)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, Axvbar)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, density_xpndd)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, v_new_xpndd)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, v_eps_xpndd)
|
||||
CALL pw_pool_xpndd%give_back_pw(g)
|
||||
CALL pw_pool_xpndd%give_back_pw(v_old)
|
||||
CALL pw_pool_xpndd%give_back_pw(res_old)
|
||||
CALL pw_pool_xpndd%give_back_pw(res_new)
|
||||
CALL pw_pool_xpndd%give_back_pw(QAinvxres)
|
||||
CALL pw_pool_xpndd%give_back_pw(PxQAinvxres)
|
||||
CALL pw_pool_xpndd%give_back_pw(Axvbar)
|
||||
CALL pw_pool_xpndd%give_back_pw(density_xpndd)
|
||||
CALL pw_pool_xpndd%give_back_pw(v_new_xpndd)
|
||||
CALL pw_pool_xpndd%give_back_pw(v_eps_xpndd)
|
||||
CALL pw_pool_release(pw_pool_xpndd)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
@ -1054,7 +1048,7 @@ CONTAINS
|
|||
n_tiles_tot = SIZE(ps_implicit_env%v_D)
|
||||
NULLIFY (ps_implicit_env%initial_guess)
|
||||
ALLOCATE (ps_implicit_env%initial_guess)
|
||||
CALL pw_pool_create_pw(pw_pool, ps_implicit_env%initial_guess, &
|
||||
CALL pw_pool%create_pw(ps_implicit_env%initial_guess, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(ps_implicit_env%initial_guess)
|
||||
ALLOCATE (ps_implicit_env%initial_lambda(n_tiles_tot))
|
||||
|
|
@ -1199,7 +1193,7 @@ CONTAINS
|
|||
indx2 = indx1 + n_tiles - 1
|
||||
DO i = 1, n_tiles
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, pw_in, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(pw_in, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_expand(neumann_directions, &
|
||||
dct_env%recv_msgs_bnds, dct_env%dests_expand, dct_env%srcs_expand, &
|
||||
dct_env%flipg_stat, dct_env%bounds_shftd, &
|
||||
|
|
@ -1209,7 +1203,7 @@ CONTAINS
|
|||
CALL pw_scale(pw_in, 1.0_dp/(vol_scfac*tile_volume)) ! normalize tile_pw
|
||||
ps_implicit_env%Bt(ps_implicit_env%idx_1dto3d, indx1 + i - 1) = RESHAPE(pw_in%cr3d, (/data_size/))
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, pw_out, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(pw_out, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL apply_inv_laplace_operator_dct(pw_pool_xpndd, green, pw_in, pw_out)
|
||||
QAinvxBt(ps_implicit_env%idx_1dto3d, indx1 + i - 1) = RESHAPE(pw_out%cr3d, (/data_size/))
|
||||
! the electrostatic potential has opposite sign by internal convention
|
||||
|
|
@ -1218,8 +1212,8 @@ CONTAINS
|
|||
ps_implicit_env%frequency(indx1 + i - 1) = ps_implicit_env%contacts(j)%dirichlet_bc%frequency
|
||||
ps_implicit_env%phase(indx1 + i - 1) = ps_implicit_env%contacts(j)%dirichlet_bc%phase
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, pw_in)
|
||||
CALL pw_pool_give_back_pw(pw_pool_xpndd, pw_out)
|
||||
CALL pw_pool_xpndd%give_back_pw(pw_in)
|
||||
CALL pw_pool_xpndd%give_back_pw(pw_out)
|
||||
END DO
|
||||
indx1 = indx2 + 1
|
||||
END DO
|
||||
|
|
@ -1331,14 +1325,14 @@ CONTAINS
|
|||
n_tiles = ps_implicit_env%contacts(j)%dirichlet_bc%n_tiles
|
||||
indx2 = indx1 + n_tiles - 1
|
||||
DO i = 1, n_tiles
|
||||
CALL pw_pool_create_pw(pw_pool_orig, pw_in, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_orig%create_pw(pw_in, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(ps_implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, pw_in)
|
||||
|
||||
tile_volume = ps_implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%volume
|
||||
CALL pw_scale(pw_in, 1.0_dp/tile_volume) ! normalize tile_pw
|
||||
ps_implicit_env%Bt(ps_implicit_env%idx_1dto3d, indx1 + i - 1) = RESHAPE(pw_in%cr3d, (/data_size/))
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool_orig, pw_out, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_orig%create_pw(pw_out, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL apply_inv_laplace_operator_fft(pw_pool_orig, green, pw_in, pw_out)
|
||||
QAinvxBt(ps_implicit_env%idx_1dto3d, indx1 + i - 1) = RESHAPE(pw_out%cr3d, (/data_size/))
|
||||
! the electrostatic potential has opposite sign by internal convention
|
||||
|
|
@ -1347,8 +1341,8 @@ CONTAINS
|
|||
ps_implicit_env%frequency(indx1 + i - 1) = ps_implicit_env%contacts(j)%dirichlet_bc%frequency
|
||||
ps_implicit_env%phase(indx1 + i - 1) = ps_implicit_env%contacts(j)%dirichlet_bc%phase
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool_orig, pw_in)
|
||||
CALL pw_pool_give_back_pw(pw_pool_orig, pw_out)
|
||||
CALL pw_pool_orig%give_back_pw(pw_in)
|
||||
CALL pw_pool_orig%give_back_pw(pw_out)
|
||||
END DO
|
||||
indx1 = indx2 + 1
|
||||
END DO
|
||||
|
|
@ -1444,7 +1438,7 @@ CONTAINS
|
|||
CALL timeset(routineN, handle)
|
||||
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(pw_pool, dv(i), &
|
||||
CALL pw_pool%create_pw(dv(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
|
||||
|
|
@ -1456,7 +1450,7 @@ CONTAINS
|
|||
END ASSOCIATE
|
||||
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(pw_pool, dv(i))
|
||||
CALL pw_pool%give_back_pw(dv(i))
|
||||
END DO
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
@ -1495,7 +1489,7 @@ CONTAINS
|
|||
pw_grid => pw_pool%pw_grid
|
||||
ng = SIZE(pw_grid%gsq)
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, pw_in_gs, &
|
||||
CALL pw_pool%create_pw(pw_in_gs, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_transfer(pw_in, pw_in_gs)
|
||||
|
|
@ -1504,7 +1498,7 @@ CONTAINS
|
|||
END DO
|
||||
CALL pw_transfer(pw_in_gs, pw_out)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, pw_in_gs)
|
||||
CALL pw_pool%give_back_pw(pw_in_gs)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1544,7 +1538,7 @@ CONTAINS
|
|||
pw_grid => pw_pool%pw_grid
|
||||
ng = SIZE(pw_grid%gsq)
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, pw_in_gs, &
|
||||
CALL pw_pool%create_pw(pw_in_gs, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_transfer(pw_in, pw_in_gs)
|
||||
|
|
@ -1553,7 +1547,7 @@ CONTAINS
|
|||
END DO
|
||||
CALL pw_transfer(pw_in_gs, pw_out)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, pw_in_gs)
|
||||
CALL pw_pool%give_back_pw(pw_in_gs)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1593,7 +1587,7 @@ CONTAINS
|
|||
ng = SIZE(pw_in%pw_grid%gsq)
|
||||
have_g0 = green%influence_fn%pw_grid%have_g0
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, pw_in_gs, &
|
||||
CALL pw_pool%create_pw(pw_in_gs, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_transfer(pw_in, pw_in_gs)
|
||||
|
|
@ -1608,7 +1602,7 @@ CONTAINS
|
|||
|
||||
CALL pw_transfer(pw_in_gs, pw_out)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, pw_in_gs)
|
||||
CALL pw_pool%give_back_pw(pw_in_gs)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1649,7 +1643,7 @@ CONTAINS
|
|||
ng = SIZE(pw_in%pw_grid%gsq)
|
||||
have_g0 = green%dct_influence_fn%pw_grid%have_g0
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, pw_in_gs, &
|
||||
CALL pw_pool%create_pw(pw_in_gs, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_transfer(pw_in, pw_in_gs)
|
||||
|
|
@ -1664,7 +1658,7 @@ CONTAINS
|
|||
|
||||
CALL pw_transfer(pw_in_gs, pw_out)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, pw_in_gs)
|
||||
CALL pw_pool%give_back_pw(pw_in_gs)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1696,14 +1690,14 @@ CONTAINS
|
|||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, Pxv, &
|
||||
CALL pw_pool%create_pw(Pxv, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL apply_P_operator(pw_pool, dielectric, v, Pxv)
|
||||
CALL apply_laplace_operator_fft(pw_pool, green, v, density)
|
||||
CALL pw_axpy(Pxv, density)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, Pxv)
|
||||
CALL pw_pool%give_back_pw(Pxv)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1737,14 +1731,14 @@ CONTAINS
|
|||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, Pxv, &
|
||||
CALL pw_pool%create_pw(Pxv, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL apply_P_operator(pw_pool, dielectric, v, Pxv)
|
||||
CALL apply_laplace_operator_dct(pw_pool, green, v, density)
|
||||
CALL pw_axpy(Pxv, density)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, Pxv)
|
||||
CALL pw_pool%give_back_pw(Pxv)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1782,10 +1776,10 @@ CONTAINS
|
|||
|
||||
eightpi = 2*fourpi
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, dv2, &
|
||||
CALL pw_pool%create_pw(dv2, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(pw_pool, dv(i), &
|
||||
CALL pw_pool%create_pw(dv(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
|
||||
|
|
@ -1796,9 +1790,9 @@ CONTAINS
|
|||
|
||||
v_eps%cr3d = -(1.0_dp/eightpi)*(dv2%cr3d*dielectric%deps_drho%cr3d)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, dv2)
|
||||
CALL pw_pool%give_back_pw(dv2)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(pw_pool, dv(i))
|
||||
CALL pw_pool%give_back_pw(dv(i))
|
||||
END DO
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
|
|||
|
|
@ -21,10 +21,8 @@ MODULE ps_implicit_types
|
|||
USE dirichlet_bc_types, ONLY: dbc_release,&
|
||||
dirichlet_bc_p_type
|
||||
USE kinds, ONLY: dp
|
||||
USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: pw_release,&
|
||||
pw_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
#include "../base/base_uses.f90"
|
||||
|
||||
IMPLICIT NONE
|
||||
|
|
@ -101,16 +99,16 @@ CONTAINS
|
|||
do_dbc_cube = ps_implicit_env%do_dbc_cube
|
||||
|
||||
IF (can_give_back) THEN
|
||||
CALL pw_pool_give_back_pw(pw_pool, ps_implicit_env%initial_guess)
|
||||
CALL pw_pool_give_back_pw(pw_pool, ps_implicit_env%v_eps)
|
||||
CALL pw_pool_give_back_pw(pw_pool, ps_implicit_env%cstr_charge)
|
||||
CALL pw_pool%give_back_pw(ps_implicit_env%initial_guess)
|
||||
CALL pw_pool%give_back_pw(ps_implicit_env%v_eps)
|
||||
CALL pw_pool%give_back_pw(ps_implicit_env%cstr_charge)
|
||||
DEALLOCATE (ps_implicit_env%initial_guess, ps_implicit_env%v_eps, ps_implicit_env%cstr_charge)
|
||||
CALL dbc_release(ps_implicit_env%contacts, do_dbc_cube, pw_pool=pw_pool)
|
||||
ELSE
|
||||
CALL pw_release(ps_implicit_env%initial_guess)
|
||||
CALL pw_release(ps_implicit_env%v_eps)
|
||||
CALL ps_implicit_env%initial_guess%release()
|
||||
CALL ps_implicit_env%v_eps%release()
|
||||
IF (ASSOCIATED(ps_implicit_env%cstr_charge)) THEN
|
||||
CALL pw_release(ps_implicit_env%cstr_charge)
|
||||
CALL ps_implicit_env%cstr_charge%release()
|
||||
DEALLOCATE (ps_implicit_env%cstr_charge)
|
||||
END IF
|
||||
DEALLOCATE (ps_implicit_env%initial_guess, ps_implicit_env%v_eps)
|
||||
|
|
|
|||
|
|
@ -50,9 +50,7 @@ MODULE pw_poisson_methods
|
|||
greens_fn_type, pw_green_create, pw_green_release, pw_poisson_analytic, &
|
||||
pw_poisson_implicit, pw_poisson_mt, pw_poisson_multipole, pw_poisson_none, &
|
||||
pw_poisson_parameter_type, pw_poisson_periodic, pw_poisson_type, pw_poisson_wavelet
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type,&
|
||||
pw_pools_copy,&
|
||||
pw_pools_dealloc
|
||||
|
|
@ -86,13 +84,10 @@ CONTAINS
|
|||
!> none
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pw_poisson_cleanup(poisson_env)
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
|
||||
|
||||
TYPE(pw_pool_type), POINTER :: pw_pool
|
||||
|
||||
CPASSERT(ASSOCIATED(poisson_env))
|
||||
CPASSERT(poisson_env%ref_count > 0)
|
||||
|
||||
NULLIFY (pw_pool)
|
||||
IF (ASSOCIATED(poisson_env%pw_pools)) THEN
|
||||
pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
|
||||
|
|
@ -111,14 +106,12 @@ CONTAINS
|
|||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pw_poisson_check(poisson_env)
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
|
||||
|
||||
LOGICAL :: rebuild
|
||||
TYPE(greens_fn_type), POINTER :: green
|
||||
TYPE(ps_wavelet_type), POINTER :: wavelet
|
||||
|
||||
CPASSERT(ASSOCIATED(poisson_env))
|
||||
CPASSERT(poisson_env%ref_count > 0)
|
||||
CPASSERT(ASSOCIATED(poisson_env%pw_pools))
|
||||
CPASSERT(poisson_env%pw_level >= LBOUND(poisson_env%pw_pools, 1))
|
||||
CPASSERT(poisson_env%pw_level <= UBOUND(poisson_env%pw_pools, 1))
|
||||
|
|
@ -174,7 +167,7 @@ CONTAINS
|
|||
!> rebuilds if poisson_env%rebuild is true
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pw_poisson_rebuild(poisson_env, density)
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
|
||||
TYPE(pw_type), INTENT(IN), OPTIONAL :: density
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_rebuild'
|
||||
|
|
@ -183,8 +176,6 @@ CONTAINS
|
|||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CPASSERT(ASSOCIATED(poisson_env))
|
||||
CPASSERT(poisson_env%ref_count > 0)
|
||||
CPASSERT(ASSOCIATED(poisson_env%pw_pools))
|
||||
|
||||
IF (poisson_env%rebuild) THEN
|
||||
|
|
@ -243,7 +234,7 @@ CONTAINS
|
|||
SUBROUTINE pw_poisson_solve(poisson_env, density, ehartree, vhartree, &
|
||||
dvhartree, h_stress, rho_core, greenfn, aux_density)
|
||||
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
|
||||
TYPE(pw_type), INTENT(IN) :: density
|
||||
REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
|
||||
TYPE(pw_type), INTENT(INOUT), OPTIONAL :: vhartree
|
||||
|
|
@ -259,19 +250,15 @@ CONTAINS
|
|||
LOGICAL :: has_dielectric
|
||||
REAL(KIND=dp) :: ffa
|
||||
TYPE(pw_grid_type), POINTER :: pw_grid
|
||||
TYPE(pw_poisson_parameter_type), POINTER :: poisson_params
|
||||
TYPE(pw_pool_type), POINTER :: pw_pool
|
||||
TYPE(pw_type) :: dvg(3), dvg_aux(3), influence_fn, rhog, &
|
||||
rhog_aux, rhor, tmpg, vhartree_rs
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CPASSERT(ASSOCIATED(poisson_env))
|
||||
CPASSERT(poisson_env%ref_count > 0)
|
||||
CALL pw_poisson_rebuild(poisson_env, density)
|
||||
poisson_params => poisson_env%parameters
|
||||
|
||||
has_dielectric = poisson_params%has_dielectric
|
||||
has_dielectric = poisson_env%parameters%has_dielectric
|
||||
|
||||
! point pw
|
||||
pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
|
||||
|
|
@ -281,9 +268,9 @@ CONTAINS
|
|||
CPABORT("vhartree has a different grid than the poisson solver")
|
||||
END IF
|
||||
! density in G space
|
||||
CALL pw_pool_create_pw(pw_pool, rhog, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool%create_pw(rhog, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
IF (PRESENT(aux_density)) THEN
|
||||
CALL pw_pool_create_pw(pw_pool, rhog_aux, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool%create_pw(rhog_aux, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
END IF
|
||||
|
||||
SELECT CASE (poisson_env%used_grid)
|
||||
|
|
@ -297,7 +284,7 @@ CONTAINS
|
|||
CALL pw_transfer(aux_density, rhog_aux)
|
||||
END IF
|
||||
IF (PRESENT(ehartree) .AND. (.NOT. PRESENT(vhartree))) THEN
|
||||
CALL pw_pool_create_pw(pw_pool, tmpg, use_data=COMPLEXDATA1D, &
|
||||
CALL pw_pool%create_pw(tmpg, use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(rhog, tmpg)
|
||||
END IF
|
||||
|
|
@ -321,13 +308,13 @@ CONTAINS
|
|||
END IF
|
||||
ELSE IF (PRESENT(ehartree)) THEN
|
||||
ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
|
||||
CALL pw_pool_give_back_pw(pw_pool, tmpg)
|
||||
CALL pw_pool%give_back_pw(tmpg)
|
||||
END IF
|
||||
|
||||
CASE (PS_IMPLICIT)
|
||||
|
||||
IF (has_dielectric .AND. PRESENT(rho_core)) THEN
|
||||
SELECT CASE (poisson_params%ps_implicit_params%boundary_condition)
|
||||
SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
|
||||
CASE (PERIODIC_BC, MIXED_PERIODIC_BC)
|
||||
CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
|
||||
poisson_env%diel_rs_grid, &
|
||||
|
|
@ -338,7 +325,7 @@ CONTAINS
|
|||
poisson_env%diel_rs_grid, &
|
||||
poisson_env%pw_pools(poisson_env%pw_level)%pool, &
|
||||
poisson_env%dct_pw_grid, &
|
||||
poisson_params%ps_implicit_params%neumann_directions, &
|
||||
poisson_env%parameters%ps_implicit_params%neumann_directions, &
|
||||
poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
|
||||
poisson_env%implicit_env%dct_env%dests_expand, &
|
||||
poisson_env%implicit_env%dct_env%srcs_expand, &
|
||||
|
|
@ -348,11 +335,11 @@ CONTAINS
|
|||
END SELECT
|
||||
END IF
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, rhor, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, vhartree_rs, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(rhor, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(vhartree_rs, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_transfer(density, rhor)
|
||||
|
||||
SELECT CASE (poisson_params%ps_implicit_params%boundary_condition)
|
||||
SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
|
||||
CASE (PERIODIC_BC)
|
||||
CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
|
||||
ehartree=ehartree)
|
||||
|
|
@ -373,8 +360,8 @@ CONTAINS
|
|||
CPABORT("No stress tensor is implemented for the implicit Poisson solver.")
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, rhor)
|
||||
CALL pw_pool_give_back_pw(pw_pool, vhartree_rs)
|
||||
CALL pw_pool%give_back_pw(rhor)
|
||||
CALL pw_pool%give_back_pw(vhartree_rs)
|
||||
|
||||
CASE DEFAULT
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
|
|
@ -384,7 +371,7 @@ CONTAINS
|
|||
|
||||
CASE (use_rs_grid)
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, rhor, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(rhor, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_transfer(density, rhor)
|
||||
CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
|
||||
CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
|
||||
|
|
@ -400,21 +387,21 @@ CONTAINS
|
|||
IF (PRESENT(h_stress) .OR. PRESENT(dvhartree)) THEN
|
||||
CALL pw_transfer(rhor, rhog)
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(pw_pool, rhor)
|
||||
CALL pw_pool%give_back_pw(rhor)
|
||||
|
||||
END SELECT
|
||||
|
||||
! do we need to calculate the derivative of the potential?
|
||||
IF (PRESENT(h_stress) .OR. PRESENT(dvhartree)) THEN
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(pw_pool, dvg(i), use_data=COMPLEXDATA1D, &
|
||||
CALL pw_pool%create_pw(dvg(i), use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
n = 0
|
||||
n(i) = 1
|
||||
CALL pw_copy(rhog, dvg(i))
|
||||
CALL pw_derive(dvg(i), n)
|
||||
IF (PRESENT(aux_density)) THEN
|
||||
CALL pw_pool_create_pw(pw_pool, dvg_aux(i), use_data=COMPLEXDATA1D, &
|
||||
CALL pw_pool%create_pw(dvg_aux(i), use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(rhog_aux, dvg_aux(i))
|
||||
CALL pw_derive(dvg_aux(i), n)
|
||||
|
|
@ -507,16 +494,16 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(pw_pool, dvg(i))
|
||||
CALL pw_pool%give_back_pw(dvg(i))
|
||||
IF (PRESENT(aux_density)) THEN
|
||||
CALL pw_pool_give_back_pw(pw_pool, dvg_aux(i))
|
||||
CALL pw_pool%give_back_pw(dvg_aux(i))
|
||||
END IF
|
||||
END DO
|
||||
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(pw_pool, rhog)
|
||||
CALL pw_pool%give_back_pw(rhog)
|
||||
IF (PRESENT(aux_density)) THEN
|
||||
CALL pw_pool_give_back_pw(pw_pool, rhog_aux)
|
||||
CALL pw_pool%give_back_pw(rhog_aux)
|
||||
END IF
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
@ -546,7 +533,7 @@ CONTAINS
|
|||
SUBROUTINE pw_poisson_set(poisson_env, cell_hmat, parameters, pw_pools, use_level, &
|
||||
mt_super_ref_pw_grid, dct_pw_grid, force_rebuild)
|
||||
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
|
||||
REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN), &
|
||||
OPTIONAL :: cell_hmat
|
||||
TYPE(pw_poisson_parameter_type), INTENT(IN), &
|
||||
|
|
|
|||
|
|
@ -42,8 +42,6 @@ MODULE pw_poisson_types
|
|||
USE pw_grid_types, ONLY: pw_grid_type
|
||||
USE pw_grids, ONLY: pw_grid_release
|
||||
USE pw_pool_types, ONLY: pw_pool_create,&
|
||||
pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
pw_pool_release,&
|
||||
pw_pool_type,&
|
||||
|
|
@ -51,7 +49,6 @@ MODULE pw_poisson_types
|
|||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA1D,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE realspace_grid_types, ONLY: realspace_grid_type,&
|
||||
rs_grid_release
|
||||
|
|
@ -64,8 +61,6 @@ MODULE pw_poisson_types
|
|||
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pw_poisson_types'
|
||||
|
||||
PUBLIC :: pw_poisson_type
|
||||
PUBLIC :: pw_poisson_create, pw_poisson_retain, &
|
||||
pw_poisson_release
|
||||
PUBLIC :: greens_fn_type, pw_green_create, &
|
||||
pw_green_release
|
||||
PUBLIC :: pw_poisson_parameter_type
|
||||
|
|
@ -127,7 +122,6 @@ MODULE pw_poisson_types
|
|||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
TYPE pw_poisson_type
|
||||
INTEGER :: ref_count = 0
|
||||
INTEGER :: pw_level = 0
|
||||
INTEGER :: method = pw_poisson_none
|
||||
INTEGER :: used_grid = 0
|
||||
|
|
@ -141,6 +135,9 @@ MODULE pw_poisson_types
|
|||
TYPE(ps_implicit_type), POINTER :: implicit_env => NULL()
|
||||
TYPE(pw_grid_type), POINTER :: dct_pw_grid => NULL()
|
||||
TYPE(realspace_grid_type), POINTER :: diel_rs_grid => NULL()
|
||||
CONTAINS
|
||||
PROCEDURE, PUBLIC, NON_OVERRIDABLE :: create => pw_poisson_create
|
||||
PROCEDURE, PUBLIC, NON_OVERRIDABLE :: release => pw_poisson_release
|
||||
END TYPE pw_poisson_type
|
||||
|
||||
! **************************************************************************************************
|
||||
|
|
@ -273,7 +270,7 @@ CONTAINS
|
|||
! allocate influence function,...
|
||||
SELECT CASE (green%method)
|
||||
CASE (PERIODIC3D, ANALYTIC2D, ANALYTIC1D, ANALYTIC0D, MT2D, MT1D, MT0D, MULTIPOLE0D, PS_IMPLICIT)
|
||||
CALL pw_pool_create_pw(pw_pool, green%influence_fn, &
|
||||
CALL pw_pool%create_pw(green%influence_fn, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
IF (poisson_params%ewald_type == do_ewald_spme) THEN
|
||||
|
|
@ -285,7 +282,7 @@ CONTAINS
|
|||
CALL spme_coeff_calculate(n, green%p3m_coeff)
|
||||
NULLIFY (green%p3m_charge)
|
||||
ALLOCATE (green%p3m_charge)
|
||||
CALL pw_pool_create_pw(pw_pool, green%p3m_charge, use_data=REALDATA1D, &
|
||||
CALL pw_pool%create_pw(green%p3m_charge, use_data=REALDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL influence_factor(green)
|
||||
CALL calc_p3m_charge(green)
|
||||
|
|
@ -305,8 +302,8 @@ CONTAINS
|
|||
CALL pw_pool_create(pw_pool_xpndd, pw_grid=dct_pw_grid)
|
||||
NULLIFY (green%dct_influence_fn)
|
||||
ALLOCATE (green%dct_influence_fn)
|
||||
CALL pw_pool_create_pw(pw_pool_xpndd, green%dct_influence_fn, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_xpndd%create_pw(green%dct_influence_fn, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_release(pw_pool_xpndd)
|
||||
END IF
|
||||
END SELECT
|
||||
|
|
@ -431,31 +428,31 @@ CONTAINS
|
|||
can_give_back = PRESENT(pw_pool)
|
||||
IF (can_give_back) can_give_back = ASSOCIATED(pw_pool)
|
||||
IF (can_give_back) THEN
|
||||
CALL pw_pool_give_back_pw(pw_pool, gftype%influence_fn)
|
||||
CALL pw_pool%give_back_pw(gftype%influence_fn)
|
||||
IF (ASSOCIATED(gftype%dct_influence_fn)) THEN
|
||||
CALL pw_pool_give_back_pw(pw_pool, gftype%dct_influence_fn)
|
||||
CALL pw_pool%give_back_pw(gftype%dct_influence_fn)
|
||||
DEALLOCATE (gftype%dct_influence_fn)
|
||||
END IF
|
||||
IF (ASSOCIATED(gftype%screen_fn)) THEN
|
||||
CALL pw_pool_give_back_pw(pw_pool, gftype%screen_fn)
|
||||
CALL pw_pool%give_back_pw(gftype%screen_fn)
|
||||
DEALLOCATE (gftype%screen_fn)
|
||||
END IF
|
||||
IF (ASSOCIATED(gftype%p3m_charge)) THEN
|
||||
CALL pw_pool_give_back_pw(pw_pool, gftype%p3m_charge)
|
||||
CALL pw_pool%give_back_pw(gftype%p3m_charge)
|
||||
DEALLOCATE (gftype%p3m_charge)
|
||||
END IF
|
||||
ELSE
|
||||
CALL pw_release(gftype%influence_fn)
|
||||
CALL gftype%influence_fn%release()
|
||||
IF (ASSOCIATED(gftype%dct_influence_fn)) THEN
|
||||
CALL pw_release(gftype%dct_influence_fn)
|
||||
CALL gftype%dct_influence_fn%release()
|
||||
DEALLOCATE (gftype%dct_influence_fn)
|
||||
END IF
|
||||
IF (ASSOCIATED(gftype%screen_fn)) THEN
|
||||
CALL pw_release(gftype%screen_fn)
|
||||
CALL gftype%screen_fn%release()
|
||||
DEALLOCATE (gftype%screen_fn)
|
||||
END IF
|
||||
IF (ASSOCIATED(gftype%p3m_charge)) THEN
|
||||
CALL pw_release(gftype%p3m_charge)
|
||||
CALL gftype%p3m_charge%release()
|
||||
DEALLOCATE (gftype%p3m_charge)
|
||||
END IF
|
||||
END IF
|
||||
|
|
@ -568,27 +565,13 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
SUBROUTINE pw_poisson_create(poisson_env)
|
||||
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
CLASS(pw_poisson_type), INTENT(INOUT) :: poisson_env
|
||||
|
||||
CPASSERT(.NOT. ASSOCIATED(poisson_env))
|
||||
ALLOCATE (poisson_env)
|
||||
poisson_env%ref_count = 1
|
||||
! Cleanup a potential previous poisson_env
|
||||
CALL poisson_env%release()
|
||||
|
||||
END SUBROUTINE pw_poisson_create
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief retains the pw_poisson_env
|
||||
!> \param poisson_env ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pw_poisson_retain(poisson_env)
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
|
||||
CPASSERT(ASSOCIATED(poisson_env))
|
||||
CPASSERT(poisson_env%ref_count > 0)
|
||||
poisson_env%ref_count = poisson_env%ref_count + 1
|
||||
END SUBROUTINE pw_poisson_retain
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief releases the poisson solver
|
||||
!> \param poisson_env ...
