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Fix Gmix_p (#1630)
* G-space mixing with gapw needs the mixing of local but not of the density matrix, that part was wrong and has been removed * Unused variables have been removed * references adjusted after fix of gmix_p * More unused variables have been removed
This commit is contained in:
marcella
GitHub
parent
ada8cada2f
commit
8aa03c55cc
4 changed files with 29 additions and 275 deletions
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@ -13,10 +13,6 @@
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! **************************************************************************************************
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MODULE qs_density_mixing_types
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USE ao_util, ONLY: exp_radius
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USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
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USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,&
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dbcsr_p_type,&
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dbcsr_type
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USE input_constants, ONLY: broy_mix,&
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broy_mix_new,&
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direct_p_mix,&
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@ -89,10 +85,6 @@ MODULE qs_density_mixing_types
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TYPE(cp_1d_z_p_type), DIMENSION(:), POINTER :: last_res, rhoin, rhoin_old
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TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: delta_res, u_vec, z_vec
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TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: drho_buffer, rhoin_buffer, res_buffer
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TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_in, rho_ao_in_old, rho_ao_lastres
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TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: rho_ao_in_buffer
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TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: rho_ao_res_buffer
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TYPE(dbcsr_type), POINTER :: rho_ao_mix, rho_ao_res
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!
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TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_lastres, cpc_s_lastres
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TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_in, cpc_s_in
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@ -171,13 +163,6 @@ CONTAINS
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NULLIFY (mixing_store%dcpc_s_in)
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NULLIFY (mixing_store%cpc_h_lastres)
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NULLIFY (mixing_store%cpc_s_lastres)
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NULLIFY (mixing_store%rho_ao_in)
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NULLIFY (mixing_store%rho_ao_in_old)
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NULLIFY (mixing_store%rho_ao_in_buffer)
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NULLIFY (mixing_store%rho_ao_lastres)
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NULLIFY (mixing_store%rho_ao_res_buffer)
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NULLIFY (mixing_store%rho_ao_mix)
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NULLIFY (mixing_store%rho_ao_res)
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NULLIFY (mixing_store%cpc_h_in_buffer)
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NULLIFY (mixing_store%cpc_s_in_buffer)
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NULLIFY (mixing_store%cpc_h_res_buffer)
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@ -449,28 +434,6 @@ CONTAINS
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DEALLOCATE (mixing_store%z_vec)
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END IF
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IF (ASSOCIATED(mixing_store%rho_ao_in)) THEN
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CALL dbcsr_deallocate_matrix_set(mixing_store%rho_ao_in)
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END IF
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IF (ASSOCIATED(mixing_store%rho_ao_in_old)) THEN
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CALL dbcsr_deallocate_matrix_set(mixing_store%rho_ao_in_old)
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END IF
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IF (ASSOCIATED(mixing_store%rho_ao_lastres)) THEN
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CALL dbcsr_deallocate_matrix_set(mixing_store%rho_ao_lastres)
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END IF
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IF (ASSOCIATED(mixing_store%rho_ao_in_buffer)) THEN
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CALL dbcsr_deallocate_matrix_set(mixing_store%rho_ao_in_buffer)
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END IF
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IF (ASSOCIATED(mixing_store%rho_ao_res_buffer)) THEN
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CALL dbcsr_deallocate_matrix_set(mixing_store%rho_ao_res_buffer)
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END IF
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IF (ASSOCIATED(mixing_store%rho_ao_mix)) THEN
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CALL dbcsr_deallocate_matrix(mixing_store%rho_ao_mix)
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END IF
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IF (ASSOCIATED(mixing_store%rho_ao_res)) THEN
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CALL dbcsr_deallocate_matrix(mixing_store%rho_ao_res)
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END IF
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DEALLOCATE (mixing_store)