|
||||
|
|
@ -598,34 +581,25 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
SUBROUTINE pw_poisson_release(poisson_env)
|
||||
|
||||
TYPE(pw_poisson_type), POINTER :: poisson_env
|
||||
CLASS(pw_poisson_type), INTENT(INOUT) :: poisson_env
|
||||
|
||||
IF (ASSOCIATED(poisson_env)) THEN
|
||||
CPASSERT(poisson_env%ref_count > 0)
|
||||
poisson_env%ref_count = poisson_env%ref_count - 1
|
||||
IF (poisson_env%ref_count == 0) THEN
|
||||
IF (ASSOCIATED(poisson_env%pw_pools)) THEN
|
||||
CALL pw_pools_dealloc(poisson_env%pw_pools)
|
||||
END IF
|
||||
|
||||
IF (ASSOCIATED(poisson_env%green_fft)) THEN
|
||||
CALL pw_green_release(poisson_env%green_fft)
|
||||
DEALLOCATE (poisson_env%green_fft)
|
||||
END IF
|
||||
CALL pw_grid_release(poisson_env%mt_super_ref_pw_grid)
|
||||
CALL ps_wavelet_release(poisson_env%wavelet)
|
||||
CALL ps_implicit_release(poisson_env%implicit_env, &
|
||||
poisson_env%parameters%ps_implicit_params)
|
||||
CALL pw_grid_release(poisson_env%dct_pw_grid)
|
||||
IF (ASSOCIATED(poisson_env%diel_rs_grid)) THEN
|
||||
CALL rs_grid_release(poisson_env%diel_rs_grid)
|
||||
DEALLOCATE (poisson_env%diel_rs_grid)
|
||||
END IF
|
||||
DEALLOCATE (poisson_env)
|
||||
|
||||
END IF
|
||||
IF (ASSOCIATED(poisson_env%pw_pools)) THEN
|
||||
CALL pw_pools_dealloc(poisson_env%pw_pools)
|
||||
END IF
|
||||
|
||||
IF (ASSOCIATED(poisson_env%green_fft)) THEN
|
||||
CALL pw_green_release(poisson_env%green_fft)
|
||||
DEALLOCATE (poisson_env%green_fft)
|
||||
END IF
|
||||
CALL pw_grid_release(poisson_env%mt_super_ref_pw_grid)
|
||||
CALL ps_wavelet_release(poisson_env%wavelet)
|
||||
CALL ps_implicit_release(poisson_env%implicit_env, &
|
||||
poisson_env%parameters%ps_implicit_params)
|
||||
CALL pw_grid_release(poisson_env%dct_pw_grid)
|
||||
IF (ASSOCIATED(poisson_env%diel_rs_grid)) THEN
|
||||
CALL rs_grid_release(poisson_env%diel_rs_grid)
|
||||
DEALLOCATE (poisson_env%diel_rs_grid)
|
||||
END IF
|
||||
NULLIFY (poisson_env)
|
||||
|
||||
END SUBROUTINE pw_poisson_release
|
||||
|
||||
|
|
|
|||
|
|
@ -27,8 +27,6 @@ MODULE pw_pool_types
|
|||
cp_sll_3d_r_insert_el, cp_sll_3d_r_next, cp_sll_3d_r_rm_first_el, cp_sll_3d_r_type, &
|
||||
cp_sll_pw_dealloc, cp_sll_pw_get_first_el, cp_sll_pw_get_length, cp_sll_pw_insert_el, &
|
||||
cp_sll_pw_next, cp_sll_pw_rm_first_el, cp_sll_pw_type
|
||||
USE cp_log_handling, ONLY: cp_get_default_logger,&
|
||||
cp_logger_type
|
||||
USE kinds, ONLY: dp
|
||||
USE pw_grid_types, ONLY: pw_grid_type
|
||||
USE pw_grids, ONLY: pw_grid_compare,&
|
||||
|
|
@ -38,8 +36,8 @@ MODULE pw_pool_types
|
|||
COMPLEXDATA3D,&
|
||||
REALDATA1D,&
|
||||
REALDATA3D,&
|
||||
pw_create,&
|
||||
pw_release,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_type
|
||||
#include "../base/base_uses.f90"
|
||||
|
||||
|
|
@ -50,9 +48,7 @@ MODULE pw_pool_types
|
|||
INTEGER, PARAMETER :: default_max_cache = 75, max_max_cache = 150
|
||||
|
||||
PUBLIC :: pw_pool_type, pw_pool_p_type
|
||||
PUBLIC :: pw_pool_create, pw_pool_retain, pw_pool_release, &
|
||||
pw_pool_create_pw, pw_pool_give_back_pw, &
|
||||
pw_pool_create_cr3d, pw_pool_give_back_cr3d
|
||||
PUBLIC :: pw_pool_create, pw_pool_release
|
||||
PUBLIC :: pw_pools_copy, pw_pools_dealloc, &
|
||||
pw_pools_create_pws, pw_pools_give_back_pws
|
||||
|
||||
|
|
@ -76,6 +72,12 @@ MODULE pw_pool_types
|
|||
TYPE(cp_sll_pw_type), POINTER :: real1d_pw => NULL(), real3d_pw => NULL(), &
|
||||
complex1d_pw => NULL(), complex3d_pw => NULL()
|
||||
TYPE(cp_sll_3d_r_type), POINTER :: real3d_array => NULL()
|
||||
CONTAINS
|
||||
PROCEDURE, PUBLIC, NON_OVERRIDABLE :: retain => pw_pool_retain
|
||||
PROCEDURE, PUBLIC, NON_OVERRIDABLE :: create_pw => pw_pool_create_pw
|
||||
PROCEDURE, PUBLIC, NON_OVERRIDABLE :: give_back_pw => pw_pool_give_back_pw
|
||||
PROCEDURE, PUBLIC, NON_OVERRIDABLE :: create_cr3d => pw_pool_create_cr3d
|
||||
PROCEDURE, PUBLIC, NON_OVERRIDABLE :: give_back_cr3d => pw_pool_give_back_cr3d
|
||||
END TYPE pw_pool_type
|
||||
|
||||
! **************************************************************************************************
|
||||
|
|
@ -105,10 +107,6 @@ CONTAINS
|
|||
TYPE(pw_grid_type), POINTER :: pw_grid
|
||||
INTEGER, OPTIONAL :: max_cache
|
||||
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
|
||||
logger => cp_get_default_logger()
|
||||
|
||||
ALLOCATE (pool)
|
||||
pool%pw_grid => pw_grid
|
||||
CALL pw_grid_retain(pw_grid)
|
||||
|
|
@ -128,13 +126,8 @@ CONTAINS
|
|||
!> \author Fawzi Mohamed
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pw_pool_retain(pool)
|
||||
TYPE(pw_pool_type), POINTER :: pool
|
||||
CLASS(pw_pool_type), INTENT(INOUT) :: pool
|
||||
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
|
||||
logger => cp_get_default_logger()
|
||||
|
||||
CPASSERT(ASSOCIATED(pool))
|
||||
CPASSERT(pool%ref_count > 0)
|
||||
|
||||
pool%ref_count = pool%ref_count + 1
|
||||
|
|
@ -152,18 +145,15 @@ CONTAINS
|
|||
|
||||
REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
|
||||
POINTER :: array_att
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
TYPE(cp_sll_3d_r_type), POINTER :: array_iterator
|
||||
TYPE(cp_sll_pw_type), POINTER :: iterator
|
||||
TYPE(pw_type), POINTER :: pw_el
|
||||
|
||||
NULLIFY (iterator, array_iterator, pw_el, array_att)
|
||||
logger => cp_get_default_logger()
|
||||
|
||||
iterator => pool%real1d_pw
|
||||
DO
|
||||
IF (.NOT. cp_sll_pw_next(iterator, el_att=pw_el)) EXIT
|
||||
CALL pw_release(pw_el)
|
||||
CALL pw_el%release()
|
||||
DEALLOCATE (pw_el)
|
||||
END DO
|
||||
CALL cp_sll_pw_dealloc(pool%real1d_pw)
|
||||
|
|
@ -171,7 +161,7 @@ CONTAINS
|
|||
iterator => pool%real3d_pw
|
||||
DO
|
||||
IF (.NOT. cp_sll_pw_next(iterator, el_att=pw_el)) EXIT
|
||||
CALL pw_release(pw_el)
|
||||
CALL pw_el%release()
|
||||
DEALLOCATE (pw_el)
|
||||
END DO
|
||||
CALL cp_sll_pw_dealloc(pool%real3d_pw)
|
||||
|
|
@ -179,7 +169,7 @@ CONTAINS
|
|||
iterator => pool%complex1d_pw
|
||||
DO
|
||||
IF (.NOT. cp_sll_pw_next(iterator, el_att=pw_el)) EXIT
|
||||
CALL pw_release(pw_el)
|
||||
CALL pw_el%release()
|
||||
DEALLOCATE (pw_el)
|
||||
END DO
|
||||
CALL cp_sll_pw_dealloc(pool%complex1d_pw)
|
||||
|
|
@ -187,7 +177,7 @@ CONTAINS
|
|||
iterator => pool%complex3d_pw
|
||||
DO
|
||||
IF (.NOT. cp_sll_pw_next(iterator, el_att=pw_el)) EXIT
|
||||
CALL pw_release(pw_el)
|
||||
CALL pw_el%release()
|
||||
DEALLOCATE (pw_el)
|
||||
END DO
|
||||
CALL cp_sll_pw_dealloc(pool%complex3d_pw)
|
||||
|
|
@ -212,10 +202,6 @@ CONTAINS
|
|||
SUBROUTINE pw_pool_release(pool)
|
||||
TYPE(pw_pool_type), POINTER :: pool
|
||||
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
|
||||
logger => cp_get_default_logger()
|
||||
|
||||
IF (ASSOCIATED(pool)) THEN
|
||||
CPASSERT(pool%ref_count > 0)
|
||||
pool%ref_count = pool%ref_count - 1
|
||||
|
|
@ -263,7 +249,7 @@ CONTAINS
|
|||
!> \author Fawzi Mohamed
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pw_pool_create_pw(pool, pw, use_data, in_space)
|
||||
TYPE(pw_pool_type), INTENT(IN) :: pool
|
||||
CLASS(pw_pool_type), INTENT(IN) :: pool
|
||||
TYPE(pw_type), INTENT(OUT) :: pw
|
||||
INTEGER, INTENT(in) :: use_data, in_space
|
||||
|
||||
|
|
@ -272,12 +258,10 @@ CONTAINS
|
|||
INTEGER :: handle
|
||||
REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
|
||||
POINTER :: cr3d_ptr
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
TYPE(pw_type), POINTER :: el
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
NULLIFY (cr3d_ptr)
|
||||
logger => cp_get_default_logger()
|
||||
|
||||
SELECT CASE (use_data)
|
||||
CASE (REALDATA1D)
|
||||
|
|
@ -300,11 +284,13 @@ CONTAINS
|
|||
END SELECT
|
||||
|
||||
IF (.NOT. ASSOCIATED(el)) THEN
|
||||
CALL pw_create(pw, pool%pw_grid, use_data=use_data, &
|
||||
CALL pw%create(pool%pw_grid, use_data=use_data, &
|
||||
in_space=in_space, cr3d_ptr=cr3d_ptr)
|
||||
ELSE
|
||||
pw = el
|
||||
DEALLOCATE (el)
|
||||
IF (in_space /= REALSPACE .AND. in_space /= RECIPROCALSPACE) &
|
||||
CPABORT("A PW grid either lives in real space or in reciprocal space!")
|
||||
pw%in_space = in_space
|
||||
END IF
|
||||
|
||||
|
|
@ -321,21 +307,18 @@ CONTAINS
|
|||
!> \author Fawzi Mohamed
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pw_pool_give_back_pw(pool, pw)
|
||||
TYPE(pw_pool_type), INTENT(IN) :: pool
|
||||
CLASS(pw_pool_type), INTENT(IN) :: pool
|
||||
TYPE(pw_type), INTENT(INOUT) :: pw
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'pw_pool_give_back_pw'
|
||||
|
||||
INTEGER :: handle
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
TYPE(pw_type), POINTER :: el
|
||||
|
||||
logger => cp_get_default_logger()
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
IF (ASSOCIATED(pw%pw_grid)) THEN
|
||||
IF (.NOT. pw_grid_compare(pw%pw_grid, pool%pw_grid)) THEN
|
||||
CALL pw_release(pw)
|
||||
CALL pw%release()
|
||||
ELSE
|
||||
NULLIFY (el)
|
||||
ALLOCATE (el)
|
||||
|
|
@ -348,7 +331,7 @@ CONTAINS
|
|||
ELSE
|
||||
IF (max_max_cache >= 0) &
|
||||
CPWARN("hit max_cache")
|
||||
CALL pw_release(el)
|
||||
CALL el%release()
|
||||
DEALLOCATE (el)
|
||||
END IF
|
||||
CASE (REALDATA3D)
|
||||
|
|
@ -358,11 +341,11 @@ CONTAINS
|
|||
ELSE
|
||||
IF (max_max_cache >= 0) &
|
||||
CPWARN("hit max_cache")
|
||||
CALL pw_release(el)
|
||||
CALL el%release()
|
||||
DEALLOCATE (el)
|
||||
END IF
|
||||
ELSE
|
||||
CALL pw_release(el)
|
||||
CALL el%release()
|
||||
DEALLOCATE (el)
|
||||
END IF
|
||||
CASE (COMPLEXDATA1D)
|
||||
|
|
@ -371,7 +354,7 @@ CONTAINS
|
|||
ELSE
|
||||
IF (max_max_cache >= 0) &
|
||||
CPWARN("hit max_cache")
|
||||
CALL pw_release(el)
|
||||
CALL el%release()
|
||||
DEALLOCATE (el)
|
||||
END IF
|
||||
CASE (COMPLEXDATA3D)
|
||||
|
|
@ -380,7 +363,7 @@ CONTAINS
|
|||
ELSE
|
||||
IF (max_max_cache >= 0) &
|
||||
CPWARN("hit max_cache")
|
||||
CALL pw_release(el)
|
||||
CALL el%release()
|
||||
DEALLOCATE (el)
|
||||
END IF
|
||||
CASE default
|
||||
|
|
@ -410,15 +393,12 @@ CONTAINS
|
|||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pw_pool_create_cr3d(pw_pool, cr3d)
|
||||
TYPE(pw_pool_type), INTENT(IN) :: pw_pool
|
||||
CLASS(pw_pool_type), INTENT(IN) :: pw_pool
|
||||
REAL(kind=dp), DIMENSION(:, :, :), POINTER :: cr3d
|
||||
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
TYPE(pw_type), POINTER :: pw
|
||||
|
||||
NULLIFY (pw)
|
||||
logger => cp_get_default_logger()
|
||||
|
||||
IF (ASSOCIATED(pw_pool%real3d_array)) THEN
|
||||
cr3d => cp_sll_3d_r_get_first_el(pw_pool%real3d_array)
|
||||
CALL cp_sll_3d_r_rm_first_el(pw_pool%real3d_array)
|
||||
|
|
@ -427,7 +407,7 @@ CONTAINS
|
|||
IF (ASSOCIATED(pw)) THEN
|
||||
cr3d => pw%cr3d
|
||||
NULLIFY (pw%cr3d)
|
||||
CALL pw_release(pw)
|
||||
CALL pw%release()
|
||||
DEALLOCATE (pw)
|
||||
END IF
|
||||
END IF
|
||||
|
|
@ -443,31 +423,22 @@ CONTAINS
|
|||
!> REALDATA3D, allocating it if none is present in the pool
|
||||
!> \param pw_pool the pool that caches the cr3d
|
||||
!> \param cr3d the pointer that will contain the array
|
||||
!> \param accept_non_compatible if true deallocates the non compatible
|
||||
!> arrays passed in, if false (the default) stops with an error
|
||||
!> \par History
|
||||
!> 11.2003 created [fawzi]
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pw_pool_give_back_cr3d(pw_pool, cr3d, accept_non_compatible)
|
||||
TYPE(pw_pool_type), INTENT(IN) :: pw_pool
|
||||
SUBROUTINE pw_pool_give_back_cr3d(pw_pool, cr3d)
|
||||
CLASS(pw_pool_type), INTENT(IN) :: pw_pool
|
||||
REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
|
||||
POINTER :: cr3d
|
||||
LOGICAL, INTENT(in), OPTIONAL :: accept_non_compatible
|
||||
|
||||
LOGICAL :: compatible, my_accept_non_compatible
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
|
||||
my_accept_non_compatible = .FALSE.
|
||||
logger => cp_get_default_logger()
|
||||
IF (PRESENT(accept_non_compatible)) my_accept_non_compatible = accept_non_compatible
|
||||
LOGICAL :: compatible
|
||||
|
||||
IF (ASSOCIATED(cr3d)) THEN
|
||||
compatible = ALL(MERGE(pw_pool%pw_grid%bounds_local(1, :) == LBOUND(cr3d) .AND. &
|
||||
pw_pool%pw_grid%bounds_local(2, :) == UBOUND(cr3d), &
|
||||
pw_pool%pw_grid%bounds_local(2, :) < pw_pool%pw_grid%bounds_local(1, :), &
|
||||
UBOUND(cr3d) >= LBOUND(cr3d)))
|
||||
CPASSERT(compatible .OR. my_accept_non_compatible)
|
||||
IF (compatible) THEN
|
||||
IF (cp_sll_3d_r_get_length(pw_pool%real3d_array) < pw_pool%max_cache) THEN
|
||||
CALL cp_sll_3d_r_insert_el(pw_pool%real3d_array, el=cr3d)
|
||||
|
|
@ -479,8 +450,6 @@ CONTAINS
|
|||
ELSE
|
||||
DEALLOCATE (cr3d)
|
||||
END IF
|
||||
ELSE
|
||||
CPASSERT(my_accept_non_compatible)
|
||||
END IF
|
||||
NULLIFY (cr3d)
|
||||
END SUBROUTINE pw_pool_give_back_cr3d
|
||||
|
|
@ -507,8 +476,8 @@ CONTAINS
|
|||
|
||||
ALLOCATE (pws(SIZE(pools)))
|
||||
DO i = 1, SIZE(pools)
|
||||
CALL pw_pool_create_pw(pools(i)%pool, pws(i), use_data, &
|
||||
in_space=in_space)
|
||||
CALL pools(i)%pool%create_pw(pws(i), use_data, &
|
||||
in_space=in_space)
|
||||
END DO
|
||||
END SUBROUTINE pw_pools_create_pws
|
||||
|
||||
|
|
@ -529,7 +498,7 @@ CONTAINS
|
|||
|
||||
CPASSERT(SIZE(pws) == SIZE(pools))
|
||||
DO i = 1, SIZE(pools)
|
||||
CALL pw_pool_give_back_pw(pools(i)%pool, pws(i))
|
||||
CALL pools(i)%pool%give_back_pw(pws(i))
|
||||
END DO
|
||||
DEALLOCATE (pws)
|
||||
END SUBROUTINE pw_pools_give_back_pws
|
||||
|
|
@ -551,7 +520,7 @@ CONTAINS
|
|||
ALLOCATE (target_pools(SIZE(source_pools)))
|
||||
DO i = 1, SIZE(source_pools)
|
||||
target_pools(i)%pool => source_pools(i)%pool
|
||||
CALL pw_pool_retain(source_pools(i)%pool)
|
||||
CALL source_pools(i)%pool%retain()
|
||||
END DO
|
||||
END SUBROUTINE pw_pools_copy
|
||||
|
||||
|
|
|
|||
|
|
@ -29,10 +29,7 @@ MODULE pw_spline_utils
|
|||
pw_copy,&
|
||||
pw_integral_ab,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_release,&
|
||||
pw_pool_retain,&
|
||||
USE pw_pool_types, ONLY: pw_pool_release,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
|
|
@ -2499,7 +2496,7 @@ CONTAINS
|
|||
preconditioner%pool => pool
|
||||
preconditioner%pbc = pbc
|
||||
preconditioner%transpose = transpose
|
||||
CALL pw_pool_retain(pool)
|
||||
CALL pool%retain()
|
||||
CALL pw_spline_precond_set_kind(preconditioner, precond_kind)
|
||||
END SUBROUTINE pw_spline_precond_create
|
||||
|
||||
|
|
@ -2693,10 +2690,10 @@ CONTAINS
|
|||
|
||||
res = .FALSE.
|
||||
logger => cp_get_default_logger()
|
||||
CALL pw_pool_create_pw(pool, r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pool, z, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pool, p, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pool, Ap, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pool%create_pw(r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pool%create_pw(z, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pool%create_pw(p, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pool%create_pw(Ap, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
!CALL cp_add_iter_level(logger%iter_info,level_name="SPLINE_FIND_COEFFS")
|
||||
ext_do: DO iiter = 1, max_iter, 10
|
||||
|
|
@ -2750,10 +2747,10 @@ CONTAINS
|
|||
END DO ext_do
|
||||
!CALL cp_rm_iter_level(logger%iter_info,level_name="SPLINE_FIND_COEFFS")
|
||||
|
||||
CALL pw_pool_give_back_pw(pool, r)
|
||||
CALL pw_pool_give_back_pw(pool, z)
|
||||
CALL pw_pool_give_back_pw(pool, p)
|
||||
CALL pw_pool_give_back_pw(pool, Ap)
|
||||
CALL pool%give_back_pw(r)
|
||||
CALL pool%give_back_pw(z)
|
||||
CALL pool%give_back_pw(p)
|
||||
CALL pool%give_back_pw(Ap)
|
||||
|
||||
END FUNCTION find_coeffs
|
||||
|
||||
|
|
|
|||
|
|
@ -38,7 +38,6 @@ MODULE pw_types
|
|||
|
||||
PRIVATE
|
||||
PUBLIC :: pw_type, pw_p_type
|
||||
PUBLIC :: pw_release, pw_create
|
||||
|
||||
! Flags for the structure member 'in_use'
|
||||
! NODATA only for internal use, we enforce a certain data type
|
||||
|
|
@ -62,6 +61,9 @@ MODULE pw_types
|
|||
INTEGER :: in_space = NOSPACE ! Real/Reciprocal space
|
||||
|
||||
TYPE(pw_grid_type), POINTER :: pw_grid => NULL()
|
||||
CONTAINS
|
||||
PROCEDURE, PUBLIC, NON_OVERRIDABLE :: create => pw_create
|
||||
PROCEDURE, PUBLIC, NON_OVERRIDABLE :: release => pw_release
|
||||
END TYPE pw_type
|
||||
|
||||
! **************************************************************************************************
|
||||
|
|
@ -84,7 +86,7 @@ CONTAINS
|
|||
!> see doc/ReferenceCounting.html
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pw_release(pw)
|
||||
TYPE(pw_type), INTENT(INOUT) :: pw
|
||||
CLASS(pw_type), INTENT(INOUT) :: pw
|
||||
|
||||
SELECT CASE (pw%in_use)
|
||||
CASE (REALDATA1D)
|
||||
|
|
@ -118,7 +120,7 @@ CONTAINS
|
|||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pw_create(pw, pw_grid, use_data, in_space, cr3d_ptr)
|
||||
TYPE(pw_type), INTENT(OUT) :: pw
|
||||
CLASS(pw_type), INTENT(INOUT) :: pw
|
||||
TYPE(pw_grid_type), INTENT(IN), POINTER :: pw_grid
|
||||
INTEGER, INTENT(in) :: use_data, in_space
|
||||
REAL(KIND=dp), CONTIGUOUS, DIMENSION(:, :, :), &
|
||||
|
|
@ -151,6 +153,9 @@ CONTAINS
|
|||
END IF
|
||||
END IF
|
||||
|
||||
! Ensure a clean grid to prevent memory leaks
|
||||
CALL pw%release()
|
||||
|
||||
pw%in_use = use_data
|
||||
pw%pw_grid => pw_grid
|
||||
CALL pw_grid_retain(pw%pw_grid)
|
||||
|
|
|
|||
|
|
@ -19,9 +19,7 @@ MODULE rs_methods
|
|||
pw_scale,&
|
||||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -397,10 +395,10 @@ CONTAINS
|
|||
lb2 = bounds_local(1, 2); ub2 = bounds_local(2, 2)
|
||||
lb3 = bounds_local(1, 3); ub3 = bounds_local(2, 3)
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, G, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, G_gs, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, pw_in_gs, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, pw_out_gs, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool%create_pw(G, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(G_gs, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool%create_pw(pw_in_gs, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool%create_pw(pw_out_gs, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_zero(G)
|
||||
xmin = x_glbl(bounds(1, 1)); xmax = x_glbl(bounds(2, 1))
|
||||
|
|
@ -453,10 +451,10 @@ CONTAINS
|
|||
END DO
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, G)
|
||||
CALL pw_pool_give_back_pw(pw_pool, G_gs)
|
||||
CALL pw_pool_give_back_pw(pw_pool, pw_in_gs)
|
||||
CALL pw_pool_give_back_pw(pw_pool, pw_out_gs)
|
||||
CALL pw_pool%give_back_pw(G)
|
||||
CALL pw_pool%give_back_pw(G_gs)
|
||||
CALL pw_pool%give_back_pw(pw_in_gs)
|
||||
CALL pw_pool%give_back_pw(pw_out_gs)
|
||||
CALL timestop(handle)
|
||||
|
||||
END SUBROUTINE pw_mollifier
|
||||
|
|
|
|||
|
|
@ -18,9 +18,7 @@ MODULE cp_spline_utils
|
|||
USE pw_methods, ONLY: do_standard_sum,&
|
||||
pw_axpy,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_spline_utils, ONLY: &
|
||||
add_coarse2fine, add_fine2coarse, find_coeffs, pw_spline_do_precond, &
|
||||
pw_spline_precond_create, pw_spline_precond_release, pw_spline_precond_set_kind, &
|
||||
|
|
@ -93,8 +91,8 @@ CONTAINS
|
|||
pbc = (interp_kind == spline3_pbc_interp)
|
||||
CPASSERT(pbc .OR. interp_kind == spline3_nopbc_interp)
|
||||
bo = pw_coarse_out%pw_grid%bounds_local
|
||||
CALL pw_pool_create_pw(coarse_pool, values, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL coarse_pool%create_pw(values, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(values)
|
||||
|
||||
CALL add_fine2coarse(fine_values_pw=pw_fine_in, &
|
||||
|
|
@ -103,8 +101,8 @@ CONTAINS
|
|||
w_border1=spl3_1d_transf_border1/2._dp, pbc=pbc, &
|
||||
safe_computation=safe_computation)
|
||||
|
||||
CALL pw_pool_create_pw(coarse_pool, coeffs, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL coarse_pool%create_pw(coeffs, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_spline_precond_create(precond, precond_kind=aint_precond, &
|
||||
pool=coarse_pool, pbc=pbc, transpose=.TRUE.)