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END IF
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NULLIFY (mixing_store)
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@ -10,11 +10,6 @@ MODULE qs_gspace_mixing
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USE cp_control_types, ONLY: dft_control_type
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USE cp_para_types, ONLY: cp_para_env_type
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USE dbcsr_api, ONLY: dbcsr_add,&
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dbcsr_copy,&
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dbcsr_p_type,&
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dbcsr_set,&
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dbcsr_type
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USE kinds, ONLY: dp
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USE mathlib, ONLY: invert_matrix
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USE message_passing, ONLY: mp_sum
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@ -44,7 +39,6 @@ MODULE qs_gspace_mixing
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USE qs_rho_atom_types, ONLY: rho_atom_type
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USE qs_rho_types, ONLY: qs_rho_get,&
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qs_rho_type
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USE qs_scf_methods, ONLY: cp_sm_mix
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#include "./base/base_uses.f90"
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IMPLICIT NONE
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@ -82,12 +76,11 @@ CONTAINS
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CHARACTER(len=*), PARAMETER :: routineN = 'gspace_mixing'
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INTEGER :: handle, i, iatom, ig, ispin, natom, ng, &
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INTEGER :: handle, iatom, ig, ispin, natom, ng, &
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nimg, nspin
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LOGICAL :: gapw
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REAL(dp) :: alpha
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REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
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TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
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TYPE(dft_control_type), POINTER :: dft_control
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TYPE(pw_env_type), POINTER :: pw_env
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TYPE(pw_p_type) :: rho_tmp
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@ -102,8 +95,8 @@ CONTAINS
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dft_control%qs_control%semi_empirical)) THEN
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CPASSERT(ASSOCIATED(mixing_store))
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NULLIFY (auxbas_pw_pool, rho_ao_kp, rho_atom, rho_g, rho_r, tot_rho_r)
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CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g, rho_r=rho_r, tot_rho_r=tot_rho_r)
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NULLIFY (auxbas_pw_pool, rho_atom, rho_g, rho_r, tot_rho_r)
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CALL qs_rho_get(rho, rho_g=rho_g, rho_r=rho_r, tot_rho_r=tot_rho_r)
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nspin = SIZE(rho_g, 1)
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nimg = dft_control%nimages
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@ -132,11 +125,6 @@ CONTAINS
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DO ig = 1, ng
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mixing_store%rhoin(ispin)%cc(ig) = rho_g(ispin)%pw%cc(ig)
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END DO
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IF (mixing_store%gmix_p) THEN
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DO i = 1, nimg
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CALL dbcsr_copy(mixing_store%rho_ao_in(ispin, i)%matrix, rho_ao_kp(ispin, i)%matrix)
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END DO
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END IF
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END DO
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IF (mixing_store%gmix_p .AND. gapw) THEN
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CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
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@ -164,10 +152,10 @@ CONTAINS
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END IF
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IF ((iter_count + 1 - mixing_store%nskip_mixing) <= mixing_store%n_simple_mix) THEN
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CALL gmix_potential_only(qs_env, mixing_store, rho, para_env)
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CALL gmix_potential_only(qs_env, mixing_store, rho)
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mixing_store%iter_method = "Kerker"
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ELSEIF (mixing_method == gspace_mixing_nr) THEN
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CALL gmix_potential_only(qs_env, mixing_store, rho, para_env)
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CALL gmix_potential_only(qs_env, mixing_store, rho)
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mixing_store%iter_method = "Kerker"
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ELSEIF (mixing_method == pulay_mixing_nr) THEN
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CALL pulay_mixing(qs_env, mixing_store, rho, para_env)
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@ -209,27 +197,24 @@ CONTAINS
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!> \param qs_env ...
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!> \param mixing_store ...
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!> \param rho ...
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!> \param para_env ...
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!> \par History
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!> 02.2009
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!> \author MI
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! **************************************************************************************************
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SUBROUTINE gmix_potential_only(qs_env, mixing_store, rho, para_env)
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SUBROUTINE gmix_potential_only(qs_env, mixing_store, rho)
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TYPE(qs_environment_type), POINTER :: qs_env
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TYPE(mixing_storage_type), POINTER :: mixing_store
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TYPE(qs_rho_type), POINTER :: rho
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TYPE(cp_para_env_type), POINTER :: para_env
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CHARACTER(len=*), PARAMETER :: routineN = 'gmix_potential_only'
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COMPLEX(dp), DIMENSION(:), POINTER :: cc_new
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INTEGER :: handle, iatom, ic, ig, ispin, natom, ng, &
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INTEGER :: handle, iatom, ig, ispin, natom, ng, &
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nspin
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LOGICAL :: gapw
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REAL(dp) :: alpha, f_mix, tmp
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TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s, rho_ao_kp
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REAL(dp) :: alpha, f_mix
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TYPE(dft_control_type), POINTER :: dft_control
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TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_g
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TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
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@ -238,10 +223,10 @@ CONTAINS
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CPASSERT(ASSOCIATED(mixing_store%kerker_factor))
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CALL timeset(routineN, handle)
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NULLIFY (cc_new, dft_control, rho_ao_kp, rho_atom, rho_g)
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NULLIFY (cc_new, dft_control, rho_atom, rho_g)
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CALL get_qs_env(qs_env, dft_control=dft_control, matrix_s_kp=matrix_s)
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CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g)
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CALL get_qs_env(qs_env, dft_control=dft_control)
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CALL qs_rho_get(rho, rho_g=rho_g)
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nspin = SIZE(rho_g, 1)
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ng = SIZE(rho_g(1)%pw%pw_grid%gsq)
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@ -262,16 +247,6 @@ CONTAINS
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mixing_store%rhoin(ispin)%cc(ig) = cc_new(ig)
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END DO
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IF (mixing_store%gmix_p) THEN
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DO ic = 1, SIZE(rho_ao_kp, 2)
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CALL cp_sm_mix(m1=rho_ao_kp(ispin, ic)%matrix, &
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m2=mixing_store%rho_ao_in(ispin, ic)%matrix, &
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p_mix=alpha, &
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delta=tmp, &
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para_env=para_env)
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CALL dbcsr_copy(mixing_store%rho_ao_in(ispin, ic)%matrix, rho_ao_kp(ispin, ic)%matrix)
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END DO
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END IF