|
||||
CALL pw_spline_do_precond(precond, values, coeffs)
|
||||
|
|
@ -123,8 +121,8 @@ CONTAINS
|
|||
CALL pw_zero(pw_coarse_out)
|
||||
CALL pw_axpy(coeffs, pw_coarse_out)
|
||||
|
||||
CALL pw_pool_give_back_pw(coarse_pool, values)
|
||||
CALL pw_pool_give_back_pw(coarse_pool, coeffs)
|
||||
CALL coarse_pool%give_back_pw(values)
|
||||
CALL coarse_pool%give_back_pw(coeffs)
|
||||
CALL timestop(handle)
|
||||
|
||||
END SUBROUTINE pw_restrict_s3
|
||||
|
|
@ -158,8 +156,8 @@ CONTAINS
|
|||
|
||||
ifile = ifile + 1
|
||||
CALL timeset(routineN, handle)
|
||||
CALL pw_pool_create_pw(coarse_pool, coeffs, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL coarse_pool%create_pw(coeffs, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
bo = pw_coarse_in%pw_grid%bounds_local
|
||||
CALL section_vals_val_get(param_section, "safe_computation", &
|
||||
l_val=safe_computation)
|
||||
|
|
@ -203,7 +201,7 @@ CONTAINS
|
|||
w_border1=spl3_1d_transf_border1, &
|
||||
pbc=pbc, safe_computation=safe_computation)
|
||||
|
||||
CALL pw_pool_give_back_pw(coarse_pool, coeffs)
|
||||
CALL coarse_pool%give_back_pw(coeffs)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
|
|||
|
|
@ -19,8 +19,7 @@ MODULE pw_env_types
|
|||
USE input_section_types, ONLY: section_vals_type
|
||||
USE kinds, ONLY: dp
|
||||
USE message_passing, ONLY: mp_para_env_type
|
||||
USE pw_poisson_types, ONLY: pw_poisson_release,&
|
||||
pw_poisson_type
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_release,&
|
||||
pw_pool_type,&
|
||||
|
|
@ -183,7 +182,10 @@ CONTAINS
|
|||
CPASSERT(pw_env%ref_count > 0)
|
||||
pw_env%ref_count = pw_env%ref_count - 1
|
||||
IF (pw_env%ref_count < 1) THEN
|
||||
CALL pw_poisson_release(pw_env%poisson_env)
|
||||
IF (ASSOCIATED(pw_env%poisson_env)) THEN
|
||||
CALL pw_env%poisson_env%release()
|
||||
DEALLOCATE (pw_env%poisson_env)
|
||||
END IF
|
||||
CALL pw_pools_dealloc(pw_env%pw_pools)
|
||||
IF (ASSOCIATED(pw_env%gridlevel_info)) THEN
|
||||
CALL destroy_gaussian_gridlevel(pw_env%gridlevel_info, para_env)
|
||||
|
|
|
|||
|
|
@ -79,14 +79,17 @@ MODULE pw_env_methods
|
|||
pw_grid_setup
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_set
|
||||
USE pw_poisson_read_input, ONLY: pw_poisson_read_parameters
|
||||
USE pw_poisson_types, ONLY: &
|
||||
pw_poisson_analytic, pw_poisson_create, pw_poisson_implicit, pw_poisson_mt, &
|
||||
pw_poisson_multipole, pw_poisson_none, pw_poisson_parameter_type, pw_poisson_periodic, &
|
||||
pw_poisson_wavelet
|
||||
USE pw_poisson_types, ONLY: pw_poisson_analytic,&
|
||||
pw_poisson_implicit,&
|
||||
pw_poisson_mt,&
|
||||
pw_poisson_multipole,&
|
||||
pw_poisson_none,&
|
||||
pw_poisson_parameter_type,&
|
||||
pw_poisson_periodic,&
|
||||
pw_poisson_wavelet
|
||||
USE pw_pool_types, ONLY: pw_pool_create,&
|
||||
pw_pool_p_type,&
|
||||
pw_pool_release,&
|
||||
pw_pool_retain,&
|
||||
pw_pools_dealloc
|
||||
USE qs_dispersion_types, ONLY: qs_dispersion_type
|
||||
USE qs_environment_types, ONLY: get_qs_env,&
|
||||
|
|
@ -454,7 +457,7 @@ CONTAINS
|
|||
CALL pw_grid_release(xc_super_ref_grid)
|
||||
ELSE
|
||||
pw_env%xc_pw_pool => pw_pools(pw_env%auxbas_grid)%pool
|
||||
CALL pw_pool_retain(pw_env%xc_pw_pool)
|
||||
CALL pw_env%xc_pw_pool%retain()
|
||||
END IF
|
||||
|
||||
! init vdw_pool
|
||||
|
|
@ -481,14 +484,15 @@ CONTAINS
|
|||
CALL pw_grid_release(vdw_grid)
|
||||
ELSE
|
||||
pw_env%vdw_pw_pool => pw_pools(pw_env%auxbas_grid)%pool
|
||||
CALL pw_pool_retain(pw_env%vdw_pw_pool)
|
||||
CALL pw_env%vdw_pw_pool%retain()
|
||||
END IF
|
||||
|
||||
IF (do_io) CALL cp_print_key_finished_output(iounit, logger, print_section, '')
|
||||
|
||||
! complete init of the poisson_env
|
||||
IF (.NOT. ASSOCIATED(pw_env%poisson_env)) THEN
|
||||
CALL pw_poisson_create(pw_env%poisson_env)
|
||||
ALLOCATE (pw_env%poisson_env)
|
||||
CALL pw_env%poisson_env%create()
|
||||
END IF
|
||||
poisson_section => section_vals_get_subs_vals(input, "DFT%POISSON")
|
||||
|
||||
|
|
|
|||
|
|
@ -45,9 +45,7 @@ MODULE qmmm_gpw_forces
|
|||
pw_integral_ab,&
|
||||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type,&
|
||||
pw_pools_create_pws,&
|
||||
pw_pools_give_back_pws
|
||||
|
|
@ -208,9 +206,9 @@ CONTAINS
|
|||
auxbas_pw_pool=auxbas_pool)
|
||||
NULLIFY (rho_tot_r)
|
||||
ALLOCATE (rho_tot_r)
|
||||
CALL pw_pool_create_pw(auxbas_pool, rho_tot_r, &
|
||||
in_space=REALSPACE, &
|
||||
use_data=REALDATA3D)
|
||||
CALL auxbas_pool%create_pw(rho_tot_r, &
|
||||
in_space=REALSPACE, &
|
||||
use_data=REALDATA3D)
|
||||
! IF GAPW the core charge is replaced by the compensation charge
|
||||
IF (gapw) THEN
|
||||
IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
|
||||
|
|
@ -218,12 +216,12 @@ CONTAINS
|
|||
energy%qmmm_nu = pw_integral_ab(rho_tot_r, ks_qmmm_env_loc%v_qmmm_rspace)
|
||||
NULLIFY (rho_tot_r2)
|
||||
ALLOCATE (rho_tot_r2)
|
||||
CALL pw_pool_create_pw(auxbas_pool, rho_tot_r2, &
|
||||
in_space=REALSPACE, &
|
||||
use_data=REALDATA3D)
|
||||
CALL auxbas_pool%create_pw(rho_tot_r2, &
|
||||
in_space=REALSPACE, &
|
||||
use_data=REALDATA3D)
|
||||
CALL pw_transfer(rho0_s_gs, rho_tot_r2)
|
||||
CALL pw_axpy(rho_tot_r2, rho_tot_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pool, rho_tot_r2)
|
||||
CALL auxbas_pool%give_back_pw(rho_tot_r2)
|
||||
DEALLOCATE (rho_tot_r2)
|
||||
ELSE
|
||||
CALL pw_transfer(rho0_s_gs, rho_tot_r)
|
||||
|
|
@ -317,7 +315,7 @@ CONTAINS
|
|||
! Give back rho_tot_t to auxbas_pool only for GPW/GAPW
|
||||
IF ((.NOT. dft_control%qs_control%semi_empirical) .AND. &
|
||||
(.NOT. dft_control%qs_control%dftb) .AND. (.NOT. dft_control%qs_control%xtb)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pool, rho_tot_r)
|
||||
CALL auxbas_pool%give_back_pw(rho_tot_r)
|
||||
DEALLOCATE (rho_tot_r)
|
||||
END IF
|
||||
IF (iw > 0) THEN
|
||||
|
|
@ -1367,8 +1365,8 @@ CONTAINS
|
|||
logger => cp_get_default_logger()
|
||||
iw = cp_print_key_unit_nr(logger, print_section, "PROGRAM_RUN_INFO", extension=".qmmmLog")
|
||||
CALL pw_env_get(pw_env=pw_env, pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(pw_pools(1)%pool, v_qmmm_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pools(1)%pool%create_pw(v_qmmm_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
ALLOCATE (Num_Forces(3, num_mm_atoms))
|
||||
ks_qmmm_env_loc => qs_env%ks_qmmm_env
|
||||
IF (iw > 0) WRITE (iw, '(/A)') "DEBUG SECTION:"
|
||||
|
|
@ -1446,7 +1444,7 @@ CONTAINS
|
|||
END SELECT
|
||||
CALL cp_print_key_finished_output(iw, logger, print_section, "PROGRAM_RUN_INFO")
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pools(1)%pool, v_qmmm_rspace)
|
||||
CALL pw_pools(1)%pool%give_back_pw(v_qmmm_rspace)
|
||||
DEALLOCATE (Num_Forces)
|
||||
CALL timestop(handle)
|
||||
100 FORMAT(I5, 2F15.9, " ( ", F7.2, " ) ", 2F15.9, " ( ", F7.2, " ) ", 2F15.9, " ( ", F7.2, " ) ")
|
||||
|
|
|
|||
|
|
@ -50,13 +50,11 @@ MODULE qmmm_image_charge
|
|||
pw_zero
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qmmm_types_low, ONLY: qmmm_env_qm_type
|
||||
USE qs_collocate_density, ONLY: calculate_rho_metal,&
|
||||
|
|
@ -289,12 +287,12 @@ CONTAINS
|
|||
iter_steps = iter_steps + 1
|
||||
! SQRT(rsnew) < 1.0E-08
|
||||
IF (rsnew < 1.0E-16) THEN
|
||||
CALL pw_release(auxpot_Ad_rspace)
|
||||
CALL auxpot_Ad_rspace%release()
|
||||
EXIT
|
||||
END IF
|
||||
d = z + rsnew/rsold*d
|
||||
rsold = rsnew
|
||||
CALL pw_release(auxpot_Ad_rspace)
|
||||
CALL auxpot_Ad_rspace%release()
|
||||
END DO
|
||||
|
||||
! print iteration info
|
||||
|
|
@ -314,7 +312,7 @@ CONTAINS
|
|||
qs_env%calc_image_preconditioner = .TRUE.
|
||||
END IF
|
||||
|
||||
CALL pw_release(v_metal_rspace_guess)
|
||||
CALL v_metal_rspace_guess%release()
|
||||
DEALLOCATE (pot_const)
|
||||
DEALLOCATE (vmetal_const)
|
||||
DEALLOCATE (r)
|
||||
|
|
@ -723,18 +721,15 @@ CONTAINS
|
|||
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
poisson_env=poisson_env)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_gb, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
vb_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
vb_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_gb, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(vb_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(vb_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
! calculate vb only once for one reference atom
|
||||
iatom_ref = 1 !
|
||||
|
|
@ -758,9 +753,9 @@ CONTAINS
|
|||
image_matrix(iatom + 1:natom, iatom) = int_res(iatom + 1:natom)
|
||||
END DO
|
||||
|
||||
CALL pw_release(vb_gspace)
|
||||
CALL pw_release(vb_rspace)
|
||||
CALL pw_release(rho_gb)
|
||||
CALL vb_gspace%release()
|
||||
CALL vb_rspace%release()
|
||||
CALL rho_gb%release()
|
||||
|
||||
DEALLOCATE (int_res)
|
||||
|
||||
|
|
@ -895,20 +890,17 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
poisson_env=poisson_env)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_metal, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_metal, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
v_metal_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_metal_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
v_metal_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_metal_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
CALL pw_zero(rho_metal)
|
||||
CALL calculate_rho_metal(rho_metal, coeff, total_rho_metal=total_rho_metal, &
|
||||
|
|
@ -930,8 +922,8 @@ CONTAINS
|
|||
CALL pw_zero(v_metal_rspace)
|
||||
CALL pw_transfer(v_metal_gspace, v_metal_rspace)
|
||||
CALL pw_scale(v_metal_rspace, v_metal_rspace%pw_grid%dvol)
|
||||
CALL pw_release(v_metal_gspace)
|
||||
CALL pw_release(rho_metal)
|
||||
CALL v_metal_gspace%release()
|
||||
CALL rho_metal%release()
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
|
|||
|
|
@ -28,8 +28,7 @@ MODULE qmmm_types_low
|
|||
particle_type
|
||||
USE pw_grid_types, ONLY: pw_grid_type
|
||||
USE pw_grids, ONLY: pw_grid_release
|
||||
USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_release,&
|
||||
pw_pool_type,&
|
||||
pw_pools_dealloc
|
||||
|
|
@ -540,7 +539,7 @@ CONTAINS
|
|||
DEALLOCATE (Per_Potentials(I)%Pot%mm_atom_index)
|
||||
END IF
|
||||
IF (ASSOCIATED(Per_Potentials(I)%Pot%TabLR)) THEN
|
||||
CALL pw_pool_give_back_pw(Per_Potentials(I)%Pot%pw_pool, Per_Potentials(I)%Pot%TabLR)
|
||||
CALL Per_Potentials(I)%Pot%pw_pool%give_back_pw(Per_Potentials(I)%Pot%TabLR)
|
||||
DEALLOCATE (Per_Potentials(I)%Pot%TabLR)
|
||||
END IF
|
||||
IF (ASSOCIATED(Per_Potentials(I)%Pot%pw_pool)) THEN
|
||||
|
|
|
|||
|
|
@ -39,8 +39,7 @@ MODULE qs_2nd_kernel_ao
|
|||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_methods, ONLY: pw_scale
|
||||
USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
USE qs_environment_types, ONLY: get_qs_env,&
|
||||
qs_environment_type
|
||||
|
|
@ -358,7 +357,7 @@ CONTAINS
|
|||
DEALLOCATE (work_hmat%matrix)
|
||||
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_xc)
|
||||
|
||||
|
|
|
|||
|
|
@ -94,14 +94,12 @@ MODULE qs_active_space_methods
|
|||
pw_poisson_analytic, &
|
||||
pw_poisson_periodic, &
|
||||
pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw, &
|
||||
pw_pool_give_back_pw, &
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: &
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D, &
|
||||
REALDATA3D, &
|
||||
REALSPACE, &
|
||||
RECIPROCALSPACE, &
|
||||
pw_release, &
|
||||
pw_type
|
||||
USE qcschema, ONLY: qcschema_env_create, &
|
||||
qcschema_env_release, &
|
||||
|
|
@ -1407,8 +1405,8 @@ CONTAINS
|
|||
! Copy the active space of the MOs into DBCSR matrices
|
||||
END IF
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wfn_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wfn_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, cell=cell, &
|
||||
particle_set=particle_set, atomic_kind_set=atomic_kind_set)
|
||||
|
||||
|
|
@ -1430,9 +1428,9 @@ CONTAINS
|
|||
CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
|
||||
DO i1 = 1, SIZE(orbitals, 1)
|
||||
iwfn = orbitals(i1, ispin)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wfn_a(iwfn, ispin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wfn_a(iwfn, ispin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL calculate_wavefunction(mo_coeff, iwfn, wfn_a(iwfn, ispin), rho_g, atomic_kind_set, &
|
||||
qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
|
||||
IF (print2 .AND. iw > 0) THEN
|
||||
|
|
@ -1443,26 +1441,26 @@ CONTAINS
|
|||
ELSE
|
||||
! Even if we do not store all WFNs, we still need containers for the functions to store
|
||||
ALLOCATE (wfn1, wfn2)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wfn1, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wfn2, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wfn1, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wfn2, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
IF (eri_env%method /= eri_method_gpw_ht) THEN
|
||||
ALLOCATE (wfn3, wfn4)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wfn3, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wfn4, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wfn3, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wfn4, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
END IF
|
||||
END IF
|
||||
|
||||
! get some of the grids ready
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, pot_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pot_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
! run the FFT once, to set up buffers and to take into account the memory
|
||||
CALL pw_zero(rho_r)
|
||||
|
|
@ -1649,24 +1647,24 @@ CONTAINS
|
|||
DO ispin = 1, nspins
|
||||
DO i1 = 1, SIZE(orbitals, 1)
|
||||
iwfn = orbitals(i1, ispin)
|
||||
CALL pw_release(wfn_a(iwfn, ispin))
|
||||
CALL wfn_a(iwfn, ispin)%release()
|
||||
END DO
|
||||
END DO
|
||||
DEALLOCATE (wfn_a)
|
||||
ELSE
|
||||
CALL pw_release(wfn1)
|
||||
CALL pw_release(wfn2)
|
||||
CALL wfn1%release()
|
||||
CALL wfn2%release()
|
||||
DEALLOCATE (wfn1, wfn2)
|
||||
IF (eri_env%method /= eri_method_gpw_ht) THEN
|
||||
CALL pw_release(wfn3)
|
||||
CALL pw_release(wfn4)
|
||||
CALL wfn3%release()
|
||||
CALL wfn4%release()
|
||||
DEALLOCATE (wfn3, wfn4)
|
||||
END IF
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wfn_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, pot_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(wfn_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(pot_g)
|
||||
CALL mp_para_env_release(para_env_sub)
|
||||
|
||||
IF (eri_env%method == eri_method_gpw_ht) THEN
|
||||
|
|
@ -1908,8 +1906,8 @@ CONTAINS
|
|||
CALL qs_subsys_get(subsys, particles=particles)
|
||||
!
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
!
|
||||
dft_section => section_vals_get_subs_vals(scf_input, "DFT")
|
||||
!
|
||||
|
|
@ -1971,8 +1969,8 @@ CONTAINS
|
|||
END DO
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_g)
|
||||
|
||||
END SUBROUTINE print_orbital_cubes
|
||||
|
||||
|
|
|
|||
|
|
@ -47,9 +47,7 @@ MODULE qs_cdft_methods
|
|||
pw_integrate_function,&
|
||||
pw_set,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE,&
|
||||
pw_type
|
||||
|
|
@ -756,19 +754,19 @@ CONTAINS
|
|||
! Setup pw
|
||||
CALL pw_zero(cdft_control%group(igroup)%weight)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control%group(igroup)%hw_rho_total_constraint, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control%group(igroup)%hw_rho_total_constraint, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_set(cdft_control%group(igroup)%hw_rho_total_constraint, 1.0_dp)
|
||||
|
||||
IF (igroup == 1) THEN
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control%group(igroup)%hw_rho_total, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control%group(igroup)%hw_rho_total, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_set(cdft_control%group(igroup)%hw_rho_total, 1.0_dp)
|
||||
|
||||
IF (hirshfeld_control%print_density) THEN
|
||||
DO iatom = 1, cdft_control%natoms
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control%group(igroup)%hw_rho_atomic(iatom), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control%group(igroup)%hw_rho_atomic(iatom), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_set(cdft_control%group(igroup)%hw_rho_atomic(iatom), 1.0_dp)
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -787,8 +785,8 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
DO iatom = 1, cdft_control%natoms
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control%group(igroup)%hw_rho_atomic_charge(iatom), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control%group(igroup)%hw_rho_atomic_charge(iatom), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_set(cdft_control%group(igroup)%hw_rho_atomic_charge(iatom), 1.0_dp)
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -923,16 +921,16 @@ CONTAINS
|
|||
|
||||
DO igroup = 1, SIZE(cdft_control%group)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%group(igroup)%hw_rho_total_constraint)
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%group(igroup)%hw_rho_total_constraint)
|
||||
|
||||
IF (.NOT. cdft_control%in_memory .AND. igroup == 1) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%group(1)%hw_rho_total)
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%group(1)%hw_rho_total)
|
||||
END IF
|
||||
|
||||
IF (hirshfeld_control%print_density .AND. igroup == 1) THEN
|
||||
DO i = 1, cdft_control%natoms
|
||||
CALL rs_grid_release(rs_single(i))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%group(igroup)%hw_rho_atomic(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%group(igroup)%hw_rho_atomic(i))
|
||||
END DO
|
||||
DEALLOCATE (rs_single)
|
||||
DEALLOCATE (cdft_control%group(igroup)%hw_rho_atomic)
|
||||
|
|
@ -941,7 +939,7 @@ CONTAINS
|
|||
IF (cdft_control%atomic_charges .AND. igroup == 1) THEN
|
||||
DO i = 1, cdft_control%natoms
|
||||
CALL rs_grid_release(rs_single_charge(i))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%group(igroup)%hw_rho_atomic_charge(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%group(igroup)%hw_rho_atomic_charge(i))
|
||||
END DO
|
||||
DEALLOCATE (rs_single_charge)
|
||||
DEALLOCATE (compute_charge)
|
||||
|
|
@ -975,8 +973,8 @@ CONTAINS
|
|||
ALLOCATE (rs_single_dr(num_species))
|
||||
|
||||
DO i = 1, num_species
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, pw_single_dr(i), use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw_single_dr(i), use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(pw_single_dr(i))
|
||||
END DO
|
||||
|
||||
|
|
@ -1063,7 +1061,7 @@ CONTAINS
|
|||
DO iatom = 1, num_species
|
||||
atom_a = atom_list(iatom)
|
||||
cdft_control%group(igroup)%gradients_x(atom_a, :, :, :) = pw_single_dr(iatom)%cr3d(:, :, :)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, pw_single_dr(iatom))
|
||||
CALL auxbas_pw_pool%give_back_pw(pw_single_dr(iatom))
|
||||
END DO
|
||||
|
||||
DEALLOCATE (rs_single_dr)
|
||||
|
|
@ -1127,7 +1125,7 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
IF (igroup == 1) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%group(1)%hw_rho_total)
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%group(1)%hw_rho_total)
|
||||
END IF
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -1668,33 +1666,33 @@ CONTAINS
|
|||
CALL get_qs_env(qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
! Total density (rho_alpha + rho_beta)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control%fragments(1, 1), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control%fragments(1, 1), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL cp_cube_to_pw(cdft_control%fragments(1, 1), &
|
||||
cdft_control%fragment_a_fname, 1.0_dp)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control%fragments(1, 2), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control%fragments(1, 2), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL cp_cube_to_pw(cdft_control%fragments(1, 2), &
|
||||
cdft_control%fragment_b_fname, 1.0_dp)
|
||||
! Spin difference density (rho_alpha - rho_beta) if needed
|
||||
IF (needs_spin_density) THEN
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control%fragments(2, 1), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control%fragments(2, 1), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL cp_cube_to_pw(cdft_control%fragments(2, 1), &
|
||||
cdft_control%fragment_a_spin_fname, multiplier(1))
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control%fragments(2, 2), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control%fragments(2, 2), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL cp_cube_to_pw(cdft_control%fragments(2, 2), &
|
||||
cdft_control%fragment_b_spin_fname, multiplier(2))
|
||||
END IF
|
||||
! Sum up fragments
|
||||
DO i = 1, nfrag_spins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_frag(i), use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_frag(i), use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_copy(cdft_control%fragments(i, 1), rho_frag(i))
|
||||
CALL pw_axpy(cdft_control%fragments(i, 2), rho_frag(i), 1.0_dp)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%fragments(i, 1))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%fragments(i, 2))
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%fragments(i, 1))
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%fragments(i, 2))
|
||||
END DO
|
||||
DEALLOCATE (cdft_control%fragments)
|
||||
! Check that the number of electrons is consistent
|
||||
|
|
@ -1735,7 +1733,7 @@ CONTAINS
|
|||
CALL para_env%sum(cdft_control%charges_fragment)
|
||||
END IF
|
||||
DO i = 1, nfrag_spins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_frag(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_frag(i))
|
||||
END DO
|
||||
DEALLOCATE (rho_frag)
|
||||
cdft_control%fragments_integrated = .TRUE.
|
||||
|
|
|
|||
|
|
@ -55,8 +55,7 @@ MODULE qs_cdft_utils
|
|||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_methods, ONLY: pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE
|
||||
USE qs_cdft_types, ONLY: becke_constraint_type,&
|
||||
|
|
@ -391,8 +390,8 @@ CONTAINS
|
|||
DEALLOCATE (cores)
|
||||
END DO
|
||||
DEALLOCATE (pab)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, becke_control%cavity, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(becke_control%cavity, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL transfer_rs2pw(rs_cavity, becke_control%cavity)
|
||||
! Grid points where the Gaussian density falls below eps_cavity are ignored
|
||||
! We can calculate the smallest/largest values along z-direction outside
|
||||
|
|
|
|||
|
|
@ -80,9 +80,7 @@ MODULE qs_collocate_density
|
|||
pw_integrate_function,&
|
||||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type,&
|
||||
pw_pools_create_pws,&
|
||||
pw_pools_give_back_pws
|
||||
|
|
@ -892,8 +890,8 @@ CONTAINS
|
|||
END IF
|
||||
DEALLOCATE (pab)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL transfer_rs2pw(rs_rho, rhoc_r)
|
||||
|
||||
|
|
@ -901,7 +899,7 @@ CONTAINS
|
|||
|
||||
CALL pw_transfer(rhoc_r, rho_core)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhoc_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(rhoc_r)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1027,14 +1025,14 @@ CONTAINS
|
|||
END IF
|
||||
DEALLOCATE (pab)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL transfer_rs2pw(rs_rho, rhoc_r)
|
||||
|
||||
CALL pw_transfer(rhoc_r, drho_core)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhoc_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(rhoc_r)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1116,14 +1114,14 @@ CONTAINS
|
|||
|
||||
DEALLOCATE (pab)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL transfer_rs2pw(rs_rho, rhoc_r)
|
||||
|
||||
CALL pw_transfer(rhoc_r, rho_gb)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhoc_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(rhoc_r)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1221,8 +1219,8 @@ CONTAINS
|
|||
|
||||
DEALLOCATE (pab, cores)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL transfer_rs2pw(rs_rho, rhoc_r)
|
||||
|
||||
|
|
@ -1231,7 +1229,7 @@ CONTAINS
|
|||
total_rho_metal = pw_integrate_function(rhoc_r, isign=-1)
|
||||
|
||||
CALL pw_transfer(rhoc_r, rho_metal)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhoc_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(rhoc_r)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1315,14 +1313,14 @@ CONTAINS
|
|||
|
||||
DEALLOCATE (pab)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL transfer_rs2pw(rs_rho, rhoc_r)
|
||||
|
||||
CALL pw_transfer(rhoc_r, rho_gb)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhoc_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(rhoc_r)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1420,13 +1418,13 @@ CONTAINS
|
|||
|
||||
DEALLOCATE (pab, cores)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhoc_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL transfer_rs2pw(rs_rho, rhoc_r)
|
||||
|
||||
CALL pw_transfer(rhoc_r, rho_resp)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhoc_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(rhoc_r)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
|
|||
100
src/qs_dcdr_ao.F
100
src/qs_dcdr_ao.F
|
|
@ -47,9 +47,7 @@ MODULE qs_dcdr_ao
|
|||
pw_zero
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
|
|
@ -241,17 +239,17 @@ CONTAINS
|
|||
! Done with deriv_set and rho_set
|
||||
|
||||
ALLOCATE (v_rspace_new(dcdr_env%nspins))
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
! Calculate the Hartree potential on the total density
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho1_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho1_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL qs_rho_get(perturbed_density, rho_g=rho1_g, rho_r=rho1_r, tau_r=tau1_r)
|
||||
CALL pw_copy(rho1_g(1), rho1_tot_gspace)
|
||||
|
|
@ -264,7 +262,7 @@ CONTAINS
|
|||
v_hartree_gspace)
|
||||
CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho1_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho1_tot_gspace)
|
||||
|
||||
! Calculate the second derivative of the exchange-correlation potential
|
||||
CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, deriv_set, rho_set, &
|
||||
|
|
@ -298,10 +296,10 @@ CONTAINS
|
|||
calculate_forces=.FALSE.)
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
|
||||
DO ispin = 1, dcdr_env%nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace_new(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_rspace_new)
|
||||
|
||||
|
|
@ -313,7 +311,7 @@ CONTAINS
|
|||
compute_tau=.TRUE., &
|
||||
calculate_forces=.FALSE.)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_tau(1))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc_tau(1))
|
||||
DEALLOCATE (v_xc_tau)
|
||||
END IF
|
||||
|
||||
|
|
@ -366,17 +364,15 @@ CONTAINS
|
|||
pw_pools=pw_pools)
|
||||
|
||||
! Create the Hartree potential grids in real and reciprocal space.
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
v_hartree_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
! Create the grid for the derivative of the core potential
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_g, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_g, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
DO beta = 1, 3
|
||||
CALL pw_zero(v_hartree_gspace)
|
||||
|
|
@ -398,9 +394,9 @@ CONTAINS
|
|||
calculate_forces=.FALSE.)
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, drho_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(drho_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE d_core_charge_density_dR
|
||||
|
|
@ -538,23 +534,23 @@ CONTAINS
|
|||
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
pw_pools=pw_pools, poisson_env=poisson_env)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
DO ispin = 1, dcdr_env%nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_g(ispin), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_g(ispin), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_g_total, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_r_total, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_g_total, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_r_total, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
DO idir = 1, 3
|
||||
CALL pw_zero(v_hartree_gspace)
|
||||
|
|
@ -608,19 +604,19 @@ CONTAINS
|
|||
calculate_forces=.FALSE.)
|
||||
|
||||
! v_xc gets allocated again in xc_calc_2nd_deriv
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc(ispin))
|
||||
END DO ! ispin
|
||||
DEALLOCATE (v_xc)
|
||||
END DO ! idir
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, drho_g_total)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, drho_r_total)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(drho_g_total)
|
||||
CALL auxbas_pw_pool%give_back_pw(drho_r_total)
|
||||
|
||||
DO ispin = 1, dcdr_env%nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, drho_g(ispin))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, drho_r(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(drho_g(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(drho_r(ispin))
|
||||
END DO
|
||||
|
||||
DEALLOCATE (drho_g)
|
||||
|
|
@ -691,7 +687,7 @@ CONTAINS
|
|||
qs_env=qs_env, &
|
||||
lambda=dcdr_env%lambda)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hxc_r(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hxc_r(ispin))
|
||||
END DO
|
||||
|
||||
DEALLOCATE (v_hxc_r)
|
||||
|
|
|
|||
|
|
@ -36,9 +36,7 @@ MODULE qs_dispersion_nonloc
|
|||
USE pw_methods, ONLY: pw_axpy,&
|
||||
pw_derive,&
|
||||
pw_transfer
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -217,14 +215,14 @@ CONTAINS
|
|||
const = 1.0_dp/(3.0_dp*SQRT(pi)*b_value**1.5_dp)/(pi**0.75_dp)
|
||||
|
||||
! temporary arrays for FFT
|
||||
CALL pw_pool_create_pw(pw_pool, tmp_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, tmp_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(tmp_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool%create_pw(tmp_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
! get density derivatives
|
||||
ALLOCATE (drho_r(3, nspin))
|
||||
DO ispin = 1, nspin
|
||||
DO idir = 1, 3
|
||||
CALL pw_pool_create_pw(pw_pool, drho_r(idir, ispin), &
|
||||
CALL pw_pool%create_pw(drho_r(idir, ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_transfer(rho_g(ispin), tmp_g)
|
||||
CALL pw_derive(tmp_g, nd(:, idir))
|
||||
|
|
@ -394,7 +392,7 @@ CONTAINS
|
|||
END DO
|
||||
END DO
|
||||
!$OMP END PARALLEL DO
|
||||
CALL pw_pool_create_pw(pw_pool, thetas_g(i), use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool%create_pw(thetas_g(i), use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_transfer(tmp_r, thetas_g(i))
|
||||
END DO
|
||||
grid => thetas_g(1)%pw_grid
|
||||
|
|
@ -475,7 +473,7 @@ CONTAINS
|
|||
potential(:) = (0.5_dp*potential(:) + beta)*dispersion_env%scale_rvv10
|
||||
hpot(:) = 0.5_dp*dispersion_env%scale_rvv10*hpot(:)
|
||||
END SELECT
|
||||
CALL pw_pool_create_pw(pw_pool, vxc_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool%create_pw(vxc_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
DO i = 1, 3
|
||||
lo(i) = LBOUND(vxc_r%cr3d, i)
|
||||
hi(i) = UBOUND(vxc_r%cr3d, i)
|
||||
|
|
@ -530,31 +528,31 @@ CONTAINS
|
|||
CALL pw_axpy(tmp_r, vxc_r, -1._dp)
|
||||
END DO
|
||||
CALL pw_transfer(vxc_r, tmp_g)
|
||||
CALL pw_pool_give_back_pw(pw_pool, vxc_r)
|
||||
CALL pw_pool_create_pw(xc_pw_pool, vxc_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(xc_pw_pool, vxc_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool%give_back_pw(vxc_r)
|
||||
CALL xc_pw_pool%create_pw(vxc_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL xc_pw_pool%create_pw(vxc_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_transfer(tmp_g, vxc_g)
|
||||
CALL pw_transfer(vxc_g, vxc_r)
|
||||
DO ispin = 1, nspin
|
||||
CALL pw_axpy(vxc_r, vxc_rho(ispin), 1._dp)
|
||||
END DO
|
||||
CALL pw_pool_give_back_pw(xc_pw_pool, vxc_r)
|
||||
CALL pw_pool_give_back_pw(xc_pw_pool, vxc_g)
|
||||
CALL xc_pw_pool%give_back_pw(vxc_r)
|
||||
CALL xc_pw_pool%give_back_pw(vxc_g)
|
||||
DEALLOCATE (q0, dq0_drho, dq0_dgradrho)
|
||||
END IF
|
||||
|
||||
DEALLOCATE (thetas)
|
||||
|
||||
DO i = 1, dispersion_env%nqs
|
||||
CALL pw_pool_give_back_pw(pw_pool, thetas_g(i))
|
||||
CALL pw_pool%give_back_pw(thetas_g(i))
|
||||
END DO
|
||||
DO ispin = 1, nspin
|
||||
DO idir = 1, 3
|
||||
CALL pw_pool_give_back_pw(pw_pool, drho_r(idir, ispin))
|
||||
CALL pw_pool%give_back_pw(drho_r(idir, ispin))
|
||||
END DO
|
||||
END DO
|
||||
CALL pw_pool_give_back_pw(pw_pool, tmp_r)
|
||||
CALL pw_pool_give_back_pw(pw_pool, tmp_g)
|
||||
CALL pw_pool%give_back_pw(tmp_r)
|
||||
CALL pw_pool%give_back_pw(tmp_g)
|
||||
|
||||
DEALLOCATE (rho, drho, drho_r, thetas_g)
|
||||
|
||||
|
|
|
|||
|
|
@ -46,9 +46,7 @@ MODULE qs_electric_field_gradient
|
|||
pw_transfer
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_spline_utils, ONLY: &
|
||||
Eval_Interp_Spl3_pbc, Eval_d_Interp_Spl3_pbc, find_coeffs, pw_spline_do_precond, &
|
||||
pw_spline_precond_create, pw_spline_precond_release, pw_spline_precond_set_kind, &
|
||||
|
|
@ -159,11 +157,11 @@ CONTAINS
|
|||
ELSEIF (ecut == -1._dp .AND. sigma == -1._dp) THEN
|
||||
smoothing = .TRUE.
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, dvr2rs, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dvr2rs, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
ecut = 2._dp*dvr2rs%pw_grid%cutoff*0.875_dp
|
||||
sigma = 2._dp*dvr2rs%pw_grid%cutoff*0.125_dp
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dvr2rs)
|
||||
CALL auxbas_pw_pool%give_back_pw(dvr2rs)
|
||||
ELSE
|
||||
smoothing = .TRUE.
|
||||
END IF
|
||||
|
|
@ -213,15 +211,15 @@ CONTAINS
|
|||
IF (gapw) CALL prepare_gapw_den(qs_env, do_rho0=.TRUE.)
|
||||
|
||||
!calculate electrostatic potential
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
|
||||
|
||||
CALL pw_poisson_solve(poisson_env, rho_tot_gspace, ehartree, &
|
||||
v_hartree_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
|
||||
|
||||
! smoothing of potential
|
||||
IF (smoothing) CALL pw_smoothing(v_hartree_gspace, ecut, sigma)
|
||||
|
|
@ -229,15 +227,15 @@ CONTAINS
|
|||
DO i = 1, 3
|
||||
DO j = 1, i
|
||||
ij = (i*(i - 1))/2 + j
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, dvr2(ij), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dvr2(ij), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_dr2(v_hartree_gspace, dvr2(ij), i, j)
|
||||
END DO
|
||||
END DO
|
||||
|
||||
IF (.NOT. efg_interpolation) THEN
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, structure_factor, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(structure_factor, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
ELSE
|
||||
|
||||
interp_section => section_vals_get_subs_vals(dft_section, &
|
||||
|
|
@ -249,11 +247,11 @@ CONTAINS
|
|||
CALL section_vals_val_get(interp_section, "eps_r", r_val=eps_r)
|
||||
CALL section_vals_val_get(interp_section, "eps_x", r_val=eps_x)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, dvr2rs, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dvr2rs, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
DO i = 1, 6
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, dvspl(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dvspl(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_transfer(dvr2(i), dvr2rs)
|
||||
! calculate spline coefficients
|
||||
CALL pw_spline_precond_create(precond, precond_kind=aint_precond, &
|
||||
|
|
@ -265,9 +263,9 @@ CONTAINS
|
|||
eps_r=eps_r, eps_x=eps_x, max_iter=max_iter)
|
||||
CPASSERT(success)
|
||||
CALL pw_spline_precond_release(precond)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dvr2(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(dvr2(i))
|
||||
END DO
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dvr2rs)
|
||||
CALL auxbas_pw_pool%give_back_pw(dvr2rs)
|
||||
END IF
|
||||
|
||||
nkind = SIZE(qs_kind_set)
|
||||
|
|
@ -376,15 +374,15 @@ CONTAINS
|
|||
END IF
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
IF (.NOT. efg_interpolation) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, structure_factor)
|
||||
CALL auxbas_pw_pool%give_back_pw(structure_factor)
|
||||
DO i = 1, 6
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dvr2(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(dvr2(i))
|
||||
END DO
|
||||
ELSE
|
||||
DO i = 1, 6
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dvspl(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(dvspl(i))
|
||||
END DO
|
||||
END IF
|
||||
|
||||
|
|
|
|||
|
|
@ -20,9 +20,7 @@ MODULE qs_elf_methods
|
|||
USE pw_methods, ONLY: pw_derive,&
|
||||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
|
|
@ -111,17 +109,17 @@ CONTAINS
|
|||
! We will not have further use for it, so we will need only one
|
||||
IF (.NOT. tau_r_valid) THEN
|
||||
ALLOCATE (tau_r)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tau_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tau_r, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END IF
|
||||
IF (.NOT. tau_r_valid .OR. .NOT. drho_r_valid) THEN
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tmp_g, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tmp_g, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
END IF
|
||||
IF (.NOT. drho_r_valid) THEN
|
||||
DO idir = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_r(idir), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_r(idir), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
END IF
|
||||
|
||||
|
|
@ -186,15 +184,15 @@ CONTAINS
|
|||
|
||||
IF (.NOT. drho_r_valid) THEN
|
||||
DO idir = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, drho_r(idir))
|
||||
CALL auxbas_pw_pool%give_back_pw(drho_r(idir))
|
||||
END DO
|
||||
END IF
|
||||
IF (.NOT. tau_r_valid) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, tau_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(tau_r)
|
||||
DEALLOCATE (tau_r)
|
||||
END IF
|
||||
IF (.NOT. tau_r_valid .OR. .NOT. drho_r_valid) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, tmp_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(tmp_g)
|
||||
END IF
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
|
|||
|
|
@ -38,9 +38,7 @@ MODULE qs_energy_utils
|
|||
pw_env_type
|
||||
USE pw_methods, ONLY: pw_axpy,&
|
||||
pw_scale
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE,&
|
||||
pw_type
|
||||
|
|
@ -317,18 +315,18 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, xc_den, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(xc_den, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
ALLOCATE (vxc(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, vxc(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(vxc(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
IF (needs%tau .OR. needs%tau_spin) THEN
|
||||
ALLOCATE (vtau(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, vtau(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(vtau(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
END IF
|
||||
|
||||
|
|
@ -393,13 +391,13 @@ CONTAINS
|
|||
END DO
|
||||
DEALLOCATE (xcmat)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, xc_den)
|
||||
CALL auxbas_pw_pool%give_back_pw(xc_den)
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc(ispin))
|
||||
END DO
|
||||
IF (needs%tau .OR. needs%tau_spin) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vtau(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vtau(ispin))
|
||||
END DO
|
||||
END IF
|
||||
|
||||
|
|
|
|||
|
|
@ -47,9 +47,7 @@ MODULE qs_energy_window
|
|||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_methods, ONLY: pw_integrate_function
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -160,8 +158,8 @@ CONTAINS
|
|||
CALL cp_fm_create(S_minus_half_fm, ao_ao_fmstruct)
|
||||
CALL cp_fm_create(eigenvectors, ao_ao_fmstruct)
|
||||
CALL cp_fm_create(eigenvectors_nonorth, ao_ao_fmstruct)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
!calculate S_minus_half
|
||||
CALL matrix_sqrt_Newton_Schulz(S_half, S_minus_half, matrix_s(1)%matrix, filter_eps, &
|
||||
|
|
@ -317,8 +315,8 @@ CONTAINS
|
|||
CALL cp_fm_release(P_window_fm)
|
||||
CALL cp_fm_release(eigenvectors_nonorth)
|
||||
CALL cp_fm_release(S_minus_half_fm)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_g)
|
||||
DEALLOCATE (eigenvalues)
|
||||
DEALLOCATE (STRIDE)
|
||||
|
||||
|
|
|
|||
|
|
@ -36,13 +36,11 @@ MODULE qs_environment_methods
|
|||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_release,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qs_charges_types, ONLY: qs_charges_create,&
|
||||
qs_charges_type
|
||||
|
|
@ -241,14 +239,14 @@ CONTAINS
|
|||
CPASSERT(ASSOCIATED(new_pw_env))
|
||||
IF (dft_control%qs_control%gapw) THEN
|
||||
IF (ASSOCIATED(rho_core)) THEN
|
||||
CALL pw_release(rho_core)
|
||||
CALL rho_core%release()
|
||||
DEALLOCATE (rho_core)
|
||||
END IF
|
||||
IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
|
||||
ALLOCATE (rho_core)
|
||||
CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_core, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_core, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL set_ks_env(ks_env, rho_core=rho_core)
|
||||
END IF
|
||||
CALL get_qs_env(qs_env=qs_env, rho0_mpole=rho0_mpole)
|
||||
|
|
@ -274,13 +272,13 @@ CONTAINS
|
|||
END IF
|
||||
ELSE
|
||||
IF (ASSOCIATED(rho_core)) THEN
|
||||
CALL pw_release(rho_core)
|
||||
CALL rho_core%release()
|
||||
DEALLOCATE (rho_core)
|
||||
END IF
|
||||
ALLOCATE (rho_core)
|
||||
CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_core, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_core, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL set_ks_env(ks_env, rho_core=rho_core)
|
||||
END IF
|
||||
|
||||
|
|
@ -289,12 +287,12 @@ CONTAINS
|
|||
NULLIFY (vppl)
|
||||
CALL get_qs_env(qs_env, pw_env=new_pw_env, vppl=vppl)
|
||||
IF (ASSOCIATED(vppl)) THEN
|
||||
CALL pw_release(vppl)
|
||||
CALL vppl%release()
|
||||
ELSE
|
||||
ALLOCATE (vppl)
|
||||
END IF
|
||||
CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, vppl, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(vppl, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL set_ks_env(ks_env, vppl=vppl)
|
||||
END IF
|
||||
|
||||
|
|
@ -306,23 +304,23 @@ CONTAINS
|
|||
NULLIFY (rho_nlcc)
|
||||
CALL get_qs_env(qs_env, pw_env=new_pw_env, rho_nlcc=rho_nlcc)
|
||||
IF (ASSOCIATED(rho_nlcc)) THEN
|
||||
CALL pw_release(rho_nlcc)
|
||||
CALL rho_nlcc%release()
|
||||
ELSE
|
||||
ALLOCATE (rho_nlcc)
|
||||
END IF
|
||||
CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_nlcc, REALDATA3D, REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_nlcc, REALDATA3D, REALSPACE)
|
||||
CALL set_ks_env(ks_env, rho_nlcc=rho_nlcc)
|
||||
! the g-space version
|
||||
NULLIFY (rho_nlcc_g)
|
||||
CALL get_qs_env(qs_env, pw_env=new_pw_env, rho_nlcc_g=rho_nlcc_g)
|
||||
IF (ASSOCIATED(rho_nlcc_g)) THEN
|
||||
CALL pw_release(rho_nlcc_g)
|
||||
CALL rho_nlcc_g%release()
|
||||
ELSE
|
||||
ALLOCATE (rho_nlcc_g)
|
||||
END IF
|
||||
CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_nlcc_g, COMPLEXDATA1D, RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_nlcc_g, COMPLEXDATA1D, RECIPROCALSPACE)
|
||||
CALL set_ks_env(ks_env, rho_nlcc_g=rho_nlcc_g)
|
||||
END IF
|
||||
|
||||
|
|
@ -331,12 +329,12 @@ CONTAINS
|
|||
NULLIFY (vee)
|
||||
CALL get_qs_env(qs_env, pw_env=new_pw_env, vee=vee)
|
||||
IF (ASSOCIATED(vee)) THEN
|
||||
CALL pw_release(vee)
|
||||
CALL vee%release()
|
||||
DEALLOCATE (vee)
|
||||
END IF
|
||||
ALLOCATE (vee)
|
||||
CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, vee, REALDATA3D, REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(vee, REALDATA3D, REALSPACE)
|
||||
CALL set_ks_env(ks_env, vee=vee)
|
||||
dft_control%eval_external_potential = .TRUE.
|
||||
END IF
|
||||
|
|
@ -346,12 +344,12 @@ CONTAINS
|
|||
NULLIFY (external_vxc)
|
||||
CALL get_qs_env(qs_env, pw_env=new_pw_env, external_vxc=external_vxc)
|
||||
IF (ASSOCIATED(external_vxc)) THEN
|
||||
CALL pw_release(external_vxc)
|
||||
CALL external_vxc%release()
|
||||
ELSE
|
||||
ALLOCATE (external_vxc)
|
||||
END IF
|
||||
CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, external_vxc, REALDATA3D, REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(external_vxc, REALDATA3D, REALSPACE)
|
||||
CALL set_qs_env(qs_env, external_vxc=external_vxc)
|
||||
dft_control%read_external_vxc = .TRUE.
|
||||
END IF
|
||||
|
|
@ -361,37 +359,37 @@ CONTAINS
|
|||
NULLIFY (embed_pot)
|
||||
CALL get_qs_env(qs_env, pw_env=new_pw_env, embed_pot=embed_pot)
|
||||
IF (ASSOCIATED(embed_pot)) THEN
|
||||
CALL pw_release(embed_pot)
|
||||
CALL embed_pot%release()
|
||||
ELSE
|
||||
ALLOCATE (embed_pot)
|
||||
END IF
|
||||
CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, embed_pot, REALDATA3D, REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(embed_pot, REALDATA3D, REALSPACE)
|
||||
CALL set_qs_env(qs_env, embed_pot=embed_pot)
|
||||
|
||||
NULLIFY (spin_embed_pot)
|
||||
CALL get_qs_env(qs_env, pw_env=new_pw_env, spin_embed_pot=spin_embed_pot)
|
||||
IF (ASSOCIATED(spin_embed_pot)) THEN
|
||||
CALL pw_release(spin_embed_pot)
|
||||
CALL spin_embed_pot%release()
|
||||
DEALLOCATE (spin_embed_pot)
|
||||
ELSE
|
||||
ALLOCATE (spin_embed_pot)
|
||||
END IF
|
||||
CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, spin_embed_pot, REALDATA3D, REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(spin_embed_pot, REALDATA3D, REALSPACE)
|
||||
CALL set_qs_env(qs_env, spin_embed_pot=spin_embed_pot)
|
||||
END IF
|
||||
|
||||
CALL get_ks_env(ks_env, v_hartree_rspace=v_hartree_rspace)
|
||||
IF (ASSOCIATED(v_hartree_rspace)) THEN
|
||||
CALL pw_release(v_hartree_rspace)
|
||||
CALL v_hartree_rspace%release()
|
||||
DEALLOCATE (v_hartree_rspace)
|
||||
END IF
|
||||
CALL get_qs_env(qs_env, pw_env=new_pw_env)
|
||||
CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
ALLOCATE (v_hartree_rspace)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_rspace, &
|
||||
REALDATA3D, REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_rspace, &
|
||||
REALDATA3D, REALSPACE)
|
||||
CALL set_ks_env(ks_env, v_hartree_rspace=v_hartree_rspace)
|
||||
END IF
|
||||
|
||||
|
|
|
|||
|
|
@ -83,8 +83,7 @@ MODULE qs_environment_types
|
|||
USE post_scf_bandstructure_types, ONLY: bs_env_release,&
|
||||
post_scf_bandstructure_type
|
||||
USE pw_env_types, ONLY: pw_env_type
|
||||
USE pw_types, ONLY: pw_release,&
|
||||
pw_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
USE qmmm_types_low, ONLY: qmmm_env_qm_type
|
||||
USE qs_active_space_types, ONLY: active_space_type,&
|
||||
release_active_space_type
|
||||
|
|
@ -1463,11 +1462,11 @@ CONTAINS
|
|||
DEALLOCATE (qs_env%rho_external)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%external_vxc)) THEN
|
||||
CALL pw_release(qs_env%external_vxc)
|
||||
CALL qs_env%external_vxc%release()
|
||||
DEALLOCATE (qs_env%external_vxc)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%mask)) THEN
|
||||
CALL pw_release(qs_env%mask)
|
||||
CALL qs_env%mask%release()
|
||||
DEALLOCATE (qs_env%mask)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%active_space)) THEN
|
||||
|
|
@ -1475,10 +1474,10 @@ CONTAINS
|
|||
END IF
|
||||
! Embedding potentials if provided as input
|
||||
IF (qs_env%given_embed_pot) THEN
|
||||
CALL pw_release(qs_env%embed_pot)
|
||||
CALL qs_env%embed_pot%release()
|
||||
DEALLOCATE (qs_env%embed_pot)
|
||||
IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
|
||||
CALL pw_release(qs_env%spin_embed_pot)
|
||||
CALL qs_env%spin_embed_pot%release()
|
||||
DEALLOCATE (qs_env%spin_embed_pot)
|
||||
END IF
|
||||
END IF
|
||||
|
|
@ -1685,11 +1684,11 @@ CONTAINS
|
|||
DEALLOCATE (qs_env%rho_external)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%external_vxc)) THEN
|
||||
CALL pw_release(qs_env%external_vxc)
|
||||
CALL qs_env%external_vxc%release()
|
||||
DEALLOCATE (qs_env%external_vxc)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%mask)) THEN
|
||||
CALL pw_release(qs_env%mask)
|
||||
CALL qs_env%mask%release()
|
||||
DEALLOCATE (qs_env%mask)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%active_space)) THEN
|
||||
|
|
@ -1697,10 +1696,10 @@ CONTAINS
|
|||
END IF
|
||||
! Embedding potentials if provided as input
|
||||
IF (qs_env%given_embed_pot) THEN
|
||||
CALL pw_release(qs_env%embed_pot)
|
||||
CALL qs_env%embed_pot%release()
|
||||
DEALLOCATE (qs_env%embed_pot)
|
||||
IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
|
||||
CALL pw_release(qs_env%spin_embed_pot)
|
||||
CALL qs_env%spin_embed_pot%release()
|
||||
DEALLOCATE (qs_env%spin_embed_pot)
|
||||
END IF
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -42,9 +42,7 @@ MODULE qs_epr_hyp
|
|||
USE pw_methods, ONLY: pw_axpy,&
|
||||
pw_dr2_gg,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_type
|
||||
|
|
@ -284,10 +282,9 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env=pw_env, &
|
||||
auxbas_pw_pool=auxbas_pw_pool)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rhototspin_elec_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rhototspin_elec_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(rhototspin_elec_gspace)
|
||||
|
||||
pw_grid => rhototspin_elec_gspace%pw_grid
|
||||
|
|
@ -298,10 +295,9 @@ CONTAINS
|
|||
CALL pw_axpy(rho_g(1), rhototspin_elec_gspace)
|
||||
CALL pw_axpy(rho_g(2), rhototspin_elec_gspace, alpha=-1._dp)
|
||||
! grid to assemble anisotropic hyperfine terms
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
hypaniso_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(hypaniso_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
DO idir1 = 1, 3
|
||||
DO idir2 = idir1, 3 ! tensor symmetry
|
||||
|
|
@ -323,8 +319,8 @@ CONTAINS
|
|||
END DO ! idir2
|
||||
END DO ! idir1
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhototspin_elec_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, hypaniso_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rhototspin_elec_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(hypaniso_gspace)
|
||||
|
||||
! Multiply hyperfine matrices with constant*gyromagnetic ratio's
|
||||
! to have it in units of Mhz.