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END DO
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IF (mixing_store%gmix_p .AND. gapw) THEN
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@ -320,27 +295,25 @@ CONTAINS
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CHARACTER(len=*), PARAMETER :: routineN = 'pulay_mixing'
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COMPLEX(dp), ALLOCATABLE, DIMENSION(:) :: cc_mix
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INTEGER :: handle, i, iatom, ib, ibb, ic, ig, &
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ispin, jb, n1, n2, natom, nb, nb1, &
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nbuffer, ng, nspin
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INTEGER :: handle, i, iatom, ib, ibb, ig, ispin, &
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jb, n1, n2, natom, nb, nb1, nbuffer, &
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ng, nspin
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LOGICAL :: gapw
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REAL(dp) :: alpha_kerker, alpha_pulay, beta, f_mix, &
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inv_err, norm, norm_c_inv, vol
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REAL(dp), ALLOCATABLE, DIMENSION(:) :: alpha_c, ev
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REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: a, b, c, c_inv, cpc_h_mix, cpc_s_mix
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TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
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TYPE(dbcsr_type), POINTER :: rho_ao_mix
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TYPE(dft_control_type), POINTER :: dft_control
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TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_g
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TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
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CPASSERT(ASSOCIATED(mixing_store%res_buffer))
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CPASSERT(ASSOCIATED(mixing_store%rhoin_buffer))
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NULLIFY (dft_control, rho_ao_mix, rho_ao_kp, rho_atom, rho_g)
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NULLIFY (dft_control, rho_atom, rho_g)
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CALL timeset(routineN, handle)
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CALL get_qs_env(qs_env, dft_control=dft_control)
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CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g)
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CALL qs_rho_get(rho, rho_g=rho_g)
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nspin = SIZE(rho_g, 1)
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ng = SIZE(mixing_store%res_buffer(1, 1)%cc)
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vol = rho_g(1)%pw%pw_grid%vol
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@ -400,7 +373,6 @@ CONTAINS
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mixing_store%pulay_matrix(jb, ib) = mixing_store%pulay_matrix(jb, ib)*vol*vol
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mixing_store%pulay_matrix(ib, jb) = mixing_store%pulay_matrix(jb, ib)
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END DO
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IF (nb == 1) THEN
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DO ig = 1, ng
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f_mix = alpha_kerker*mixing_store%kerker_factor(ig)
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@ -411,18 +383,6 @@ CONTAINS
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mixing_store%rhoin_buffer(ibb, ispin)%cc(ig) = rho_g(ispin)%pw%cc(ig)
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END DO
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IF (mixing_store%gmix_p) THEN
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DO ic = 1, SIZE(rho_ao_kp, 2)
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CALL dbcsr_copy(mixing_store%rho_ao_res_buffer(ispin, ic, ib)%matrix, rho_ao_kp(ispin, ic)%matrix)
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CALL dbcsr_add(matrix_a=mixing_store%rho_ao_res_buffer(ispin, ic, ib)%matrix, alpha_scalar=1.0_dp, &
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matrix_b=mixing_store%rho_ao_in(ispin, ic)%matrix, beta_scalar=-1.0_dp)
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CALL dbcsr_add(matrix_a=rho_ao_kp(ispin, ic)%matrix, alpha_scalar=alpha_kerker, &
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matrix_b=mixing_store%rho_ao_in(ispin, ic)%matrix, &
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beta_scalar=(1.0_dp - alpha_kerker))
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CALL dbcsr_copy(mixing_store%rho_ao_in_buffer(ispin, ic, ib)%matrix, mixing_store%rho_ao_in(ispin, ic)%matrix)
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CALL dbcsr_copy(mixing_store%rho_ao_in_buffer(ispin, ic, ibb)%matrix, rho_ao_kp(ispin, ic)%matrix)
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END DO
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IF (gapw) THEN
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DO iatom = 1, natom
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IF (mixing_store%paw(iatom)) THEN
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@ -484,27 +444,6 @@ CONTAINS
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END DO
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END IF
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IF (mixing_store%gmix_p) THEN
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CALL dbcsr_set(mixing_store%rho_ao_mix, 0.0_dp)
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rho_ao_mix => mixing_store%rho_ao_mix
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DO ic = 1, SIZE(rho_ao_kp, 2)
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CALL dbcsr_copy(mixing_store%rho_ao_res_buffer(ispin, ic, ib)%matrix, rho_ao_kp(ispin, ic)%matrix)
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CALL dbcsr_add(matrix_a=mixing_store%rho_ao_res_buffer(ispin, ic, ib)%matrix, alpha_scalar=1.0_dp, &
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matrix_b=mixing_store%rho_ao_in_buffer(ispin, ic, ib)%matrix, beta_scalar=-1.0_dp)
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DO jb = 1, nb
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CALL dbcsr_add(matrix_a=rho_ao_mix, alpha_scalar=1.0_dp, &
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matrix_b=mixing_store%rho_ao_in_buffer(ispin, ic, jb)%matrix, &
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beta_scalar=alpha_c(jb))
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CALL dbcsr_add(matrix_a=rho_ao_mix, alpha_scalar=1.0_dp, &
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matrix_b=mixing_store%rho_ao_res_buffer(ispin, ic, jb)%matrix, &
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beta_scalar=alpha_c(jb)*beta)
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END DO
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CALL dbcsr_add(matrix_a=rho_ao_kp(ispin, ic)%matrix, alpha_scalar=alpha_pulay, &
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matrix_b=rho_ao_mix, beta_scalar=(1.0_dp - alpha_pulay))
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CALL dbcsr_copy(mixing_store%rho_ao_in_buffer(ispin, ic, ibb)%matrix, rho_ao_kp(ispin, ic)%matrix)
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END DO
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END IF
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IF (mixing_store%gmix_p .AND. gapw) THEN
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CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
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DO iatom = 1, natom
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@ -575,17 +514,15 @@ CONTAINS
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COMPLEX(dp) :: cc_mix
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COMPLEX(dp), ALLOCATABLE, DIMENSION(:) :: res_rho
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INTEGER :: handle, i, iatom, ib, ic, ig, ispin, j, &
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jb, kb, n1, n2, natom, nb, nbuffer, &