|
||||
|
|
|
|||
34
src/qs_fxc.F
34
src/qs_fxc.F
|
|
@ -35,9 +35,7 @@ MODULE qs_fxc
|
|||
USE pw_methods, ONLY: pw_axpy,&
|
||||
pw_scale,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE,&
|
||||
pw_type
|
||||
|
|
@ -222,8 +220,8 @@ CONTAINS
|
|||
IF (.NOT. ASSOCIATED(fxc_rho)) THEN
|
||||
ALLOCATE (fxc_rho(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, fxc_rho(ispin), &
|
||||
in_space=REALSPACE, use_data=REALDATA3D)
|
||||
CALL auxbas_pw_pool%create_pw(fxc_rho(ispin), &
|
||||
in_space=REALSPACE, use_data=REALDATA3D)
|
||||
CALL pw_zero(fxc_rho(ispin))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -231,15 +229,15 @@ CONTAINS
|
|||
CALL pw_axpy(vxc00(ispin), fxc_rho(ispin), ak(istep))
|
||||
END DO
|
||||
DO ispin = 1, SIZE(vxc00)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc00(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
|
||||
END DO
|
||||
DEALLOCATE (vxc00)
|
||||
IF (ASSOCIATED(v_tau_rspace)) THEN
|
||||
IF (.NOT. ASSOCIATED(fxc_tau)) THEN
|
||||
ALLOCATE (fxc_tau(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, fxc_tau(ispin), &
|
||||
in_space=REALSPACE, use_data=REALDATA3D)
|
||||
CALL auxbas_pw_pool%create_pw(fxc_tau(ispin), &
|
||||
in_space=REALSPACE, use_data=REALDATA3D)
|
||||
CALL pw_zero(fxc_tau(ispin))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -247,7 +245,7 @@ CONTAINS
|
|||
CALL pw_axpy(v_tau_rspace(ispin), fxc_tau(ispin), ak(istep))
|
||||
END DO
|
||||
DO ispin = 1, SIZE(v_tau_rspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_tau_rspace)
|
||||
END IF
|
||||
|
|
@ -366,16 +364,16 @@ CONTAINS
|
|||
IF (.NOT. ASSOCIATED(fxc_rho)) THEN
|
||||
ALLOCATE (fxc_rho(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, fxc_rho(ispin), &
|
||||
in_space=REALSPACE, use_data=REALDATA3D)
|
||||
CALL auxbas_pw_pool%create_pw(fxc_rho(ispin), &
|
||||
in_space=REALSPACE, use_data=REALDATA3D)
|
||||
CALL pw_zero(fxc_rho(ispin))
|
||||
END DO
|
||||
END IF
|
||||
IF (.NOT. ASSOCIATED(gxc_rho)) THEN
|
||||
ALLOCATE (gxc_rho(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, gxc_rho(ispin), &
|
||||
in_space=REALSPACE, use_data=REALDATA3D)
|
||||
CALL auxbas_pw_pool%create_pw(gxc_rho(ispin), &
|
||||
in_space=REALSPACE, use_data=REALDATA3D)
|
||||
CALL pw_zero(gxc_rho(ispin))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -389,7 +387,7 @@ CONTAINS
|
|||
END IF
|
||||
END DO
|
||||
DO ispin = 1, SIZE(vxc00)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc00(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
|
||||
END DO
|
||||
DEALLOCATE (vxc00)
|
||||
|
||||
|
|
@ -428,25 +426,25 @@ CONTAINS
|
|||
|
||||
IF (ASSOCIATED(fxc_rho)) THEN
|
||||
DO ispin = 1, SIZE(fxc_rho)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, fxc_rho(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(fxc_rho(ispin))
|
||||
END DO
|
||||
DEALLOCATE (fxc_rho)
|
||||
END IF
|
||||
IF (ASSOCIATED(fxc_tau)) THEN
|
||||
DO ispin = 1, SIZE(fxc_tau)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, fxc_tau(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(fxc_tau(ispin))
|
||||
END DO
|
||||
DEALLOCATE (fxc_tau)
|
||||
END IF
|
||||
IF (ASSOCIATED(gxc_rho)) THEN
|
||||
DO ispin = 1, SIZE(gxc_rho)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, gxc_rho(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(gxc_rho(ispin))
|
||||
END DO
|
||||
DEALLOCATE (gxc_rho)
|
||||
END IF
|
||||
IF (ASSOCIATED(gxc_tau)) THEN
|
||||
DO ispin = 1, SIZE(gxc_tau)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, gxc_tau(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(gxc_tau(ispin))
|
||||
END DO
|
||||
DEALLOCATE (gxc_tau)
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -20,9 +20,7 @@ MODULE qs_gspace_mixing
|
|||
pw_scale,&
|
||||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_type
|
||||
|
|
@ -107,10 +105,9 @@ CONTAINS
|
|||
|
||||
IF (nspin == 2) THEN
|
||||
CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_tmp, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tmp, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(rho_tmp)
|
||||
CALL pw_copy(rho_g(1), rho_tmp)
|
||||
CALL pw_axpy(rho_g(2), rho_g(1), 1.0_dp)
|
||||
|
|
@ -144,7 +141,7 @@ CONTAINS
|
|||
CALL pw_scale(rho_g(1), 0.5_dp)
|
||||
CALL pw_axpy(rho_g(1), rho_g(2), -1.0_dp)
|
||||
CALL pw_scale(rho_g(2), -1.0_dp)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tmp)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tmp)
|
||||
END IF
|
||||
CALL timestop(handle)
|
||||
RETURN
|
||||
|
|
@ -177,7 +174,7 @@ CONTAINS
|
|||
CALL pw_scale(rho_g(1), 0.5_dp)
|
||||
CALL pw_axpy(rho_g(1), rho_g(2), -1.0_dp)
|
||||
CALL pw_scale(rho_g(2), -1.0_dp)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tmp)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tmp)
|
||||
END IF
|
||||
|
||||
DO ispin = 1, nspin
|
||||
|
|
|
|||
|
|
@ -57,15 +57,11 @@ MODULE qs_kpp1_env_methods
|
|||
pw_transfer
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_create,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qs_energy_types, ONLY: allocate_qs_energy,&
|
||||
deallocate_qs_energy,&
|
||||
|
|
@ -278,17 +274,17 @@ CONTAINS
|
|||
CPASSERT(ASSOCIATED(pw_env))
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
poisson_env=poisson_env)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
IF (gapw .OR. gapw_xc) &
|
||||
CALL prepare_gapw_den(qs_env, p_env%local_rho_set, do_rho0=(.NOT. gapw_xc))
|
||||
|
||||
! *** calculate the hartree potential on the total density ***
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho1_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho1_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_copy(rho1_g(1), rho1_tot_gspace)
|
||||
DO ispin = 2, nspins
|
||||
|
|
@ -310,19 +306,19 @@ CONTAINS
|
|||
IF (.NOT. (nspins == 1 .AND. do_excitations .AND. do_triplet)) THEN
|
||||
BLOCK
|
||||
TYPE(pw_type) :: v_hartree_gspace
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_poisson_solve(poisson_env, rho1_tot_gspace, &
|
||||
energy_hartree, &
|
||||
v_hartree_gspace)
|
||||
CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
END BLOCK
|
||||
CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho1_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho1_tot_gspace)
|
||||
|
||||
! *** calculate the xc potential ***
|
||||
IF (gapw_xc) THEN
|
||||
|
|
@ -337,16 +333,16 @@ CONTAINS
|
|||
lsd = .TRUE.
|
||||
ALLOCATE (rho1_r_pw(2))
|
||||
DO ispin = 1, 2
|
||||
CALL pw_create(rho1_r_pw(ispin), rho1_r(1)%pw_grid, &
|
||||
rho1_r(1)%in_use, rho1_r(1)%in_space)
|
||||
CALL rho1_r_pw(ispin)%create(rho1_r(1)%pw_grid, &
|
||||
rho1_r(1)%in_use, rho1_r(1)%in_space)
|
||||
CALL pw_transfer(rho1_r(1), rho1_r_pw(ispin))
|
||||
END DO
|
||||
|
||||
IF (ASSOCIATED(tau1_r)) THEN
|
||||
ALLOCATE (tau1_r_pw(2))
|
||||
DO ispin = 1, 2
|
||||
CALL pw_create(tau1_r_pw(ispin), tau1_r(1)%pw_grid, &
|
||||
tau1_r(1)%in_use, tau1_r(1)%in_space)
|
||||
CALL tau1_r_pw(ispin)%create(tau1_r(1)%pw_grid, &
|
||||
tau1_r(1)%in_use, tau1_r(1)%in_space)
|
||||
CALL pw_transfer(tau1_r(1), tau1_r_pw(ispin))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -370,7 +366,7 @@ CONTAINS
|
|||
END DO
|
||||
v_rspace_new => v_xc
|
||||
IF (SIZE(v_xc) /= nspins) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc(2))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc(2))
|
||||
END IF
|
||||
NULLIFY (v_xc)
|
||||
IF (ASSOCIATED(v_xc_tau)) THEN
|
||||
|
|
@ -378,7 +374,7 @@ CONTAINS
|
|||
CALL pw_scale(v_xc_tau(ispin), v_xc_tau(ispin)%pw_grid%dvol)
|
||||
END DO
|
||||
IF (SIZE(v_xc_tau) /= nspins) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_tau(2))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc_tau(2))
|
||||
END IF
|
||||
END IF
|
||||
|
||||
|
|
@ -392,12 +388,12 @@ CONTAINS
|
|||
IF (nspins == 1 .AND. do_excitations .AND. &
|
||||
(lsd_singlets .OR. do_triplet)) THEN
|
||||
DO ispin = 1, SIZE(rho1_r_pw)
|
||||
CALL pw_release(rho1_r_pw(ispin))
|
||||
CALL rho1_r_pw(ispin)%release()
|
||||
END DO
|
||||
DEALLOCATE (rho1_r_pw)
|
||||
IF (ASSOCIATED(tau1_r_pw)) THEN
|
||||
DO ispin = 1, SIZE(tau1_r_pw)
|
||||
CALL pw_release(tau1_r_pw(ispin))
|
||||
CALL tau1_r_pw(ispin)%release()
|
||||
END DO
|
||||
DEALLOCATE (tau1_r_pw)
|
||||
END IF
|
||||
|
|
@ -547,14 +543,14 @@ CONTAINS
|
|||
rho_atom_external=p_env%local_rho_set%rho_atom_set)
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
|
||||
DO ispin = 1, SIZE(v_rspace_new)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace_new(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_rspace_new)
|
||||
IF (ASSOCIATED(v_xc_tau)) THEN
|
||||
DO ispin = 1, SIZE(v_xc_tau)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_tau(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc_tau(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_xc_tau)
|
||||
END IF
|
||||
|
|
@ -712,15 +708,15 @@ CONTAINS
|
|||
(lsd_singlets .OR. do_triplet))) THEN
|
||||
ALLOCATE (my_rho_r(2))
|
||||
DO ispin = 1, 2
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, my_rho_r(ispin), &
|
||||
use_data=rho_r(1)%in_use, in_space=rho_r(1)%in_space)
|
||||
CALL auxbas_pw_pool%create_pw(my_rho_r(ispin), &
|
||||
use_data=rho_r(1)%in_use, in_space=rho_r(1)%in_space)
|
||||
CALL pw_axpy(rho_r(1), my_rho_r(ispin), 0.5_dp, 0.0_dp)
|
||||
END DO
|
||||
IF (dft_control%use_kinetic_energy_density) THEN
|
||||
ALLOCATE (my_tau_r(2))
|
||||
DO ispin = 1, 2
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, my_tau_r(ispin), &
|
||||
use_data=tau_r(1)%in_use, in_space=tau_r(1)%in_space)
|
||||
CALL auxbas_pw_pool%create_pw(my_tau_r(ispin), &
|
||||
use_data=tau_r(1)%in_use, in_space=tau_r(1)%in_space)
|
||||
CALL pw_axpy(tau_r(1), my_tau_r(ispin), 0.5_dp, 0.0_dp)
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -745,12 +741,12 @@ CONTAINS
|
|||
IF (nspins == 1 .AND. (do_excitations .AND. &
|
||||
(lsd_singlets .OR. do_triplet))) THEN
|
||||
DO ispin = 1, SIZE(my_rho_r)
|
||||
CALL pw_release(my_rho_r(ispin))
|
||||
CALL my_rho_r(ispin)%release()
|
||||
END DO
|
||||
DEALLOCATE (my_rho_r)
|
||||
IF (ASSOCIATED(my_tau_r)) THEN
|
||||
DO ispin = 1, SIZE(my_tau_r)
|
||||
CALL pw_release(my_tau_r(ispin))
|
||||
CALL my_tau_r(ispin)%release()
|
||||
END DO
|
||||
DEALLOCATE (my_tau_r)
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -22,8 +22,7 @@ MODULE qs_ks_apply_restraints
|
|||
USE message_passing, ONLY: mp_para_env_type
|
||||
USE mulliken, ONLY: mulliken_restraint
|
||||
USE pw_methods, ONLY: pw_scale
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE
|
||||
USE qs_cdft_methods, ONLY: becke_constraint,&
|
||||
|
|
@ -83,8 +82,8 @@ CONTAINS
|
|||
! First SCF iteraration => allocate storage
|
||||
DO igroup = 1, SIZE(cdft_control%group)
|
||||
ALLOCATE (cdft_control%group(igroup)%weight)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control%group(igroup)%weight, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control%group(igroup)%weight, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
! Sanity check
|
||||
IF (cdft_control%group(igroup)%constraint_type /= cdft_charge_constraint &
|
||||
.AND. dft_control%nspins == 1) &
|
||||
|
|
@ -95,8 +94,8 @@ CONTAINS
|
|||
IF (.NOT. ASSOCIATED(cdft_control%charge)) &
|
||||
ALLOCATE (cdft_control%charge(cdft_control%natoms))
|
||||
DO iatom = 1, cdft_control%natoms
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control%charge(iatom), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(cdft_control%charge(iatom), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
END IF
|
||||
! Another sanity check
|
||||
|
|
|
|||
|
|
@ -83,14 +83,11 @@ MODULE qs_ks_methods
|
|||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_implicit,&
|
||||
pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qmmm_image_charge, ONLY: add_image_pot_to_hartree_pot,&
|
||||
calculate_image_pot,&
|
||||
|
|
@ -347,14 +344,12 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
! Calculate the Hartree potential
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
scf_section => section_vals_get_subs_vals(input, "DFT%SCF")
|
||||
IF (BTEST(cp_print_key_should_output(logger%iter_info, scf_section, &
|
||||
|
|
@ -381,10 +376,9 @@ CONTAINS
|
|||
! Self-consistent continuum solvation (SCCS) model
|
||||
NULLIFY (v_sccs_rspace)
|
||||
ALLOCATE (v_sccs_rspace)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
v_sccs_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_sccs_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
IF (poisson_env%parameters%solver .EQ. pw_poisson_implicit) THEN
|
||||
CPABORT("The implicit Poisson solver cannot be used together with SCCS.")
|
||||
|
|
@ -427,7 +421,7 @@ CONTAINS
|
|||
CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
|
||||
END IF
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
|
||||
IF (dft_control%correct_surf_dip) THEN
|
||||
IF (dft_control%surf_dip_correct_switch) THEN
|
||||
|
|
@ -491,7 +485,7 @@ CONTAINS
|
|||
qmmm_env=qs_env%qmmm_env_qm, qs_env=qs_env)
|
||||
END IF
|
||||
END IF
|
||||
CALL pw_release(qs_env%ks_qmmm_env%v_metal_rspace)
|
||||
CALL qs_env%ks_qmmm_env%v_metal_rspace%release()
|
||||
DEALLOCATE (qs_env%ks_qmmm_env%v_metal_rspace)
|
||||
END IF
|
||||
IF (.NOT. just_energy) THEN
|
||||
|
|
@ -499,7 +493,7 @@ CONTAINS
|
|||
v_qmmm=qs_env%ks_qmmm_env%v_qmmm_rspace, scale=1.0_dp)
|
||||
END IF
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
|
||||
|
||||
! calculate the density matrix for the fitted mo_coeffs
|
||||
IF (dft_control%do_admm) THEN
|
||||
|
|
@ -654,11 +648,11 @@ CONTAINS
|
|||
(poisson_env%parameters%dielectric_params%dielec_core_correction)) THEN
|
||||
BLOCK
|
||||
TYPE(pw_type) :: v_minus_veps
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_minus_veps, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_minus_veps, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(v_hartree_rspace, v_minus_veps)
|
||||
CALL pw_axpy(poisson_env%implicit_env%v_eps, v_minus_veps, -v_hartree_rspace%pw_grid%dvol)
|
||||
CALL integrate_v_core_rspace(v_minus_veps, qs_env)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_minus_veps)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_minus_veps)
|
||||
END BLOCK
|
||||
ELSE
|
||||
CALL integrate_v_core_rspace(v_hartree_rspace, qs_env)
|
||||
|
|
@ -739,32 +733,32 @@ CONTAINS
|
|||
END IF ! .NOT. just energy
|
||||
|
||||
IF (dft_control%qs_control%ddapc_explicit_potential) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_spin_ddapc_rest_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_spin_ddapc_rest_r)
|
||||
DEALLOCATE (v_spin_ddapc_rest_r)
|
||||
END IF
|
||||
|
||||
IF (calculate_forces .AND. dft_control%qs_control%cdft) THEN
|
||||
IF (.NOT. cdft_control%transfer_pot) THEN
|
||||
DO iatom = 1, SIZE(cdft_control%group)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%group(iatom)%weight)
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
|
||||
DEALLOCATE (cdft_control%group(iatom)%weight)
|
||||
END DO
|
||||
IF (cdft_control%atomic_charges) THEN
|
||||
DO iatom = 1, cdft_control%natoms
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%charge(iatom))
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
|
||||
END DO
|
||||
DEALLOCATE (cdft_control%charge)
|
||||
END IF
|
||||
IF (cdft_control%type == outer_scf_becke_constraint .AND. &
|
||||
cdft_control%becke_control%cavity_confine) THEN
|
||||
IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%becke_control%cavity)
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
|
||||
ELSE
|
||||
DEALLOCATE (cdft_control%becke_control%cavity_mat)
|
||||
END IF
|
||||
ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
|
||||
IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
|
||||
END IF
|
||||
END IF
|
||||
IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
|
||||
|
|
@ -775,7 +769,7 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
IF (dft_control%do_sccs) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_sccs_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_sccs_rspace)
|
||||
DEALLOCATE (v_sccs_rspace)
|
||||
END IF
|
||||
|
||||
|
|
|
|||
|
|
@ -25,8 +25,7 @@ MODULE qs_ks_qmmm_methods
|
|||
pw_env_retain
|
||||
USE pw_methods, ONLY: pw_axpy,&
|
||||
pw_integral_ab
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -110,8 +109,8 @@ CONTAINS
|
|||
ks_qmmm_env%pc_ener = 0.0_dp
|
||||
ks_qmmm_env%n_evals = 0
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, ks_qmmm_env%v_qmmm_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(ks_qmmm_env%v_qmmm_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) THEN
|
||||
CALL init_d3_poly_module() ! a fairly arbitrary but sufficient spot to do this
|
||||
|
|
|
|||
|
|
@ -19,8 +19,7 @@ MODULE qs_ks_qmmm_types
|
|||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_release,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
#include "./base/base_uses.f90"
|
||||
|
||||
|
|
@ -72,7 +71,7 @@ CONTAINS
|
|||
TYPE(pw_pool_type), POINTER :: pool
|
||||
|
||||
CALL pw_env_get(ks_qmmm_env%pw_env, auxbas_pw_pool=pool)
|
||||
CALL pw_pool_give_back_pw(pool, ks_qmmm_env%v_qmmm_rspace)
|
||||
CALL pool%give_back_pw(ks_qmmm_env%v_qmmm_rspace)
|
||||
CALL pw_env_release(ks_qmmm_env%pw_env)
|
||||
IF (ASSOCIATED(ks_qmmm_env%cube_info)) THEN
|
||||
DO i = 1, SIZE(ks_qmmm_env%cube_info)
|
||||
|
|
|
|||
|
|
@ -35,15 +35,11 @@ MODULE qs_ks_reference
|
|||
pw_zero
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_create,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qs_core_energies, ONLY: calculate_ecore_overlap,&
|
||||
calculate_ecore_self
|
||||
|
|
@ -147,12 +143,12 @@ CONTAINS
|
|||
poisson_env=poisson_env)
|
||||
|
||||
! Calculate the Hartree potential
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
! Get the total density in g-space [ions + electrons]
|
||||
CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
|
||||
|
|
@ -162,8 +158,8 @@ CONTAINS
|
|||
CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
|
||||
CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
|
||||
!
|
||||
CALL calculate_ecore_self(qs_env, E_self_core=eself)
|
||||
CALL calculate_ecore_overlap(qs_env, para_env, PRESENT(h_stress), E_overlap_core=eovrl)
|
||||
|
|
@ -204,11 +200,11 @@ CONTAINS
|
|||
|
||||
! allocate potentials
|
||||
IF (ASSOCIATED(vh_rspace%pw_grid)) THEN
|
||||
CALL pw_release(vh_rspace)
|
||||
CALL vh_rspace%release()
|
||||
END IF
|
||||
IF (ASSOCIATED(vxc_rspace)) THEN
|
||||
DO iab = 1, SIZE(vxc_rspace)
|
||||
CALL pw_release(vxc_rspace(iab))
|
||||
CALL vxc_rspace(iab)%release()
|
||||
END DO
|
||||
ELSE
|
||||
ALLOCATE (vxc_rspace(nspins))
|
||||
|
|
@ -216,7 +212,7 @@ CONTAINS
|
|||
IF (ASSOCIATED(v_tau_rspace)) THEN
|
||||
IF (ASSOCIATED(vtau_rspace)) THEN
|
||||
DO iab = 1, SIZE(vtau_rspace)
|
||||
CALL pw_release(vtau_rspace(iab))
|
||||
CALL vtau_rspace(iab)%release()
|
||||
END DO
|
||||
ELSE
|
||||
ALLOCATE (vtau_rspace(nspins))
|
||||
|
|
@ -227,7 +223,7 @@ CONTAINS
|
|||
IF (ASSOCIATED(v_admm_rspace)) THEN
|
||||
IF (ASSOCIATED(vadmm_rspace)) THEN
|
||||
DO iab = 1, SIZE(vadmm_rspace)
|
||||
CALL pw_release(vadmm_rspace(iab))
|
||||
CALL vadmm_rspace(iab)%release()
|
||||
END DO
|
||||
ELSE
|
||||
ALLOCATE (vadmm_rspace(nspins))
|
||||
|
|
@ -237,17 +233,17 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
pw_grid => v_hartree_rspace%pw_grid
|
||||
CALL pw_create(vh_rspace, pw_grid, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL vh_rspace%create(pw_grid, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_create(vxc_rspace(ispin), pw_grid, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL vxc_rspace(ispin)%create(pw_grid, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
IF (ASSOCIATED(vtau_rspace)) THEN
|
||||
CALL pw_create(vtau_rspace(ispin), pw_grid, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL vtau_rspace(ispin)%create(pw_grid, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END IF
|
||||
IF (ASSOCIATED(vadmm_rspace)) THEN
|
||||
CALL pw_create(vadmm_rspace(ispin), pw_grid, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL vadmm_rspace(ispin)%create(pw_grid, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END IF
|
||||
END DO
|
||||
!
|
||||
|
|
@ -274,12 +270,12 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
! return pw grids
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
|
||||
IF (ASSOCIATED(v_rspace)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace(ispin))
|
||||
IF (ASSOCIATED(v_tau_rspace)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
|
||||
END IF
|
||||
END DO
|
||||
DEALLOCATE (v_rspace)
|
||||
|
|
@ -287,7 +283,7 @@ CONTAINS
|
|||
IF (ASSOCIATED(v_tau_rspace)) DEALLOCATE (v_tau_rspace)
|
||||
IF (ASSOCIATED(v_admm_rspace)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_admm_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_admm_rspace(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_admm_rspace)
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -46,8 +46,7 @@ MODULE qs_ks_types
|
|||
USE pw_env_types, ONLY: pw_env_release,&
|
||||
pw_env_retain,&
|
||||
pw_env_type
|
||||
USE pw_types, ONLY: pw_release,&
|
||||
pw_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
USE qs_energy_types, ONLY: qs_energy_type
|
||||
USE qs_force_types, ONLY: qs_force_type
|
||||
USE qs_kind_types, ONLY: qs_kind_type
|
||||
|
|
@ -716,7 +715,7 @@ CONTAINS
|
|||
TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
|
||||
|
||||
IF (ASSOCIATED(ks_env%v_hartree_rspace)) THEN
|
||||
CALL pw_release(ks_env%v_hartree_rspace)
|
||||
CALL ks_env%v_hartree_rspace%release()
|
||||
DEALLOCATE (ks_env%v_hartree_rspace)
|
||||
END IF
|
||||
|
||||
|
|
@ -750,23 +749,23 @@ CONTAINS
|
|||
CALL deallocate_task_list(ks_env%task_list_soft)
|
||||
|
||||
IF (ASSOCIATED(ks_env%rho_nlcc_g)) THEN
|
||||
CALL pw_release(ks_env%rho_nlcc_g)
|
||||
CALL ks_env%rho_nlcc_g%release()
|
||||
DEALLOCATE (ks_env%rho_nlcc_g)
|
||||
END IF
|
||||
IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
|
||||
CALL pw_release(ks_env%rho_nlcc)
|
||||
CALL ks_env%rho_nlcc%release()
|
||||
DEALLOCATE (ks_env%rho_nlcc)
|
||||
END IF
|
||||
IF (ASSOCIATED(ks_env%rho_core)) THEN
|
||||
CALL pw_release(ks_env%rho_core)
|
||||
CALL ks_env%rho_core%release()
|
||||
DEALLOCATE (ks_env%rho_core)
|
||||
END IF
|
||||
IF (ASSOCIATED(ks_env%vppl)) THEN
|
||||
CALL pw_release(ks_env%vppl)
|
||||
CALL ks_env%vppl%release()
|
||||
DEALLOCATE (ks_env%vppl)
|
||||
END IF
|
||||
IF (ASSOCIATED(ks_env%vee)) THEN
|
||||
CALL pw_release(ks_env%vee)
|
||||
CALL ks_env%vee%release()
|
||||
DEALLOCATE (ks_env%vee)
|
||||
END IF
|
||||
IF (ASSOCIATED(ks_env%dbcsr_dist)) THEN
|
||||
|
|
@ -818,7 +817,7 @@ CONTAINS
|
|||
TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
|
||||
|
||||
IF (ASSOCIATED(ks_env%v_hartree_rspace)) THEN
|
||||
CALL pw_release(ks_env%v_hartree_rspace)
|
||||
CALL ks_env%v_hartree_rspace%release()
|
||||
DEALLOCATE (ks_env%v_hartree_rspace)
|
||||
END IF
|
||||
|
||||
|
|
@ -848,23 +847,23 @@ CONTAINS
|
|||
CALL deallocate_task_list(ks_env%task_list_soft)
|
||||
|
||||
IF (ASSOCIATED(ks_env%rho_nlcc_g)) THEN
|
||||
CALL pw_release(ks_env%rho_nlcc_g)
|
||||
CALL ks_env%rho_nlcc_g%release()
|
||||
DEALLOCATE (ks_env%rho_nlcc_g)
|
||||
END IF
|
||||
IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
|
||||
CALL pw_release(ks_env%rho_nlcc)
|
||||
CALL ks_env%rho_nlcc%release()
|
||||
DEALLOCATE (ks_env%rho_nlcc)
|
||||
END IF
|
||||
IF (ASSOCIATED(ks_env%rho_core)) THEN
|
||||
CALL pw_release(ks_env%rho_core)
|
||||
CALL ks_env%rho_core%release()
|
||||
DEALLOCATE (ks_env%rho_core)
|
||||
END IF
|
||||
IF (ASSOCIATED(ks_env%vppl)) THEN
|
||||
CALL pw_release(ks_env%vppl)
|
||||
CALL ks_env%vppl%release()
|
||||
DEALLOCATE (ks_env%vppl)
|
||||
END IF
|
||||
IF (ASSOCIATED(ks_env%vee)) THEN
|
||||
CALL pw_release(ks_env%vee)
|
||||
CALL ks_env%vee%release()
|
||||
DEALLOCATE (ks_env%vee)
|
||||
END IF
|
||||
|
||||
|
|
|
|||
|
|
@ -93,9 +93,7 @@ MODULE qs_ks_utils
|
|||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_implicit,&
|
||||
pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -316,16 +314,16 @@ CONTAINS
|
|||
ALLOCATE (rho_r(Nspin))
|
||||
ALLOCATE (rho_g(Nspin))
|
||||
DO ispin = 1, Nspin
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r(ispin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g(ispin), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r(ispin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g(ispin), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, work_v_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(work_v_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
! get mo matrices needed to construct the density matrices
|
||||
! we will base all on the alpha spin matrix, obviously possible in ROKS
|
||||
|
|
@ -389,7 +387,7 @@ CONTAINS
|
|||
CALL pw_axpy(vxc(ispin), work_v_rspace, energy_scaling(iterm)*vxc(ispin)%pw_grid%dvol, 0.0_dp)
|
||||
CALL integrate_v_rspace(v_rspace=work_v_rspace, pmat=matrix_p(ispin), hmat=matrix_h(ispin), &
|
||||
qs_env=qs_env, calculate_forces=calculate_forces)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vxc(ispin))
|
||||
END DO
|
||||
DEALLOCATE (vxc)
|
||||
|
||||
|
|
@ -436,8 +434,8 @@ CONTAINS
|
|||
|
||||
! release allocated memory
|
||||
DO ispin = 1, Nspin
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_r(ispin))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_g(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_r(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_g(ispin))
|
||||
END DO
|
||||
DEALLOCATE (rho_r, rho_g)
|
||||
CALL dbcsr_deallocate_matrix_set(matrix_p)
|
||||
|
|
@ -446,7 +444,7 @@ CONTAINS
|
|||
CALL dbcsr_deallocate_matrix_set(matrix_hfx)
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, work_v_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(work_v_rspace)
|
||||
|
||||
CALL dbcsr_release_p(fm_deriv)
|
||||
CALL dbcsr_release_p(fm_scaled)
|
||||
|
|
@ -618,24 +616,24 @@ CONTAINS
|
|||
END SELECT
|
||||
|
||||
! data needed for each of the orbs
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, orb_rho_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tmp_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, orb_rho_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tmp_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, work_v_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, work_v_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(orb_rho_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tmp_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(orb_rho_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tmp_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(work_v_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(work_v_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
ALLOCATE (orb_density_matrix)
|
||||
CALL dbcsr_copy(orb_density_matrix, rho_ao(1)%matrix, &
|
||||
|
|
@ -730,20 +728,20 @@ CONTAINS
|
|||
tmp_dbcsr(sic_orbital_list(3, iorb))%matrix, 1.0_dp, 1.0_dp)
|
||||
!
|
||||
! need to deallocate vxc
|
||||
CALL pw_pool_give_back_pw(xc_pw_pool, vxc(1))
|
||||
CALL pw_pool_give_back_pw(xc_pw_pool, vxc(2))
|
||||
CALL xc_pw_pool%give_back_pw(vxc(1))
|
||||
CALL xc_pw_pool%give_back_pw(vxc(2))
|
||||
DEALLOCATE (vxc)
|
||||
|
||||
END IF
|
||||
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, orb_rho_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, tmp_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, orb_rho_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, tmp_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, work_v_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, work_v_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(orb_rho_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(tmp_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(orb_rho_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(tmp_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(work_v_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(work_v_rspace)
|
||||
|
||||
CALL dbcsr_deallocate_matrix(orb_density_matrix)
|
||||
CALL dbcsr_deallocate_matrix(orb_h)
|
||||
|
|
@ -803,12 +801,12 @@ CONTAINS
|
|||
! OK, right now we like two spins to do sic, could be relaxed for AD
|
||||
CPASSERT(dft_control%nspins == 2)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, work_rho, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, work_v, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(work_rho, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(work_v, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL qs_rho_get(rho, rho_g=rho_g)
|
||||
|
||||
|
|
@ -879,16 +877,16 @@ CONTAINS
|
|||
|
||||
IF (.NOT. just_energy) THEN
|
||||
ALLOCATE (v_sic_rspace)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_sic_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_sic_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_transfer(work_v, v_sic_rspace)
|
||||
! also take into account the scaling (in addition to the volume element)
|
||||
CALL pw_scale(v_sic_rspace, &
|
||||
dft_control%sic_scaling_a*v_sic_rspace%pw_grid%dvol)
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, work_rho)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, work_v)
|
||||
CALL auxbas_pw_pool%give_back_pw(work_rho)
|
||||
CALL auxbas_pw_pool%give_back_pw(work_v)
|
||||
|
||||
END SUBROUTINE calc_v_sic_rspace
|
||||
|
||||
|
|
@ -1439,7 +1437,7 @@ CONTAINS
|
|||
! DFT embedding
|
||||
IF (dft_control%apply_embed_pot) THEN
|
||||
CALL pw_axpy(v_rspace_embed(ispin), v_rspace_new(ispin), v_rspace_embed(ispin)%pw_grid%dvol)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace_embed(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
|
||||
END IF
|
||||
IF (lrigpw) THEN
|
||||
lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
|
||||
|
|
@ -1482,13 +1480,13 @@ CONTAINS
|
|||
calculate_forces=calculate_forces, &
|
||||
gapw=gapw)
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace_new(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
|
||||
END DO ! ispin
|
||||
|
||||
SELECT CASE (dft_control%sic_method_id)
|
||||
CASE (sic_none)
|
||||
CASE (sic_mauri_us, sic_mauri_spz, sic_ad)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_sic_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_sic_rspace)
|
||||
DEALLOCATE (v_sic_rspace)
|
||||
END SELECT
|
||||
DEALLOCATE (v_rspace_new)
|
||||
|
|
@ -1510,7 +1508,7 @@ CONTAINS
|
|||
! DFT embedding
|
||||
IF (dft_control%apply_embed_pot) THEN
|
||||
CALL pw_axpy(v_rspace_embed(ispin), v_rspace, v_rspace_embed(ispin)%pw_grid%dvol)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace_embed(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
|
||||
END IF
|
||||
IF (lrigpw) THEN
|
||||
lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
|
||||
|
|
@ -1596,7 +1594,7 @@ CONTAINS
|
|||
qs_env=qs_env, &
|
||||
calculate_forces=calculate_forces, compute_tau=.TRUE., &
|
||||
gapw=gapw)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_tau_rspace)
|
||||
END IF
|
||||
|
|
@ -1657,14 +1655,14 @@ CONTAINS
|
|||
matrix_ks_aux_fit(ispin, img)%matrix, 1.0_dp, -1.0_dp)
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace_new_aux_fit(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace_new_aux_fit(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_rspace_new_aux_fit)
|
||||
END IF
|
||||
! Clean up v_tau_rspace_aux_fit, which is actually not needed
|
||||
IF (ASSOCIATED(v_tau_rspace_aux_fit)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace_aux_fit(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_tau_rspace_aux_fit(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_tau_rspace_aux_fit)
|
||||
END IF
|
||||
|
|
@ -1734,10 +1732,10 @@ CONTAINS
|
|||
CALL qs_rho_get(rho, rho_r=rho_r, rho_g=rho_g)
|
||||
nspins = 1
|
||||
ALLOCATE (v_rspace_new(nspins))
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, pw=v_rspace_new(1), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, pw=v_xc_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=v_rspace_new(1), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=v_xc_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL pw_zero(v_rspace_new(1))
|
||||
do_zmp_read = dft_control%apply_external_vxc
|
||||
|
|
@ -1749,14 +1747,12 @@ CONTAINS
|
|||
BLOCK
|
||||
REAL(KIND=dp) :: factor
|
||||
TYPE(pw_type) :: rho_eff_gspace, v_xc_gspace
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
|
||||
pw=rho_eff_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
|
||||
pw=v_xc_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=rho_eff_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=v_xc_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(rho_eff_gspace)
|
||||
CALL pw_zero(v_xc_gspace)
|
||||
CALL pw_zero(v_xc_rspace)
|
||||
|
|
@ -1788,14 +1784,12 @@ CONTAINS
|
|||
!Note that this is not the xc energy but \int(\rho*v_xc)
|
||||
!Vxc---> v_rspace_new
|
||||
!Exc---> energy%exc
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, &
|
||||
rho_eff_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, &
|
||||
v_xc_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_eff_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc_gspace)
|
||||
END BLOCK
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc_rspace)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1843,8 +1837,8 @@ CONTAINS
|
|||
embed_corr = 0.0_dp
|
||||
|
||||
DO ispin = 1, dft_control%nspins
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, pw=v_rspace_embed(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=v_rspace_embed(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(v_rspace_embed(ispin))
|
||||
|
||||
CALL pw_copy(qs_env%embed_pot, v_rspace_embed(ispin))
|
||||
|
|
@ -1865,7 +1859,7 @@ CONTAINS
|
|||
! If only energy requiested we delete the potential
|
||||
IF (just_energy) THEN
|
||||
DO ispin = 1, dft_control%nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace_embed(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_rspace_embed)
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -83,9 +83,7 @@ MODULE qs_linres_current
|
|||
pw_integrate_function,&
|
||||
pw_scale,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: REALDATA3D,&
|
||||
REALSPACE,&
|
||||
pw_type
|
||||
|
|
@ -480,8 +478,8 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env, auxbas_rs_desc=auxbas_rs_desc, &
|
||||
auxbas_pw_pool=auxbas_pw_pool)
|
||||
!
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
!
|
||||
DO idir = 1, 3
|
||||
CALL pw_zero(wf_r)
|
||||
|
|
@ -513,7 +511,7 @@ CONTAINS
|
|||
& "PRINT%CURRENT_CUBES", mpi_io=mpi_io)
|
||||
END DO
|
||||
!
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
END IF ! current cube
|
||||
!
|
||||
! Integrated current response checksum
|
||||
|
|
|
|||
|
|
@ -75,8 +75,7 @@ MODULE qs_linres_current_utils
|
|||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_methods, ONLY: pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -1264,11 +1263,11 @@ CONTAINS
|
|||
NULLIFY (rho_r, rho_g)
|
||||
ALLOCATE (rho_r(nspins), rho_g(nspins))
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r(ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(rho_r(ispin))
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g(ispin), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g(ispin), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(rho_g(ispin))
|
||||
END DO
|
||||
NULLIFY (current_env%jrho1_set(idir)%rho)
|
||||
|
|
|
|||
|
|
@ -49,9 +49,7 @@ MODULE qs_linres_epr_nablavks
|
|||
pw_zero
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -282,14 +280,14 @@ CONTAINS
|
|||
! Add Hartree potential
|
||||
! -------------------------------------
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_gtemp, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_rtemp, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gtemp, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_rtemp, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
IF (gapw) THEN
|
||||
! need to rebuild the coeff !
|
||||
|
|
@ -455,10 +453,10 @@ CONTAINS
|
|||
CALL pw_transfer(v_hartree_gtemp, v_hartree_rtemp)
|
||||
CALL pw_copy(v_hartree_rtemp, pwz)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gtemp)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rtemp)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gtemp)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_rtemp)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
|
||||
|
||||
! -------------------------------------
|
||||
! Add Coulomb potential
|
||||
|
|
@ -504,12 +502,12 @@ CONTAINS
|
|||
|
||||
IF (gth_gspace) THEN
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_coulomb_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_coulomb_gtemp, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_coulomb_rtemp, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_coulomb_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_coulomb_gtemp, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_coulomb_rtemp, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL pw_zero(v_coulomb_gspace)
|
||||
|
||||
|
|
@ -605,9 +603,9 @@ CONTAINS
|
|||
CALL pw_transfer(v_coulomb_gtemp, v_coulomb_rtemp)
|
||||
CALL pw_axpy(v_coulomb_rtemp, pwz)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_coulomb_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_coulomb_gtemp)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_coulomb_rtemp)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_coulomb_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_coulomb_gtemp)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_coulomb_rtemp)
|
||||
ELSE
|
||||
|
||||
! Attic of the atomic parallellisation
|
||||
|
|
@ -850,10 +848,10 @@ CONTAINS
|
|||
! Add V_xc potential
|
||||
! -------------------------------------
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_xc_gtemp, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_xc_rtemp, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_xc_gtemp, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_xc_rtemp, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
xc_section => section_vals_get_subs_vals(input, "PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC")
|
||||
! a possible vdW section in xc_section will be ignored
|
||||
|
|
@ -888,7 +886,7 @@ CONTAINS
|
|||
CALL qs_rho_get(nablavks_set(3, ispin)%rho, rho_r=rho_r)
|
||||
CALL pw_axpy(v_xc_rtemp, rho_r(1))
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace_new(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
|
||||
|
||||
END DO
|
||||
|
||||
|
|
@ -917,15 +915,15 @@ CONTAINS
|
|||
CALL qs_rho_get(nablavks_set(3, ispin)%rho, rho_r=rho_r)
|
||||
CALL pw_axpy(v_xc_rtemp, rho_r(1))
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_tau_rspace(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
|
||||
|
||||
END DO
|
||||
|
||||
DEALLOCATE (v_tau_rspace)
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_gtemp)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_rtemp)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc_gtemp)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc_rtemp)
|
||||
|
||||
IF (gapw .OR. gapw_xc) THEN
|
||||
CALL calculate_vxc_atom(qs_env=qs_env, energy_only=.FALSE., exc1=exc1, &
|
||||
|
|
@ -938,9 +936,9 @@ CONTAINS
|
|||
|
||||
IF (BTEST(cp_print_key_should_output(logger%iter_info, lr_section, &
|
||||
"EPR%PRINT%NABLAVKS_CUBES"), cp_p_file)) THEN
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
DO idir = 1, 3
|
||||
CALL pw_zero(wf_r)
|
||||
CALL qs_rho_get(nablavks_set(idir, 1)%rho, rho_r=rho_r)
|
||||
|
|
@ -960,7 +958,7 @@ CONTAINS
|
|||
CALL cp_print_key_finished_output(unit_nr, logger, lr_section, &
|
||||
"EPR%PRINT%NABLAVKS_CUBES", mpi_io=mpi_io)
|
||||
END DO
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
END IF
|
||||
|
||||
CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
|
||||
|
|
|
|||
|
|
@ -37,9 +37,7 @@ MODULE qs_linres_epr_ownutils
|
|||
pw_scale,&
|
||||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_spline_utils, ONLY: Eval_Interp_Spl3_pbc,&
|
||||
find_coeffs,&
|
||||
|
|
@ -384,9 +382,8 @@ CONTAINS
|
|||
|
||||
DO ispin = 1, nspins
|
||||
DO idir1 = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
vks_pw_spline(idir1, ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(vks_pw_spline(idir1, ispin), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
! calculate spline coefficients
|
||||
CALL pw_spline_precond_create(precond, precond_kind=aint_precond, &
|
||||
pool=auxbas_pw_pool, pbc=.TRUE., transpose=.FALSE.)
|
||||
|
|
@ -519,7 +516,7 @@ CONTAINS
|
|||
|
||||
DO ispin = 1, nspins
|
||||
DO idir1 = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vks_pw_spline(idir1, ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(vks_pw_spline(idir1, ispin))
|
||||
END DO
|
||||
END DO
|
||||
DEALLOCATE (vks_pw_spline)
|
||||
|
|
@ -654,9 +651,8 @@ CONTAINS
|
|||
CALL section_vals_val_get(interp_section, "eps_x", r_val=eps_x)
|
||||
|
||||
DO idir1 = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
bind_pw_spline(idir1, iB), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(bind_pw_spline(idir1, iB), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
! calculate spline coefficients
|
||||
CALL pw_spline_precond_create(precond, precond_kind=aint_precond, &
|
||||
pool=auxbas_pw_pool, pbc=.TRUE., transpose=.FALSE.)
|
||||
|
|
@ -746,7 +742,7 @@ CONTAINS
|
|||
g_soo(iB, :) = g_soo(iB, :) + temp_soo_gapw(iB, :)
|
||||
|
||||
DO idir1 = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, bind_pw_spline(idir1, iB))
|
||||
CALL auxbas_pw_pool%give_back_pw(bind_pw_spline(idir1, iB))
|
||||
END DO
|
||||
DEALLOCATE (bind_pw_spline)
|
||||
|
||||
|
|
@ -815,18 +811,18 @@ CONTAINS
|
|||
ALLOCATE (shift_pw_gspace(3, nspins))
|
||||
DO ispin = 1, nspins
|
||||
DO idir = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, shift_pw_gspace(idir, ispin), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(shift_pw_gspace(idir, ispin), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(shift_pw_gspace(idir, ispin))
|
||||
END DO
|
||||
END DO
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, shift_pw_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(shift_pw_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(shift_pw_rspace)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, pw_gspace_work, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw_gspace_work, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(pw_gspace_work)
|
||||
!
|
||||
CALL set_vecp(iB, iiB, iiiB)
|
||||
|
|
@ -867,14 +863,14 @@ CONTAINS
|
|||
END IF
|
||||
!
|
||||
! Dellocate grids for the calculation of jrho and the shift
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, pw_gspace_work)
|
||||
CALL auxbas_pw_pool%give_back_pw(pw_gspace_work)
|
||||
DO ispin = 1, dft_control%nspins
|
||||
DO idir = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, shift_pw_gspace(idir, ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(shift_pw_gspace(idir, ispin))
|
||||
END DO
|
||||
END DO
|
||||
DEALLOCATE (shift_pw_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, shift_pw_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(shift_pw_rspace)
|
||||
!
|
||||
! Finalize
|
||||
CALL timestop(handle)
|
||||
|
|
|
|||
|
|
@ -37,8 +37,7 @@ MODULE qs_linres_epr_utils
|
|||
e_gfactor
|
||||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -186,10 +185,10 @@ CONTAINS
|
|||
ALLOCATE (epr_env%bind_set(idir, i_B)%rho)
|
||||
CALL qs_rho_create(epr_env%bind_set(idir, i_B)%rho)
|
||||
ALLOCATE (rho_r(1), rho_g(1))
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r(1), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g(1), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r(1), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g(1), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL qs_rho_set(epr_env%bind_set(idir, i_B)%rho, rho_r=rho_r, rho_g=rho_g)
|
||||
END DO
|
||||
END DO
|
||||
|
|
@ -202,10 +201,10 @@ CONTAINS
|
|||
ALLOCATE (epr_env%nablavks_set(idir, ispin)%rho)
|
||||
CALL qs_rho_create(epr_env%nablavks_set(idir, ispin)%rho)
|
||||
ALLOCATE (rho_r(1), rho_g(1))
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r(1), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g(1), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r(1), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g(1), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL qs_rho_set(epr_env%nablavks_set(idir, ispin)%rho, &
|
||||
rho_r=rho_r, rho_g=rho_g)
|
||||
END DO
|
||||
|
|
|
|||
|
|
@ -66,9 +66,7 @@ MODULE qs_linres_kernel
|
|||
pw_transfer
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -277,20 +275,20 @@ CONTAINS
|
|||
CPASSERT(ASSOCIATED(pw_env))
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
poisson_env=poisson_env)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
IF (gapw .OR. gapw_xc) &
|
||||
CALL prepare_gapw_den(qs_env, p_env%local_rho_set, do_rho0=(.NOT. gapw_xc))
|
||||
|
||||
! *** calculate the hartree potential on the total density ***
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho1_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho1_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL qs_rho_get(rho1, rho_g=rho1_g)
|
||||
CALL pw_copy(rho1_g(1), rho1_tot_gspace)
|
||||
|
|
@ -307,7 +305,7 @@ CONTAINS
|
|||
CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho1_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho1_tot_gspace)
|
||||
|
||||
! *** calculate the xc potential ***
|
||||
NULLIFY (rho1a)
|
||||
|
|
@ -534,15 +532,15 @@ CONTAINS
|
|||
END IF
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_rspace_new(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_rspace_new)
|
||||
IF (ASSOCIATED(v_xc_tau)) THEN
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_tau(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc_tau(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_xc_tau)
|
||||
END IF
|
||||
|
|
@ -952,7 +950,7 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
DO ispin = 1, nspins
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(v_xc(ispin))
|
||||
END DO
|
||||
DEALLOCATE (v_xc)
|
||||
CALL dbcsr_deallocate_matrix(xcmat%matrix)
|
||||
|
|
|
|||
|
|
@ -19,9 +19,7 @@ MODULE qs_linres_nmr_epr_common_utils
|
|||
USE mathconstants, ONLY: gaussi
|
||||
USE pw_grid_types, ONLY: pw_grid_type
|
||||
USE pw_methods, ONLY: pw_transfer
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_type
|
||||
|
|
@ -74,7 +72,7 @@ CONTAINS
|
|||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, influence_fn, &
|
||||
CALL pw_pool%create_pw(influence_fn, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
grid => influence_fn%pw_grid
|
||||
|
|
@ -90,7 +88,7 @@ CONTAINS
|
|||
funcG_times_rho%cc(1:ng) = funcG_times_rho%cc(1:ng)*influence_fn%cc(1:ng)
|
||||
IF (grid%have_g0) funcG_times_rho%cc(1) = my_chi
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, influence_fn)
|
||||
CALL pw_pool%give_back_pw(influence_fn)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
|
|||
|
|
@ -41,9 +41,7 @@ MODULE qs_linres_nmr_shift
|
|||
USE pw_methods, ONLY: pw_axpy,&
|
||||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_spline_utils, ONLY: Eval_Interp_Spl3_pbc,&
|
||||
find_coeffs,&
|
||||
|
|
@ -159,8 +157,8 @@ CONTAINS
|
|||
ALLOCATE (shift_pw_gspace(3, nspins))
|
||||
DO ispin = 1, nspins
|
||||
DO idir = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, shift_pw_gspace(idir, ispin), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(shift_pw_gspace(idir, ispin), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(shift_pw_gspace(idir, ispin))
|
||||
END DO
|
||||
END DO
|
||||
|
|
@ -168,8 +166,8 @@ CONTAINS
|
|||
!
|
||||
CALL set_vecp(iB, iiB, iiiB)
|
||||
!
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, pw_gspace_work, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw_gspace_work, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(pw_gspace_work)
|
||||
DO ispin = 1, nspins
|
||||
!
|
||||
|
|
@ -193,12 +191,12 @@ CONTAINS
|
|||
END DO ! idir
|
||||
END DO ! ispin
|
||||
!