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ng, nspin
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INTEGER :: handle, i, iatom, ib, ig, ispin, j, jb, &
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kb, n1, n2, natom, nb, nbuffer, ng, &
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nspin
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LOGICAL :: gapw, only_kerker
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REAL(dp) :: alpha, dcpc_h_res, dcpc_s_res, &
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delta_norm, f_mix, inv_err, norm, &
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res_norm, valh, vals, w0
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delta_norm, f_mix, inv_err, res_norm, &
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valh, vals, w0
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REAL(dp), ALLOCATABLE, DIMENSION(:) :: c, g
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REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: a, b
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TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
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TYPE(dbcsr_type), POINTER :: rho_ao_mix, rho_ao_res
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TYPE(dft_control_type), POINTER :: dft_control
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TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_g
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TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
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@ -594,11 +531,11 @@ CONTAINS
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CPASSERT(ASSOCIATED(mixing_store%rhoin))
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CPASSERT(ASSOCIATED(mixing_store%rhoin_old))
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CPASSERT(ASSOCIATED(mixing_store%drho_buffer))
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NULLIFY (dft_control, rho_ao_kp, rho_ao_mix, rho_ao_res, rho_atom, rho_g)
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NULLIFY (dft_control, rho_atom, rho_g)
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CALL timeset(routineN, handle)
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CALL get_qs_env(qs_env, dft_control=dft_control)
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CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g)
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CALL qs_rho_get(rho, rho_g=rho_g)
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nspin = SIZE(rho_g, 1)
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ng = SIZE(mixing_store%res_buffer(1, 1)%cc)
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@ -642,19 +579,6 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
IF (mixing_store%gmix_p) THEN
|
||||
DO ic = 1, SIZE(rho_ao_kp, 2)
|
||||
CALL dbcsr_copy(mixing_store%rho_ao_lastres(ispin, ic)%matrix, rho_ao_kp(ispin, ic)%matrix)
|
||||
CALL dbcsr_add(matrix_a=mixing_store%rho_ao_lastres(ispin, ic)%matrix, alpha_scalar=1.0_dp, &
|
||||
matrix_b=mixing_store%rho_ao_in(ispin, ic)%matrix, beta_scalar=-1.0_dp)
|
||||
|
||||
CALL dbcsr_add(matrix_a=rho_ao_kp(ispin, ic)%matrix, alpha_scalar=alpha, &
|
||||
matrix_b=mixing_store%rho_ao_in(ispin, ic)%matrix, &
|
||||
beta_scalar=(1.0_dp - alpha))
|
||||
|
||||
CALL dbcsr_copy(mixing_store%rho_ao_in_old(ispin, ic)%matrix, mixing_store%rho_ao_in(ispin, ic)%matrix)
|
||||
CALL dbcsr_copy(mixing_store%rho_ao_in(ispin, ic)%matrix, rho_ao_kp(ispin, ic)%matrix)
|
||||
END DO
|
||||
|
||||
IF (gapw) THEN
|
||||
DO iatom = 1, natom
|
||||
IF (mixing_store%paw(iatom)) THEN
|
||||
|
|
@ -798,44 +722,6 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
IF (mixing_store%gmix_p) THEN
|
||||
norm = 1.0_dp/delta_norm
|
||||
f_mix = alpha*norm
|
||||
rho_ao_mix => mixing_store%rho_ao_mix
|
||||
rho_ao_res => mixing_store%rho_ao_res
|
||||
DO ic = 1, SIZE(rho_ao_kp, 2)
|
||||
CALL dbcsr_copy(rho_ao_res, rho_ao_kp(ispin, ic)%matrix)
|
||||
CALL dbcsr_add(rho_ao_res, alpha_scalar=1.0_dp, &
|
||||
matrix_b=mixing_store%rho_ao_in(ispin, ic)%matrix, beta_scalar=-1.0_dp)
|
||||
CALL dbcsr_copy(rho_ao_mix, mixing_store%rho_ao_lastres(ispin, ic)%matrix)
|
||||