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, pw_gspace_work)
|
||||
CALL auxbas_pw_pool%give_back_pw(pw_gspace_work)
|
||||
!
|
||||
! compute shildings
|
||||
IF (interpolate_shift) THEN
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, shift_pw_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(shift_pw_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
DO ispin = 1, nspins
|
||||
DO idir = 1, 3
|
||||
! Here first G->R and then interpolation to get the shifts.
|
||||
|
|
@ -209,7 +207,7 @@ CONTAINS
|
|||
iB, idir, nmr_section)
|
||||
END DO
|
||||
END DO
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, shift_pw_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(shift_pw_rspace)
|
||||
ELSE
|
||||
DO ispin = 1, nspins
|
||||
DO idir = 1, 3
|
||||
|
|
@ -232,7 +230,7 @@ CONTAINS
|
|||
! Dellocate grids for the calculation of jrho and the shift
|
||||
DO ispin = 1, nspins
|
||||
DO idir = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, shift_pw_gspace(idir, ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(shift_pw_gspace(idir, ispin))
|
||||
END DO
|
||||
END DO
|
||||
DEALLOCATE (shift_pw_gspace)
|
||||
|
|
@ -542,8 +540,8 @@ CONTAINS
|
|||
|
||||
! calculate spline coefficients
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, shiftspl, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(shiftspl, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL pw_spline_precond_create(precond, precond_kind=aint_precond, &
|
||||
pool=auxbas_pw_pool, pbc=.TRUE., transpose=.FALSE.)
|
||||
|
|
@ -585,7 +583,7 @@ CONTAINS
|
|||
END DO
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, shiftspl)
|
||||
CALL auxbas_pw_pool%give_back_pw(shiftspl)
|
||||
|
||||
!
|
||||
CALL timestop(handle)
|
||||
|
|
|
|||
|
|
@ -85,9 +85,7 @@ MODULE qs_loc_methods
|
|||
USE physcon, ONLY: angstrom
|
||||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -823,12 +821,12 @@ CONTAINS
|
|||
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
my_state0 = 0
|
||||
IF (PRESENT(state0)) my_state0 = state0
|
||||
|
|
@ -890,8 +888,8 @@ CONTAINS
|
|||
CALL cp_print_key_finished_output(unit_out_c, logger, print_key, "", mpi_io=mpi_io)
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_g)
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE qs_print_cubes
|
||||
|
||||
|
|
|
|||
|
|
@ -38,9 +38,7 @@ MODULE qs_local_properties
|
|||
pw_multiply,&
|
||||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
|
|
@ -127,9 +125,9 @@ CONTAINS
|
|||
! get working arrays
|
||||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, band_density, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, hartree_density, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, xc_density, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(band_density, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(hartree_density, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(xc_density, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
! w matrix
|
||||
CALL get_qs_env(qs_env, matrix_w_kp=matrix_w)
|
||||
|
|
@ -151,14 +149,12 @@ CONTAINS
|
|||
! band structure energy density
|
||||
CALL qs_energies_compute_w(qs_env, .TRUE.)
|
||||
CALL get_qs_env(qs_env, ks_env=ks_env, matrix_w_kp=matrix_w)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
edens_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
edens_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(edens_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(edens_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(band_density)
|
||||
DO ispin = 1, nspins
|
||||
rho_ao => matrix_w(ispin, :)
|
||||
|
|
@ -168,19 +164,17 @@ CONTAINS
|
|||
ks_env=ks_env, soft_valid=(gapw .OR. gapw_xc))
|
||||
CALL pw_axpy(edens_r, band_density)
|
||||
END DO
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, edens_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, edens_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(edens_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(edens_g)
|
||||
|
||||
! Hartree energy density correction = -0.5 * V_H(r) * [rho(r) - rho_core(r)]
|
||||
ALLOCATE (rho_tot_gspace, rho_tot_rspace)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_tot_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
NULLIFY (rho_core)
|
||||
CALL get_qs_env(qs_env, &
|
||||
v_hartree_rspace=v_hartree_rspace, &
|
||||
|
|
@ -198,8 +192,8 @@ CONTAINS
|
|||
CALL pw_zero(hartree_density)
|
||||
ovol = 0.5_dp/hartree_density%pw_grid%dvol
|
||||
CALL pw_multiply(hartree_density, v_hartree_rspace, rho_tot_rspace, alpha=ovol)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_rspace)
|
||||
DEALLOCATE (rho_tot_gspace, rho_tot_rspace)
|
||||
|
||||
IF (dft_control%do_admm) THEN
|
||||
|
|
@ -243,9 +237,9 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
! return temp arrays
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, band_density)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, hartree_density)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, xc_density)
|
||||
CALL auxbas_pw_pool%give_back_pw(band_density)
|
||||
CALL auxbas_pw_pool%give_back_pw(hartree_density)
|
||||
CALL auxbas_pw_pool%give_back_pw(xc_density)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -324,7 +318,7 @@ CONTAINS
|
|||
! get working arrays
|
||||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, xc_density, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(xc_density, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
! init local stress tensor
|
||||
IF (do_stress) THEN
|
||||
|
|
@ -349,20 +343,20 @@ CONTAINS
|
|||
|
||||
! Electrical field terms
|
||||
CALL get_qs_env(qs_env, v_hartree_rspace=v_hartree_rspace)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_transfer(v_hartree_rspace, v_hartree_gspace)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, efield(i), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(efield(i), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(v_hartree_gspace, efield(i))
|
||||
END DO
|
||||
CALL pw_derive(efield(1), (/1, 0, 0/))
|
||||
CALL pw_derive(efield(2), (/0, 1, 0/))
|
||||
CALL pw_derive(efield(3), (/0, 0, 1/))
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, efield(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(efield(i))
|
||||
END DO
|
||||
|
||||
pv_loc = 0.0_dp
|
||||
|
|
|
|||
|
|
@ -59,9 +59,7 @@ MODULE qs_pdos
|
|||
USE preconditioner_types, ONLY: preconditioner_type
|
||||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
|
|
@ -361,12 +359,12 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
pw_pools=pw_pools)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
ALLOCATE (read_r(4, n_r_ldos))
|
||||
DO ildos = 1, n_r_ldos
|
||||
WRITE (r_ldos_index(ildos), '(I0)') ildos
|
||||
|
|
@ -900,8 +898,8 @@ CONTAINS
|
|||
DEALLOCATE (read_r)
|
||||
DEALLOCATE (r_ldos_p)
|
||||
DEALLOCATE (r_ldos_index)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_g)
|
||||
END IF
|
||||
IF (do_virt) THEN
|
||||
DEALLOCATE (evals_virt)
|
||||
|
|
|
|||
|
|
@ -71,14 +71,11 @@ MODULE qs_resp
|
|||
pw_zero
|
||||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qs_collocate_density, ONLY: calculate_rho_resp_all,&
|
||||
calculate_rho_resp_single
|
||||
|
|
@ -946,18 +943,15 @@ CONTAINS
|
|||
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
poisson_env=poisson_env)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_ga, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
va_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
va_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_ga, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(va_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(va_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
!get fitting points and store them in resp_env%fitpoints
|
||||
CALL get_fitting_points(qs_env, resp_env, rep_sys, particles=particles, &
|
||||
|
|
@ -983,9 +977,9 @@ CONTAINS
|
|||
END DO
|
||||
END DO
|
||||
|
||||
CALL pw_release(va_gspace)
|
||||
CALL pw_release(va_rspace)
|
||||
CALL pw_release(rho_ga)
|
||||
CALL va_gspace%release()
|
||||
CALL va_rspace%release()
|
||||
CALL rho_ga%release()
|
||||
|
||||
DO i = 1, natom
|
||||
DO j = 1, natom
|
||||
|
|
@ -1722,18 +1716,15 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
poisson_env=poisson_env)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_resp, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
v_resp_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
v_resp_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_resp, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_resp_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_resp_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
CALL pw_zero(rho_resp)
|
||||
CALL calculate_rho_resp_all(rho_resp, resp_env%rhs, natom, &
|
||||
|
|
@ -1751,15 +1742,15 @@ CONTAINS
|
|||
IF (resp_env%use_repeat_method) THEN
|
||||
v_resp_rspace%cr3d(:, :, :) = v_resp_rspace%cr3d(:, :, :) - resp_env%offset*dvol
|
||||
END IF
|
||||
CALL pw_release(v_resp_gspace)
|
||||
CALL pw_release(rho_resp)
|
||||
CALL v_resp_gspace%release()
|
||||
CALL rho_resp%release()
|
||||
|
||||
!***now print the v_resp_rspace%pw to a cube file if requested
|
||||
IF (BTEST(cp_print_key_should_output(logger%iter_info, resp_section, &
|
||||
"PRINT%V_RESP_CUBE"), cp_p_file)) THEN
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, aux_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(aux_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
append_cube = section_get_lval(resp_section, "PRINT%V_RESP_CUBE%APPEND")
|
||||
my_pos_cube = "REWIND"
|
||||
IF (append_cube) THEN
|
||||
|
|
@ -1780,7 +1771,7 @@ CONTAINS
|
|||
mpi_io=mpi_io)
|
||||
CALL cp_print_key_finished_output(unit_nr, logger, resp_section, &
|
||||
"PRINT%V_RESP_CUBE", mpi_io=mpi_io)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, aux_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(aux_r)
|
||||
END IF
|
||||
|
||||
!*** RMS and RRMS
|
||||
|
|
@ -1807,7 +1798,7 @@ CONTAINS
|
|||
"(RRMS) error of RESP fit:", rrms
|
||||
END IF
|
||||
|
||||
CALL pw_release(v_resp_rspace)
|
||||
CALL v_resp_rspace%release()
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
|
|||
|
|
@ -34,15 +34,12 @@ MODULE qs_rho0_ggrid
|
|||
pw_scale,&
|
||||
pw_transfer,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qs_environment_types, ONLY: get_qs_env,&
|
||||
qs_environment_type
|
||||
|
|
@ -158,9 +155,9 @@ CONTAINS
|
|||
CPASSERT(ASSOCIATED(pw_pool))
|
||||
|
||||
IF (igrid /= auxbas_grid) THEN
|
||||
CALL pw_pool_create_pw(pw_pool, coeff_rspace, use_data=REALDATA3D, &
|
||||
CALL pw_pool%create_pw(coeff_rspace, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(pw_pool, coeff_gspace, &
|
||||
CALL pw_pool%create_pw(coeff_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
END IF
|
||||
|
|
@ -238,11 +235,11 @@ CONTAINS
|
|||
|
||||
tot_rs_int = pw_integrate_function(coeff_rspace, isign=-1)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, coeff_rspace)
|
||||
CALL pw_pool_give_back_pw(pw_pool, coeff_gspace)
|
||||
CALL pw_pool%give_back_pw(coeff_rspace)
|
||||
CALL pw_pool%give_back_pw(coeff_gspace)
|
||||
ELSE
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, rho0_r_tmp, &
|
||||
CALL pw_pool%create_pw(rho0_r_tmp, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
CALL transfer_rs2pw(rs_grid, rho0_r_tmp)
|
||||
|
|
@ -250,7 +247,7 @@ CONTAINS
|
|||
tot_rs_int = pw_integrate_function(rho0_r_tmp, isign=-1)
|
||||
|
||||
CALL pw_transfer(rho0_r_tmp, rho0_s_rs)
|
||||
CALL pw_pool_give_back_pw(pw_pool, rho0_r_tmp)
|
||||
CALL pw_pool%give_back_pw(rho0_r_tmp)
|
||||
|
||||
CALL pw_zero(rho0_s_gs)
|
||||
CALL pw_transfer(rho0_s_rs, rho0_s_gs)
|
||||
|
|
@ -287,21 +284,21 @@ CONTAINS
|
|||
|
||||
! rho0 density in real space
|
||||
IF (ASSOCIATED(rho0_mpole%rho0_s_rs)) THEN
|
||||
CALL pw_release(rho0_mpole%rho0_s_rs)
|
||||
CALL rho0_mpole%rho0_s_rs%release()
|
||||
ELSE
|
||||
ALLOCATE (rho0_mpole%rho0_s_rs)
|
||||
END IF
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho0_mpole%rho0_s_rs, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho0_mpole%rho0_s_rs, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
! rho0 density in reciprocal space
|
||||
IF (ASSOCIATED(rho0_mpole%rho0_s_gs)) THEN
|
||||
CALL pw_release(rho0_mpole%rho0_s_gs)
|
||||
CALL rho0_mpole%rho0_s_gs%release()
|
||||
ELSE
|
||||
ALLOCATE (rho0_mpole%rho0_s_gs)
|
||||
END IF
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho0_mpole%rho0_s_gs, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho0_mpole%rho0_s_gs, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
|
||||
! Find the grid level suitable for rho0_soft
|
||||
rho0_mpole%igrid_zet0_s = gaussian_gridlevel(pw_env%gridlevel_info, 2.0_dp*rho0_mpole%zet0_h)
|
||||
|
|
@ -439,27 +436,27 @@ CONTAINS
|
|||
rs_desc => rs_descs(igrid)%rs_desc
|
||||
pw_pool => pw_pools(igrid)%pool
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, coeff_gspace, &
|
||||
CALL pw_pool%create_pw(coeff_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL pw_pool_create_pw(pw_pool, coeff_rspace, use_data=REALDATA3D, &
|
||||
CALL pw_pool%create_pw(coeff_rspace, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
IF (igrid /= auxbas_grid) THEN
|
||||
pw_aux => pw_pools(auxbas_grid)%pool
|
||||
CALL pw_pool_create_pw(pw_aux, coeff_gaux, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_aux%create_pw(coeff_gaux, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_transfer(v_rspace, coeff_gaux)
|
||||
CALL pw_copy(coeff_gaux, coeff_gspace)
|
||||
CALL pw_transfer(coeff_gspace, coeff_rspace)
|
||||
CALL pw_pool_give_back_pw(pw_aux, coeff_gaux)
|
||||
CALL pw_pool_create_pw(pw_aux, coeff_raux, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_aux%give_back_pw(coeff_gaux)
|
||||
CALL pw_aux%create_pw(coeff_raux, use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
fscale = coeff_rspace%pw_grid%dvol/coeff_raux%pw_grid%dvol
|
||||
CALL pw_scale(coeff_rspace, fscale)
|
||||
CALL pw_pool_give_back_pw(pw_aux, coeff_raux)
|
||||
CALL pw_aux%give_back_pw(coeff_raux)
|
||||
ELSE
|
||||
|
||||
IF (coeff_gspace%pw_grid%spherical) THEN
|
||||
|
|
@ -469,14 +466,14 @@ CONTAINS
|
|||
CALL pw_copy(v_rspace, coeff_rspace)
|
||||
END IF
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(pw_pool, coeff_gspace)
|
||||
CALL pw_pool%give_back_pw(coeff_gspace)
|
||||
|
||||
! Setup the rs grid at level igrid
|
||||
CALL rs_grid_create(rs_v, rs_desc)
|
||||
CALL rs_grid_zero(rs_v)
|
||||
CALL transfer_pw2rs(rs_v, coeff_rspace)
|
||||
|
||||
CALL pw_pool_give_back_pw(pw_pool, coeff_rspace)
|
||||
CALL pw_pool%give_back_pw(coeff_rspace)
|
||||
|
||||
! Now the potential is on the right grid => integration
|
||||
|
||||
|
|
|
|||
|
|
@ -13,8 +13,7 @@ MODULE qs_rho0_types
|
|||
pi,&
|
||||
rootpi
|
||||
USE memory_utilities, ONLY: reallocate
|
||||
USE pw_types, ONLY: pw_release,&
|
||||
pw_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
USE qs_grid_atom, ONLY: grid_atom_type
|
||||
USE qs_rho_atom_types, ONLY: rho_atom_coeff
|
||||
USE whittaker, ONLY: whittaker_c0a,&
|
||||
|
|
@ -376,12 +375,12 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
IF (ASSOCIATED(rho0%rho0_s_rs)) THEN
|
||||
CALL pw_release(rho0%rho0_s_rs)
|
||||
CALL rho0%rho0_s_rs%release()
|
||||
DEALLOCATE (rho0%rho0_s_rs)
|
||||
END IF
|
||||
|
||||
IF (ASSOCIATED(rho0%rho0_s_gs)) THEN
|
||||
CALL pw_release(rho0%rho0_s_gs)
|
||||
CALL rho0%rho0_s_gs%release()
|
||||
DEALLOCATE (rho0%rho0_s_gs)
|
||||
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -37,13 +37,11 @@ MODULE qs_rho_methods
|
|||
pw_copy,&
|
||||
pw_scale,&
|
||||
pw_zero
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_release,&
|
||||
pw_type
|
||||
USE qs_collocate_density, ONLY: calculate_drho_elec,&
|
||||
calculate_rho_elec
|
||||
|
|
@ -238,15 +236,15 @@ CONTAINS
|
|||
IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(rho_r)) THEN
|
||||
IF (ASSOCIATED(rho_r)) THEN
|
||||
DO i = 1, SIZE(rho_r)
|
||||
CALL pw_release(rho_r(i))
|
||||
CALL rho_r(i)%release()
|
||||
END DO
|
||||
DEALLOCATE (rho_r)
|
||||
END IF
|
||||
ALLOCATE (rho_r(nspins))
|
||||
CALL qs_rho_set(rho, rho_r=rho_r)
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
END IF
|
||||
|
||||
|
|
@ -254,15 +252,15 @@ CONTAINS
|
|||
IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(rho_g)) THEN
|
||||
IF (ASSOCIATED(rho_g)) THEN
|
||||
DO i = 1, SIZE(rho_g)
|
||||
CALL pw_release(rho_g(i))
|
||||
CALL rho_g(i)%release()
|
||||
END DO
|
||||
DEALLOCATE (rho_g)
|
||||
END IF
|
||||
ALLOCATE (rho_g(nspins))
|
||||
CALL qs_rho_set(rho, rho_g=rho_g)
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g(i), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g(i), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
END IF
|
||||
|
||||
|
|
@ -270,14 +268,14 @@ CONTAINS
|
|||
IF (dft_control%do_sccs) THEN
|
||||
IF (my_rebuild_grids .OR. (.NOT. ASSOCIATED(rho_r_sccs))) THEN
|
||||
IF (ASSOCIATED(rho_r_sccs)) THEN
|
||||
CALL pw_release(rho_r_sccs)
|
||||
CALL rho_r_sccs%release()
|
||||
DEALLOCATE (rho_r_sccs)
|
||||
END IF
|
||||
ALLOCATE (rho_r_sccs)
|
||||
CALL qs_rho_set(rho, rho_r_sccs=rho_r_sccs)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r_sccs, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r_sccs, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(rho_r_sccs)
|
||||
END IF
|
||||
END IF
|
||||
|
|
@ -289,7 +287,7 @@ CONTAINS
|
|||
IF (ASSOCIATED(drho_r)) THEN
|
||||
DO j = 1, SIZE(drho_r, 2)
|
||||
DO i = 1, SIZE(drho_r, 1)
|
||||
CALL pw_release(drho_r(i, j))
|
||||
CALL drho_r(i, j)%release()
|
||||
END DO
|
||||
END DO
|
||||
DEALLOCATE (drho_r)
|
||||
|
|
@ -298,8 +296,8 @@ CONTAINS
|
|||
CALL qs_rho_set(rho, drho_r=drho_r)
|
||||
DO j = 1, nspins
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_r(i, j), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_r(i, j), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -308,7 +306,7 @@ CONTAINS
|
|||
IF (ASSOCIATED(drho_g)) THEN
|
||||
DO j = 1, SIZE(drho_g, 2)
|
||||
DO i = 1, SIZE(drho_r, 1)
|
||||
CALL pw_release(drho_g(i, j))
|
||||
CALL drho_g(i, j)%release()
|
||||
END DO
|
||||
END DO
|
||||
DEALLOCATE (drho_g)
|
||||
|
|
@ -317,8 +315,8 @@ CONTAINS
|
|||
CALL qs_rho_set(rho, drho_g=drho_g)
|
||||
DO j = 1, nspins
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_g(i, j), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_g(i, j), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -330,15 +328,15 @@ CONTAINS
|
|||
IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(tau_r)) THEN
|
||||
IF (ASSOCIATED(tau_r)) THEN
|
||||
DO i = 1, SIZE(tau_r)
|
||||
CALL pw_release(tau_r(i))
|
||||
CALL tau_r(i)%release()
|
||||
END DO
|
||||
DEALLOCATE (tau_r)
|
||||
END IF
|
||||
ALLOCATE (tau_r(nspins))
|
||||
CALL qs_rho_set(rho, tau_r=tau_r)
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tau_r(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tau_r(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
END DO
|
||||
END IF
|
||||
|
||||
|
|
@ -346,15 +344,15 @@ CONTAINS
|
|||
IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(tau_g)) THEN
|
||||
IF (ASSOCIATED(tau_g)) THEN
|
||||
DO i = 1, SIZE(tau_g)
|
||||
CALL pw_release(tau_g(i))
|
||||
CALL tau_g(i)%release()
|
||||
END DO
|
||||
DEALLOCATE (tau_g)
|
||||
END IF
|
||||
ALLOCATE (tau_g(nspins))
|
||||
CALL qs_rho_set(rho, tau_g=tau_g)
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tau_g(i), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tau_g(i), &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
END IF
|
||||
END IF ! use_kinetic_energy_density
|
||||
|
|
@ -884,15 +882,15 @@ CONTAINS
|
|||
CALL qs_rho_set(rho_output, rho_r=rho_r_out)
|
||||
IF (mspin > nspins) THEN
|
||||
DO i = 1, mspin
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(rho_r_in(1), rho_r_out(i))
|
||||
CALL pw_scale(rho_r_out(i), ospin)
|
||||
END DO
|
||||
ELSE
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(rho_r_in(i), rho_r_out(i))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -906,17 +904,17 @@ CONTAINS
|
|||
CALL qs_rho_set(rho_output, rho_g=rho_g_out)
|
||||
IF (mspin > nspins) THEN
|
||||
DO i = 1, mspin
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(rho_g_in(1), rho_g_out(i))
|
||||
CALL pw_scale(rho_g_out(i), ospin)
|
||||
END DO
|
||||
ELSE
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(rho_g_in(i), rho_g_out(i))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -925,9 +923,9 @@ CONTAINS
|
|||
! SCCS
|
||||
IF (ASSOCIATED(rho_r_sccs_in)) THEN
|
||||
CALL qs_rho_set(rho_output, rho_r_sccs=rho_r_sccs_out)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r_sccs_out, &
|
||||
in_space=REALSPACE, &
|
||||
use_data=REALDATA3D)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r_sccs_out, &
|
||||
in_space=REALSPACE, &
|
||||
use_data=REALDATA3D)
|
||||
CALL pw_copy(rho_r_sccs_in, rho_r_sccs_out)
|
||||
END IF
|
||||
|
||||
|
|
@ -940,8 +938,8 @@ CONTAINS
|
|||
IF (mspin > nspins) THEN
|
||||
DO j = 1, mspin
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_r_out(i, j), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_r_out(i, j), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(drho_r_in(i, 1), drho_r_out(i, j))
|
||||
CALL pw_scale(drho_r_out(i, j), ospin)
|
||||
END DO
|
||||
|
|
@ -949,8 +947,8 @@ CONTAINS
|
|||
ELSE
|
||||
DO j = 1, nspins
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_r_out(i, j), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_r_out(i, j), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(drho_r_in(i, j), drho_r_out(i, j))
|
||||
END DO
|
||||
END DO
|
||||
|
|
@ -966,9 +964,9 @@ CONTAINS
|
|||
IF (mspin > nspins) THEN
|
||||
DO j = 1, mspin
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_g_out(i, j), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_g_out(i, j), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(drho_g_in(i, 1), drho_g_out(i, j))
|
||||
CALL pw_scale(drho_g_out(i, j), ospin)
|
||||
END DO
|
||||
|
|
@ -976,9 +974,9 @@ CONTAINS
|
|||
ELSE
|
||||
DO j = 1, nspins
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_g_out(i, j), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_g_out(i, j), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(drho_g_in(i, j), drho_g_out(i, j))
|
||||
END DO
|
||||
END DO
|
||||
|
|
@ -993,15 +991,15 @@ CONTAINS
|
|||
CALL qs_rho_set(rho_output, tau_r=tau_r_out)
|
||||
IF (mspin > nspins) THEN
|
||||
DO i = 1, mspin
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tau_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tau_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(tau_r_in(1), tau_r_out(i))
|
||||
CALL pw_scale(tau_r_out(i), ospin)
|
||||
END DO
|
||||
ELSE
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tau_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tau_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(tau_r_in(i), tau_r_out(i))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -1015,17 +1013,17 @@ CONTAINS
|
|||
CALL qs_rho_set(rho_output, tau_g=tau_g_out)
|
||||
IF (mspin > nspins) THEN
|
||||
DO i = 1, mspin
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tau_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tau_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(tau_g_in(1), tau_g_out(i))
|
||||
CALL pw_scale(tau_g_out(i), ospin)
|
||||
END DO
|
||||
ELSE
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tau_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tau_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(tau_g_in(i), tau_g_out(i))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -1348,8 +1346,8 @@ CONTAINS
|
|||
ALLOCATE (rho_r_out(nspins))
|
||||
CALL qs_rho_set(rho_output, rho_r=rho_r_out)
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(rho_r_in(i), rho_r_out(i))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -1359,9 +1357,9 @@ CONTAINS
|
|||
ALLOCATE (rho_g_out(nspins))
|
||||
CALL qs_rho_set(rho_output, rho_g=rho_g_out)
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(rho_g_in(i), rho_g_out(i))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -1369,9 +1367,9 @@ CONTAINS
|
|||
! SCCS
|
||||
IF (ASSOCIATED(rho_r_sccs_in)) THEN
|
||||
CALL qs_rho_set(rho_output, rho_r_sccs=rho_r_sccs_out)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, rho_r_sccs_out, &
|
||||
in_space=REALSPACE, &
|
||||
use_data=REALDATA3D)
|
||||
CALL auxbas_pw_pool%create_pw(rho_r_sccs_out, &
|
||||
in_space=REALSPACE, &
|
||||
use_data=REALDATA3D)
|
||||
CALL pw_copy(rho_r_sccs_in, rho_r_sccs_out)
|
||||
END IF
|
||||
|
||||
|
|
@ -1383,8 +1381,8 @@ CONTAINS
|
|||
CALL qs_rho_set(rho_output, drho_r=drho_r_out)
|
||||
DO j = 1, nspins
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_r_out(i, j), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_r_out(i, j), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(drho_r_in(i, j), drho_r_out(i, j))
|
||||
END DO
|
||||
END DO
|
||||
|
|
@ -1396,9 +1394,9 @@ CONTAINS
|
|||
CALL qs_rho_set(rho_output, drho_g=drho_g_out)
|
||||
DO j = 1, nspins
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, drho_g_out(i, j), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_g_out(i, j), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(drho_g_in(i, j), drho_g_out(i, j))
|
||||
END DO
|
||||
END DO
|
||||
|
|
@ -1414,8 +1412,8 @@ CONTAINS
|
|||
ALLOCATE (tau_r_out(nspins))
|
||||
CALL qs_rho_set(rho_output, tau_r=tau_r_out)
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tau_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tau_r_out(i), &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_copy(tau_r_in(i), tau_r_out(i))
|
||||
END DO
|
||||
END IF
|
||||
|
|
@ -1425,9 +1423,9 @@ CONTAINS
|
|||
ALLOCATE (tau_g_out(nspins))
|
||||
CALL qs_rho_set(rho_output, tau_g=tau_g_out)
|
||||
DO i = 1, nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, tau_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(tau_g_out(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_copy(tau_g_in(i), tau_g_out(i))
|
||||
END DO
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -24,10 +24,8 @@ MODULE qs_rho_types
|
|||
kpoint_transitional_type,&
|
||||
set_1d_pointer,&
|
||||
set_2d_pointer
|
||||
USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: pw_release,&
|
||||
pw_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE pw_types, ONLY: pw_type
|
||||
#include "./base/base_uses.f90"
|
||||
|
||||
IMPLICIT NONE
|
||||
|
|
@ -128,14 +126,14 @@ CONTAINS
|
|||
|
||||
IF (ASSOCIATED(rho_struct%rho_r)) THEN
|
||||
DO i = 1, SIZE(rho_struct%rho_r)
|
||||
CALL pw_release(rho_struct%rho_r(i))
|
||||
CALL rho_struct%rho_r(i)%release()
|
||||
END DO
|
||||
DEALLOCATE (rho_struct%rho_r)
|
||||
END IF
|
||||
IF (ASSOCIATED(rho_struct%drho_r)) THEN
|
||||
DO j = 1, SIZE(rho_struct%drho_r, 2)
|
||||
DO i = 1, SIZE(rho_struct%drho_r, 1)
|
||||
CALL pw_release(rho_struct%drho_r(i, j))
|
||||
CALL rho_struct%drho_r(i, j)%release()
|
||||
END DO
|
||||
END DO
|
||||
DEALLOCATE (rho_struct%drho_r)
|
||||
|
|
@ -143,31 +141,31 @@ CONTAINS
|
|||
IF (ASSOCIATED(rho_struct%drho_g)) THEN
|
||||
DO i = 1, SIZE(rho_struct%drho_g, 2)
|
||||
DO j = 1, SIZE(rho_struct%drho_g, 1)
|
||||
CALL pw_release(rho_struct%drho_g(i, j))
|
||||
CALL rho_struct%drho_g(i, j)%release()
|
||||
END DO
|
||||
END DO
|
||||
DEALLOCATE (rho_struct%drho_g)
|
||||
END IF
|
||||
IF (ASSOCIATED(rho_struct%tau_r)) THEN
|
||||
DO i = 1, SIZE(rho_struct%tau_r)
|
||||
CALL pw_release(rho_struct%tau_r(i))
|
||||
CALL rho_struct%tau_r(i)%release()
|
||||
END DO
|
||||
DEALLOCATE (rho_struct%tau_r)
|
||||
END IF
|
||||
IF (ASSOCIATED(rho_struct%rho_g)) THEN
|
||||
DO i = 1, SIZE(rho_struct%rho_g)
|
||||
CALL pw_release(rho_struct%rho_g(i))
|
||||
CALL rho_struct%rho_g(i)%release()
|
||||
END DO
|
||||
DEALLOCATE (rho_struct%rho_g)
|
||||
END IF
|
||||
IF (ASSOCIATED(rho_struct%tau_g)) THEN
|
||||
DO i = 1, SIZE(rho_struct%tau_g)
|
||||
CALL pw_release(rho_struct%tau_g(i))
|
||||
CALL rho_struct%tau_g(i)%release()
|
||||
END DO
|
||||
DEALLOCATE (rho_struct%tau_g)
|
||||
END IF
|
||||
IF (ASSOCIATED(rho_struct%rho_r_sccs)) THEN
|
||||
CALL pw_release(rho_struct%rho_r_sccs)
|
||||
CALL rho_struct%rho_r_sccs%release()
|
||||
DEALLOCATE (rho_struct%rho_r_sccs)
|
||||
END IF
|
||||
|
||||
|
|
@ -352,14 +350,14 @@ CONTAINS
|
|||
|
||||
IF (ASSOCIATED(rho_struct%rho_r)) THEN
|
||||
DO i = 1, SIZE(rho_struct%rho_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_struct%rho_r(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_struct%rho_r(i))
|
||||
END DO
|
||||