CALL dbcsr_copy(mixing_store%rho_ao_lastres(ispin, ic)%matrix, rho_ao_res)
|
||||
|
||||
CALL dbcsr_add(rho_ao_res, alpha_scalar=f_mix, &
|
||||
matrix_b=rho_ao_mix, beta_scalar=-f_mix)
|
||||
|
||||
CALL dbcsr_add(rho_ao_res, alpha_scalar=1.0_dp, &
|
||||
matrix_b=mixing_store%rho_ao_in(ispin, ic)%matrix, beta_scalar=norm)
|
||||
CALL dbcsr_add(rho_ao_res, alpha_scalar=1.0_dp, &
|
||||
matrix_b=mixing_store%rho_ao_in_old(ispin, ic)%matrix, beta_scalar=-norm)
|
||||
|
||||
CALL dbcsr_copy(mixing_store%rho_ao_res_buffer(ispin, ic, ib)%matrix, rho_ao_res)
|
||||
|
||||
CALL dbcsr_set(mixing_store%rho_ao_mix, 0.0_dp)
|
||||
DO jb = 1, nb
|
||||
CALL dbcsr_add(matrix_a=rho_ao_mix, alpha_scalar=1.0_dp, &
|
||||
matrix_b=mixing_store%rho_ao_res_buffer(ispin, ic, jb)%matrix, &
|
||||
beta_scalar=g(jb))
|
||||
END DO
|
||||
CALL dbcsr_add(matrix_a=rho_ao_kp(ispin, ic)%matrix, alpha_scalar=alpha, &
|
||||
matrix_b=mixing_store%rho_ao_in(ispin, ic)%matrix, &
|
||||
beta_scalar=(1.0_dp - alpha))
|
||||
|
||||
CALL dbcsr_add(matrix_a=rho_ao_kp(ispin, ic)%matrix, alpha_scalar=1.0_dp, &
|
||||
matrix_b=rho_ao_mix, beta_scalar=-1.0_dp)
|
||||
|
||||
CALL dbcsr_copy(mixing_store%rho_ao_in_old(ispin, ic)%matrix, mixing_store%rho_ao_in(ispin, ic)%matrix)
|
||||
CALL dbcsr_copy(mixing_store%rho_ao_in(ispin, ic)%matrix, rho_ao_kp(ispin, ic)%matrix)
|
||||
END DO
|
||||
|
||||
IF (gapw) THEN
|
||||
DO iatom = 1, natom
|
||||
IF (mixing_store%paw(iatom)) THEN
|
||||
|
|
|
|||
|
|
@ -12,8 +12,7 @@ MODULE qs_mixing_utils
|
|||
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
|
||||
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
|
||||
USE cp_para_types, ONLY: cp_para_env_type
|
||||
USE dbcsr_api, ONLY: dbcsr_copy,&
|
||||
dbcsr_create,&
|
||||
USE dbcsr_api, ONLY: dbcsr_create,&
|
||||
dbcsr_p_type,&
|
||||
dbcsr_set,&
|
||||
dbcsr_type,&
|
||||
|
|
@ -247,27 +246,7 @@ CONTAINS
|
|||
NULLIFY (mixing_store%rhoin(ispin)%cc)
|
||||
END DO
|
||||
END IF
|
||||
IF (mixing_store%gmix_p) THEN
|
||||
IF (.NOT. ASSOCIATED(mixing_store%rho_ao_in)) THEN
|
||||
CALL dbcsr_allocate_matrix_set(mixing_store%rho_ao_in, nspins, nimg)
|
||||
DO i = 1, nspins
|
||||
DO ic = 1, nimg
|
||||
ALLOCATE (mixing_store%rho_ao_in(i, ic)%matrix)
|
||||
CALL dbcsr_create(matrix=mixing_store%rho_ao_in(i, ic)%matrix, template=refmatrix, &
|
||||
name="SCF DENSITY", matrix_type=dbcsr_type_symmetric, nze=0)
|
||||
CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_in(i, ic)%matrix, sab_orb)
|
||||
CALL dbcsr_set(mixing_store%rho_ao_in(i, ic)%matrix, 0.0_dp)
|
||||
ENDDO
|
||||
END DO
|
||||
END IF
|
||||
IF (.NOT. ASSOCIATED(mixing_store%rho_ao_mix)) THEN
|
||||
ALLOCATE (mixing_store%rho_ao_mix)
|
||||
CALL dbcsr_create(matrix=mixing_store%rho_ao_mix, template=refmatrix, &
|
||||
name="DENSITY MIX", matrix_type=dbcsr_type_symmetric, nze=0)
|
||||
CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_mix, sab_orb)
|
||||
CALL dbcsr_set(mixing_store%rho_ao_mix, 0.0_dp)
|
||||
END IF
|
||||
END IF
|
||||
|
||||
IF (mixing_store%gmix_p .AND. dft_control%qs_control%gapw) THEN
|
||||
CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
|
||||
natom = SIZE(rho_atom)
|
||||
|
|
@ -313,21 +292,6 @@ CONTAINS
|
|||
END DO
|
||||
END IF
|
||||
IF (mixing_store%gmix_p) THEN
|
||||
IF (.NOT. ASSOCIATED(mixing_store%rho_ao_in_buffer)) THEN
|
||||
CALL dbcsr_allocate_matrix_set(mixing_store%rho_ao_in_buffer, nspins, nimg, nbuffer)
|
||||
DO ispin = 1, nspins
|
||||
DO ic = 1, nimg
|
||||
DO i = 1, nbuffer
|
||||
ALLOCATE (mixing_store%rho_ao_in_buffer(ispin, ic, i)%matrix)
|
||||
CALL dbcsr_create(matrix=mixing_store%rho_ao_in_buffer(ispin, ic, i)%matrix, &
|
||||
template=refmatrix, name="SCF DENSITY", &
|
||||
matrix_type=dbcsr_type_symmetric, nze=0)
|
||||
CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_in_buffer(ispin, ic, i)%matrix, sab_orb)
|
||||
CALL dbcsr_set(mixing_store%rho_ao_in_buffer(ispin, ic, i)%matrix, 0.0_dp)
|
||||
END DO
|
||||
ENDDO
|
||||
END DO
|
||||
END IF
|
||||
IF (dft_control%qs_control%gapw) THEN
|
||||
IF (.NOT. ASSOCIATED(mixing_store%cpc_h_in_buffer)) THEN
|
||||
ALLOCATE (mixing_store%cpc_h_in_buffer(nbuffer, natom, nspins))
|
||||
|
|
@ -368,39 +332,6 @@ CONTAINS
|
|||
END DO
|
||||
END IF