DEALLOCATE (rho_struct%rho_r)
|
||||
NULLIFY (rho_struct%rho_r)
|
||||
END IF
|
||||
IF (ASSOCIATED(rho_struct%rho_g)) THEN
|
||||
DO i = 1, SIZE(rho_struct%rho_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_struct%rho_g(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_struct%rho_g(i))
|
||||
END DO
|
||||
DEALLOCATE (rho_struct%rho_g)
|
||||
NULLIFY (rho_struct%rho_g)
|
||||
|
|
|
|||
129
src/qs_sccs.F
129
src/qs_sccs.F
|
|
@ -73,9 +73,7 @@ MODULE qs_sccs
|
|||
USE pw_poisson_types, ONLY: pw_poisson_analytic,&
|
||||
pw_poisson_mt,&
|
||||
pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
|
|
@ -271,10 +269,9 @@ CONTAINS
|
|||
! Retrieve the total electronic density in r-space
|
||||
BLOCK
|
||||
TYPE(pw_type) :: rho_elec
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_elec, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_elec, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
! Retrieve grid parameters
|
||||
ngpts = rho_elec%pw_grid%ngpts
|
||||
|
|
@ -291,14 +288,12 @@ CONTAINS
|
|||
tot_rho_elec = pw_integrate_function(rho_elec)
|
||||
|
||||
! Calculate the dielectric (smoothed) function of rho_elec in r-space
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
eps_elec, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
deps_elec, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(eps_elec, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(deps_elec, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
! Relative permittivity or dielectric constant of the solvent (medium)
|
||||
epsilon_solvent = sccs_control%epsilon_solvent
|
||||
SELECT CASE (sccs_control%method_id)
|
||||
|
|
@ -350,10 +345,9 @@ CONTAINS
|
|||
BLOCK
|
||||
TYPE(pw_type) :: theta, norm_drho_elec
|
||||
TYPE(pw_type), DIMENSION(3) :: drho_elec
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
theta, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(theta, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(theta)
|
||||
|
||||
! Calculate the (quantum) volume of the solute cavity
|
||||
|
|
@ -374,17 +368,15 @@ CONTAINS
|
|||
! Calculate the derivative of the electronic density in r-space
|
||||
! TODO: Could be retrieved from the QS environment
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
drho_elec(i), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(drho_elec(i), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
END DO
|
||||
CALL derive(rho_elec, drho_elec, sccs_derivative_fft, pw_env, input)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
norm_drho_elec, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(norm_drho_elec, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
! Calculate the norm of the gradient of the electronic density in r-space
|
||||
!$OMP PARALLEL DO DEFAULT(NONE) &
|
||||
|
|
@ -449,25 +441,24 @@ CONTAINS
|
|||
cavity_surface = pw_integrate_function(theta)
|
||||
|
||||
! Release storage
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, theta)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, norm_drho_elec)
|
||||
CALL auxbas_pw_pool%give_back_pw(theta)
|
||||
CALL auxbas_pw_pool%give_back_pw(norm_drho_elec)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, drho_elec(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(drho_elec(i))
|
||||
END DO
|
||||
END BLOCK
|
||||
|
||||
END IF ! epsilon_solvent > 1
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_elec)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_elec)
|
||||
END BLOCK
|
||||
|
||||
BLOCK
|
||||
TYPE(pw_type) :: rho_tot, phi_tot, rho_solute, rho_tot_zero
|
||||
! Retrieve the total charge density (core + elec) of the solute in r-space
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_solute, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_solute, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(rho_solute)
|
||||
CALL pw_transfer(rho_tot_gspace, rho_solute)
|
||||
tot_rho_solute = pw_integrate_function(rho_solute)
|
||||
|
|
@ -485,10 +476,9 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
! Reassign work storage to rho_tot_zero, because rho_elec is no longer needed
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_tot_zero, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot_zero, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
! Build the initial (rho_iter = 0) total charge density (solute plus polarisation) in r-space
|
||||
! eps_elec <- ln(eps_elec)
|
||||
|
|
@ -514,14 +504,13 @@ CONTAINS
|
|||
|
||||
! Build the derivative of LOG(eps_elec)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
dln_eps_elec(i), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dln_eps_elec(i), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(dln_eps_elec(i))
|
||||
END DO
|
||||
CALL derive(eps_elec, dln_eps_elec, sccs_control%derivative_method, pw_env, input)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, eps_elec)
|
||||
CALL auxbas_pw_pool%give_back_pw(eps_elec)
|
||||
|
||||
! Print header for the SCCS cycle
|
||||
IF (should_output .AND. (output_unit > 0)) THEN
|
||||
|
|
@ -550,24 +539,21 @@ CONTAINS
|
|||
|
||||
! Get storage for the derivative of the total potential (field) in r-space
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
dphi_tot(i), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dphi_tot(i), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
END DO
|
||||
|
||||
! Initialise the total charge density in r-space rho_tot with rho_tot_zero + rho_iter_zero
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_tot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_copy(rho_tot_zero, rho_tot)
|
||||
CALL pw_axpy(rho_pw_r_sccs, rho_tot)
|
||||
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
phi_tot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(phi_tot, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(phi_tot)
|
||||
|
||||
! Main SCCS iteration loop
|
||||
|
|
@ -657,9 +643,9 @@ CONTAINS
|
|||
END DO iter_loop
|
||||
|
||||
! Release work storage which is no longer needed
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_zero)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_zero)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dln_eps_elec(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(dln_eps_elec(i))
|
||||
END DO
|
||||
|
||||
! Optional output of the total charge density in cube file format
|
||||
|
|
@ -713,9 +699,9 @@ CONTAINS
|
|||
! Calculate the Hartree energy and potential of the solute only
|
||||
BLOCK
|
||||
TYPE(pw_type) :: phi_solute
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, phi_solute, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(phi_solute, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(phi_solute)
|
||||
CALL pw_poisson_solve(poisson_env=poisson_env, &
|
||||
density=rho_solute, &
|
||||
|
|
@ -725,7 +711,7 @@ CONTAINS
|
|||
! Calculate the polarisation potential (store it in phi_tot)
|
||||
! phi_pol = phi_tot - phi_solute
|
||||
CALL pw_axpy(phi_solute, phi_tot, alpha=-1.0_dp)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, phi_solute)
|
||||
CALL auxbas_pw_pool%give_back_pw(phi_solute)
|
||||
END BLOCK
|
||||
|
||||
! Optional output of the SCCS polarisation potential in cube file format
|
||||
|
|
@ -791,9 +777,9 @@ CONTAINS
|
|||
|
||||
! Calculate SCCS polarisation energy
|
||||
energy%sccs_pol = 0.5_dp*pw_integral_ab(rho_solute, phi_tot)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_solute)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, phi_tot)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_solute)
|
||||
CALL auxbas_pw_pool%give_back_pw(phi_tot)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot)
|
||||
END BLOCK
|
||||
|
||||
! Calculate additional solvation terms
|
||||
|
|
@ -832,9 +818,9 @@ CONTAINS
|
|||
END DO
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, deps_elec)
|
||||
CALL auxbas_pw_pool%give_back_pw(deps_elec)
|
||||
DO i = 1, 3
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dphi_tot(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(dphi_tot(i))
|
||||
END DO
|
||||
|
||||
! Release the SCCS printout environment
|
||||
|
|
@ -1046,10 +1032,9 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
! Get work storage for the 1d grids in g-space (derivative calculation)
|
||||
DO i = 1, SIZE(work_g1d)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
work_g1d(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(work_g1d(i), &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
END DO
|
||||
END SELECT
|
||||
|
||||
|
|
@ -1083,7 +1068,7 @@ CONTAINS
|
|||
CALL rs_grid_release_descriptor(rs_desc)
|
||||
CASE (sccs_derivative_fft)
|
||||
DO i = 1, SIZE(work_g1d)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, work_g1d(i))
|
||||
CALL auxbas_pw_pool%give_back_pw(work_g1d(i))
|
||||
END DO
|
||||
END SELECT
|
||||
|
||||
|
|
|
|||
11
src/qs_scf.F
11
src/qs_scf.F
|
|
@ -101,8 +101,7 @@ MODULE qs_scf
|
|||
restart_preconditioner
|
||||
USE pw_env_types, ONLY: pw_env_get,&
|
||||
pw_env_type
|
||||
USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
|
||||
pw_pool_type
|
||||
USE pw_pool_types, ONLY: pw_pool_type
|
||||
USE qs_block_davidson_types, ONLY: block_davidson_deallocate
|
||||
USE qs_cdft_scf_utils, ONLY: build_diagonal_jacobian,&
|
||||
create_tmp_logger,&
|
||||
|
|
@ -1163,25 +1162,25 @@ CONTAINS
|
|||
CALL get_qs_env(qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
DO iatom = 1, SIZE(cdft_control%group)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%group(iatom)%weight)
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
|
||||
DEALLOCATE (cdft_control%group(iatom)%weight)
|
||||
END DO
|
||||
IF (cdft_control%atomic_charges) THEN
|
||||
DO iatom = 1, cdft_control%natoms
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%charge(iatom))
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
|
||||
END DO
|
||||
DEALLOCATE (cdft_control%charge)
|
||||
END IF
|
||||
IF (cdft_control%type == outer_scf_becke_constraint .AND. &
|
||||
cdft_control%becke_control%cavity_confine) THEN
|
||||
IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%becke_control%cavity)
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
|
||||
ELSE
|
||||
DEALLOCATE (cdft_control%becke_control%cavity_mat)
|
||||
END IF
|
||||
ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
|
||||
IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
|
||||
CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
|
||||
END IF
|
||||
END IF
|
||||
IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
|
||||
|
|
|
|||
|
|
@ -117,9 +117,7 @@ MODULE qs_scf_post_gpw
|
|||
USE pw_poisson_methods, ONLY: pw_poisson_solve
|
||||
USE pw_poisson_types, ONLY: pw_poisson_implicit,&
|
||||
pw_poisson_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
|
|
@ -453,12 +451,12 @@ CONTAINS
|
|||
IF (((do_mo_cubes .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
END IF
|
||||
|
||||
! Makes the MOs eigenstates, computes eigenvalues, write cubes
|
||||
|
|
@ -726,8 +724,8 @@ CONTAINS
|
|||
|
||||
! Deallocate grids needed to compute wavefunctions
|
||||
IF (((do_mo_cubes .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_g)
|
||||
END IF
|
||||
|
||||
! Destroy the localization environment
|
||||
|
|
@ -1480,9 +1478,9 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
pw_pools=pw_pools)
|
||||
DO ispin = 1, dft_control%nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, elf_r(ispin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(elf_r(ispin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(elf_r(ispin))
|
||||
END DO
|
||||
|
||||
|
|
@ -1522,7 +1520,7 @@ CONTAINS
|
|||
stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
|
||||
CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%ELF_CUBE", mpi_io=mpi_io)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, elf_r(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
|
||||
END DO
|
||||
|
||||
! deallocate
|
||||
|
|
@ -1824,15 +1822,15 @@ CONTAINS
|
|||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_copy(rho_r(1), wf_r)
|
||||
CALL pw_axpy(rho_r(2), wf_r, alpha=-1._dp)
|
||||
total_abs_spin_dens = pw_integrate_function(wf_r, oprt="ABS")
|
||||
IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='(/,(T3,A,T61,F20.10))') &
|
||||
"Integrated absolute spin density : ", total_abs_spin_dens
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
!
|
||||
! XXX Fix Me XXX
|
||||
! should be extended to the case where added MOs are present
|
||||
|
|
@ -1967,9 +1965,9 @@ CONTAINS
|
|||
rho0_s_gs=rho0_s_gs)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
IF (dft_control%qs_control%gapw) THEN
|
||||
CALL pw_transfer(rho0_s_gs, wf_r)
|
||||
IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
|
||||
|
|
@ -1991,7 +1989,7 @@ CONTAINS
|
|||
stride=section_get_ivals(dft_section, "PRINT%TOT_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
|
||||
CALL cp_print_key_finished_output(unit_nr, logger, input, &
|
||||
"DFT%PRINT%TOT_DENSITY_CUBE", mpi_io=mpi_io)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
END IF
|
||||
|
||||
! Write cube file with electron density
|
||||
|
|
@ -2131,15 +2129,13 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env=pw_env, &
|
||||
auxbas_pw_pool=auxbas_pw_pool, &
|
||||
pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
|
||||
pw=rho_elec_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(rho_elec_rspace)
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
|
||||
pw=rho_elec_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=rho_elec_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_zero(rho_elec_gspace)
|
||||
CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
|
||||
dr=dr, &
|
||||
|
|
@ -2225,8 +2221,8 @@ CONTAINS
|
|||
CALL cp_print_key_finished_output(unit_nr, logger, input, &
|
||||
"DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_elec_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_elec_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_elec_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
|
||||
ELSE
|
||||
IF (dft_control%nspins > 1) THEN
|
||||
CALL get_qs_env(qs_env=qs_env, &
|
||||
|
|
@ -2234,10 +2230,9 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env=pw_env, &
|
||||
auxbas_pw_pool=auxbas_pw_pool, &
|
||||
pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
|
||||
pw=rho_elec_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_copy(rho_r(1), rho_elec_rspace)
|
||||
CALL pw_axpy(rho_r(2), rho_elec_rspace)
|
||||
filename = "ELECTRON_DENSITY"
|
||||
|
|
@ -2284,7 +2279,7 @@ CONTAINS
|
|||
stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
|
||||
CALL cp_print_key_finished_output(unit_nr, logger, input, &
|
||||
"DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_elec_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
|
||||
ELSE
|
||||
filename = "ELECTRON_DENSITY"
|
||||
mpi_io = .TRUE.
|
||||
|
|
@ -2324,9 +2319,9 @@ CONTAINS
|
|||
pw_env=pw_env, &
|
||||
v_hartree_rspace=v_hartree_rspace)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, aux_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(aux_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
append_cube = section_get_lval(input, "DFT%PRINT%V_HARTREE_CUBE%APPEND")
|
||||
my_pos_cube = "REWIND"
|
||||
|
|
@ -2349,7 +2344,7 @@ CONTAINS
|
|||
CALL cp_print_key_finished_output(unit_nr, logger, input, &
|
||||
"DFT%PRINT%V_HARTREE_CUBE", mpi_io=mpi_io)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, aux_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(aux_r)
|
||||
END IF
|
||||
|
||||
! Print the external potential
|
||||
|
|
@ -2358,9 +2353,9 @@ CONTAINS
|
|||
IF (dft_control%apply_external_potential) THEN
|
||||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, vee=vee)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, aux_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(aux_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
|
||||
append_cube = section_get_lval(input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE%APPEND")
|
||||
my_pos_cube = "REWIND"
|
||||
|
|
@ -2380,7 +2375,7 @@ CONTAINS
|
|||
CALL cp_print_key_finished_output(unit_nr, logger, input, &
|
||||
"DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", mpi_io=mpi_io)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, aux_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(aux_r)
|
||||
END IF
|
||||
END IF
|
||||
|
||||
|
|
@ -2390,12 +2385,12 @@ CONTAINS
|
|||
|
||||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, aux_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, aux_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(aux_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(aux_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
append_cube = section_get_lval(input, "DFT%PRINT%EFIELD_CUBE%APPEND")
|
||||
my_pos_cube = "REWIND"
|
||||
|
|
@ -2427,8 +2422,8 @@ CONTAINS
|
|||
"DFT%PRINT%EFIELD_CUBE", mpi_io=mpi_io)
|
||||
END DO
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, aux_r)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, aux_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(aux_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(aux_g)
|
||||
END IF
|
||||
|
||||
! Write cube files from the local energy
|
||||
|
|
@ -2595,10 +2590,9 @@ CONTAINS
|
|||
pw_pools=pw_pools)
|
||||
NULLIFY (mb_rho)
|
||||
ALLOCATE (mb_rho)
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
|
||||
pw=mb_rho, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=mb_rho, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_copy(rho_r(1), mb_rho)
|
||||
CALL pw_axpy(rho_r(2), mb_rho)
|
||||
!CALL voronoi_analysis(qs_env, rho_elec_rspace, print_key, unit_nr)
|
||||
|
|
@ -2628,7 +2622,7 @@ CONTAINS
|
|||
unit_nr_voro, qs_env, mb_rho)
|
||||
|
||||
IF (dft_control%nspins > 1) THEN
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, mb_rho)
|
||||
CALL auxbas_pw_pool%give_back_pw(mb_rho)
|
||||
DEALLOCATE (mb_rho)
|
||||
END IF
|
||||
|
||||
|
|
@ -2915,7 +2909,7 @@ CONTAINS
|
|||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
|
||||
CALL qs_subsys_get(subsys, particles=particles)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, eden, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(eden, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
!
|
||||
CALL qs_local_energy(qs_env, eden)
|
||||
!
|
||||
|
|
@ -2946,7 +2940,7 @@ CONTAINS
|
|||
CALL cp_print_key_finished_output(unit_nr, logger, input, &
|
||||
"DFT%PRINT%LOCAL_ENERGY_CUBE", mpi_io=mpi_io)
|
||||
!
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, eden)
|
||||
CALL auxbas_pw_pool%give_back_pw(eden)
|
||||
END IF
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -2991,7 +2985,7 @@ CONTAINS
|
|||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
|
||||
CALL qs_subsys_get(subsys, particles=particles)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, stress, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(stress, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
!
|
||||
! use beta=0: kinetic energy density in symmetric form
|
||||
beta = 0.0_dp
|
||||
|
|
@ -3025,7 +3019,7 @@ CONTAINS
|
|||
CALL cp_print_key_finished_output(unit_nr, logger, input, &
|
||||
"DFT%PRINT%LOCAL_STRESS_CUBE", mpi_io=mpi_io)
|
||||
!
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, stress)
|
||||
CALL auxbas_pw_pool%give_back_pw(stress)
|
||||
END IF
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
@ -3089,7 +3083,7 @@ CONTAINS
|
|||
extension=".cube", middle_name="DIELECTRIC_CONSTANT", file_position=my_pos_cube, &
|
||||
mpi_io=mpi_io)
|
||||
CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, aux_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(aux_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
|
||||
SELECT CASE (boundary_condition)
|
||||
|
|
@ -3109,7 +3103,7 @@ CONTAINS
|
|||
CALL cp_print_key_finished_output(unit_nr, logger, input, &
|
||||
"DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", mpi_io=mpi_io)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, aux_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(aux_r)
|
||||
END IF
|
||||
|
||||
! Write Dirichlet constraint charges into a cube file
|
||||
|
|
@ -3137,7 +3131,7 @@ CONTAINS
|
|||
extension=".cube", middle_name="dirichlet_cstr_charge", file_position=my_pos_cube, &
|
||||
mpi_io=mpi_io)
|
||||
CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, aux_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(aux_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
|
||||
boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
|
||||
SELECT CASE (boundary_condition)
|
||||
|
|
@ -3157,7 +3151,7 @@ CONTAINS
|
|||
CALL cp_print_key_finished_output(unit_nr, logger, input, &
|
||||
"DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", mpi_io=mpi_io)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, aux_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(aux_r)
|
||||
END IF
|
||||
|
||||
! Write Dirichlet type constranits into cube files
|
||||
|
|
@ -3180,7 +3174,7 @@ CONTAINS
|
|||
tile_cubes = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%TILE_CUBES")
|
||||
|
||||
CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, aux_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(aux_r, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(aux_r)
|
||||
|
||||
IF (tile_cubes) THEN
|
||||
|
|
@ -3209,7 +3203,7 @@ CONTAINS
|
|||
! a single cube file
|
||||
NULLIFY (dirichlet_tile)
|
||||
ALLOCATE (dirichlet_tile)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, dirichlet_tile, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(dirichlet_tile, use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_zero(dirichlet_tile)
|
||||
mpi_io = .TRUE.
|
||||
unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
|
||||
|
|
@ -3230,11 +3224,11 @@ CONTAINS
|
|||
mpi_io=mpi_io)
|
||||
CALL cp_print_key_finished_output(unit_nr, logger, input, &
|
||||
"DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, dirichlet_tile)
|
||||
CALL auxbas_pw_pool%give_back_pw(dirichlet_tile)
|
||||
DEALLOCATE (dirichlet_tile)
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, aux_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(aux_r)
|
||||
END IF
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
@ -3388,14 +3382,12 @@ CONTAINS
|
|||
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
|
||||
poisson_env=poisson_env)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, &
|
||||
rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(v_hartree_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
|
||||
CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
|
||||
|
|
@ -3404,8 +3396,8 @@ CONTAINS
|
|||
CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
|
||||
CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
|
||||
END IF
|
||||
|
||||
END SUBROUTINE update_hartree_with_mp2
|
||||
|
|
|
|||
|
|
@ -90,9 +90,7 @@ MODULE qs_scf_post_tb
|
|||
pw_green_release,&
|
||||
pw_poisson_analytic,&
|
||||
pw_poisson_parameter_type
|
||||
USE pw_pool_types, ONLY: pw_pool_create_pw,&
|
||||
pw_pool_give_back_pw,&
|
||||
pw_pool_p_type,&
|
||||
USE pw_pool_types, ONLY: pw_pool_p_type,&
|
||||
pw_pool_type
|
||||
USE pw_types, ONLY: COMPLEXDATA1D,&
|
||||
REALDATA3D,&
|
||||
|
|
@ -1060,10 +1058,9 @@ CONTAINS
|
|||
CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
|
||||
BLOCK
|
||||
TYPE(pw_type) :: rho_elec_rspace
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
|
||||
pw=rho_elec_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_copy(rho_r(1), rho_elec_rspace)
|
||||
CALL pw_axpy(rho_r(2), rho_elec_rspace)
|
||||
filename = "ELECTRON_DENSITY"
|
||||
|
|
@ -1106,7 +1103,7 @@ CONTAINS
|
|||
particles=particles, &
|
||||
stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
|
||||
CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_elec_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
|
||||
END BLOCK
|
||||
ELSE
|
||||
IF (iounit > 0) THEN
|
||||
|
|
@ -1218,10 +1215,9 @@ CONTAINS
|
|||
|
||||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
|
||||
pw=rho_core, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=rho_core, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL calculate_rho_core(rho_core, total_rho_core_rspace, qs_env)
|
||||
|
||||
IF (iounit > 0) THEN
|
||||
|
|
@ -1231,8 +1227,8 @@ CONTAINS
|
|||
"Integrated core density:", total_rho_core_rspace
|
||||
END IF
|
||||
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, pw=rho_tot_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=rho_tot_rspace, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_transfer(rho_core, rho_tot_rspace)
|
||||
DO ispin = 1, dft_control%nspins
|
||||
CALL pw_axpy(rho_r(ispin), rho_tot_rspace)
|
||||
|
|
@ -1261,8 +1257,8 @@ CONTAINS
|
|||
IF (my_v_hartree .OR. my_efield) THEN
|
||||
BLOCK
|
||||
TYPE(pw_type) :: rho_tot_gspace
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, pw=rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=rho_tot_gspace, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL pw_transfer(rho_tot_rspace, rho_tot_gspace)
|
||||
poisson_params%solver = pw_poisson_analytic
|
||||
poisson_params%periodic = cell%perd
|
||||
|
|
@ -1276,8 +1272,8 @@ CONTAINS
|
|||
CALL pw_green_release(green_fft, auxbas_pw_pool)
|
||||
END BLOCK
|
||||
IF (my_v_hartree) THEN
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, pw=vhartree, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=vhartree, &
|
||||
use_data=REALDATA3D, in_space=REALSPACE)
|
||||
CALL pw_transfer(rho_tot_gspace, vhartree)
|
||||
filename = "V_HARTREE"
|
||||
mpi_io = .TRUE.
|
||||
|
|
@ -1297,11 +1293,11 @@ CONTAINS
|
|||
particles=particles, &
|
||||
stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
|
||||
CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vhartree)
|
||||
CALL auxbas_pw_pool%give_back_pw(vhartree)
|
||||
END IF
|
||||
IF (my_efield) THEN
|
||||
CALL pw_pool_create_pw(pool=auxbas_pw_pool, pw=vhartree, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(pw=vhartree, &
|
||||
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
|
||||
udvol = 1.0_dp/rho_tot_rspace%pw_grid%dvol
|
||||
DO id = 1, 3
|
||||
CALL pw_transfer(rho_tot_gspace, vhartree)
|
||||
|
|
@ -1330,14 +1326,14 @@ CONTAINS
|
|||
stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
|
||||
CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
|
||||
END DO
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, vhartree)
|
||||
CALL auxbas_pw_pool%give_back_pw(vhartree)
|
||||
END IF
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_gspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
|
||||
END BLOCK
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_rspace)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_core)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_tot_rspace)
|
||||
CALL auxbas_pw_pool%give_back_pw(rho_core)
|
||||
|
||||
END SUBROUTINE print_density_cubes
|
||||
|
||||
|
|
@ -1396,9 +1392,9 @@ CONTAINS
|
|||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
|
||||
DO ispin = 1, dft_control%nspins
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, elf_r(ispin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(elf_r(ispin), &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_zero(elf_r(ispin))
|
||||
END DO
|
||||
|
||||
|
|
@ -1434,7 +1430,7 @@ CONTAINS
|
|||
stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
|
||||
CALL cp_print_key_finished_output(unit_nr, logger, elf_section, '', mpi_io=mpi_io)
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, elf_r(ispin))
|
||||
CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
|
||||
END DO
|
||||
|
||||
DEALLOCATE (elf_r)
|
||||
|
|
@ -1518,12 +1514,12 @@ CONTAINS
|
|||
|
||||
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_r, &
|
||||
use_data=REALDATA3D, &
|
||||
in_space=REALSPACE)
|
||||
CALL auxbas_pw_pool%create_pw(wf_g, &
|
||||
use_data=COMPLEXDATA1D, &
|
||||
in_space=RECIPROCALSPACE)
|
||||
|
||||
CALL get_qs_env(qs_env, subsys=subsys)
|
||||
CALL qs_subsys_get(subsys, particles=particles)
|
||||
|
|
@ -1595,8 +1591,8 @@ CONTAINS
|
|||
END DO
|
||||
END IF
|
||||
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
|
||||
CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_g)
|
||||
CALL auxbas_pw_pool%give_back_pw(wf_r)
|
||||
IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
|
||||
|
||||
END SUBROUTINE print_mo_cubes
|
||||
|
|
|
|||
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Add table
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Reference in a new issue