|
||||
IF (mixing_store%gmix_p) THEN
|
||||
IF (.NOT. ASSOCIATED(mixing_store%rho_ao_res)) THEN
|
||||
ALLOCATE (mixing_store%rho_ao_res)
|
||||
CALL dbcsr_create(matrix=mixing_store%rho_ao_res, template=refmatrix, &
|
||||
name="DENSITY MIX", matrix_type=dbcsr_type_symmetric, nze=0)
|
||||
CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_res, sab_orb)
|
||||
CALL dbcsr_set(mixing_store%rho_ao_res, 0.0_dp)
|
||||
END IF
|
||||
|
||||
IF (.NOT. ASSOCIATED(mixing_store%rho_ao_in_old)) THEN
|
||||
CALL dbcsr_allocate_matrix_set(mixing_store%rho_ao_in_old, nspins, nimg)
|
||||
DO i = 1, nspins
|
||||
DO ic = 1, nimg
|
||||
ALLOCATE (mixing_store%rho_ao_in_old(i, ic)%matrix)
|
||||
CALL dbcsr_create(matrix=mixing_store%rho_ao_in_old(i, ic)%matrix, template=refmatrix, &
|
||||
name="SCF DENSITY", matrix_type=dbcsr_type_symmetric, nze=0)
|
||||
CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_in_old(i, ic)%matrix, sab_orb)
|
||||
CALL dbcsr_set(mixing_store%rho_ao_in_old(i, ic)%matrix, 0.0_dp)
|
||||
ENDDO
|
||||
END DO
|
||||
END IF
|
||||
|
||||
IF (.NOT. ASSOCIATED(mixing_store%rho_ao_lastres)) THEN
|
||||
CALL dbcsr_allocate_matrix_set(mixing_store%rho_ao_lastres, nspins, nimg)
|
||||
DO i = 1, nspins
|
||||
DO ic = 1, nimg
|
||||
ALLOCATE (mixing_store%rho_ao_lastres(i, ic)%matrix)
|
||||
CALL dbcsr_create(matrix=mixing_store%rho_ao_lastres(i, ic)%matrix, template=refmatrix, &
|
||||
name="SCF DENSITY", matrix_type=dbcsr_type_symmetric, nze=0)
|
||||
CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_lastres(i, ic)%matrix, sab_orb)
|
||||
CALL dbcsr_set(mixing_store%rho_ao_lastres(i, ic)%matrix, 0.0_dp)
|
||||
ENDDO
|
||||
END DO
|
||||
END IF
|
||||
|
||||
IF (dft_control%qs_control%gapw) THEN
|
||||
IF (.NOT. ASSOCIATED(mixing_store%cpc_h_old)) THEN
|
||||
|
|
@ -433,25 +364,6 @@ CONTAINS
|
|||
END IF
|
||||
END IF
|
||||
|
||||
IF (mixing_method == pulay_mixing_nr .OR. mixing_method == broyden_mixing_nr) THEN
|
||||
IF (mixing_store%gmix_p) THEN
|
||||
IF (.NOT. ASSOCIATED(mixing_store%rho_ao_res_buffer)) THEN
|
||||
CALL dbcsr_allocate_matrix_set(mixing_store%rho_ao_res_buffer, nspins, nimg, nbuffer)
|
||||
DO ispin = 1, nspins
|
||||
DO ic = 1, nimg
|
||||
DO i = 1, nbuffer
|
||||
ALLOCATE (mixing_store%rho_ao_res_buffer(ispin, ic, i)%matrix)
|
||||
CALL dbcsr_create(matrix=mixing_store%rho_ao_res_buffer(ispin, ic, i)%matrix, &
|
||||
template=refmatrix, name="SCF DENSITY", &
|
||||
matrix_type=dbcsr_type_symmetric, nze=0)
|
||||
CALL cp_dbcsr_alloc_block_from_nbl(mixing_store%rho_ao_res_buffer(ispin, ic, i)%matrix, sab_orb)
|
||||
CALL dbcsr_set(mixing_store%rho_ao_res_buffer(ispin, ic, i)%matrix, 0.0_dp)
|
||||
END DO
|
||||
ENDDO
|
||||
END DO
|
||||
END IF
|
||||
END IF
|
||||
END IF
|
||||
! *** allocate broyden buffer ***
|
||||
IF (mixing_method == broyden_mixing_new_nr) THEN
|
||||
IF (.NOT. ASSOCIATED(mixing_store%u_vec)) THEN
|
||||
|
|
@ -605,13 +517,6 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
IF (mixing_store%gmix_p) THEN
|
||||
IF (ASSOCIATED(mixing_store%rho_ao_in)) THEN
|
||||
DO ispin = 1, nspin
|
||||
DO ib = 1, nimg
|
||||
CALL dbcsr_copy(mixing_store%rho_ao_in(ispin, ib)%matrix, rho_ao_kp(ispin, ib)%matrix)
|
||||
END DO
|
||||
END DO
|
||||
END IF
|
||||
IF (PRESENT(rho_atom)) THEN
|
||||
natom = SIZE(rho_atom)
|
||||
DO ispin = 1, nspin
|
||||
|
|
|
|||
|
|
@ -20,11 +20,11 @@ si8_pulay_off.inp 1 5e-13 -
|
|||
si8_pmix_nosmear_mocubes.inp 1 5e-13 -31.18760296986724
|
||||
si8_pulay_mocubes.inp 1 5e-13 -31.16058546019718
|
||||
#
|
||||
si7c_kerker_test4.inp 1 5e-13 -32.89092890929145
|
||||
si7c_kerker_test4.inp 1 5e-13 -32.89224024014218
|
||||
si7c_kerker_test4_nopmix.inp 1 5e-13 -32.96309487122836
|
||||
si7c_pulay_gapw.inp 1 5e-13 -32.83710556026517
|
||||
si7c_broy_gapw.inp 1 5e-13 -32.76991775845813
|
||||
si7c_broy_gapw_a04_atomic.inp 1 5e-13 -32.83664474208422
|
||||
si7c_pulay_gapw.inp 1 5e-13 -32.83223837803978
|
||||
si7c_broy_gapw.inp 1 5e-13 -32.75458171207599
|
||||
si7c_broy_gapw_a04_atomic.inp 1 5e-13 -32.84004749683221
|
||||
si7c_broy_gapw_a04_restart.inp 1 5e-13 -32.70494373739007
|
||||
si7c_broy_gapw_a04_nopmix.inp 1 5e-13 -32.84202168873963
|
||||
#EOF
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue