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Fix Gmix_p (#1630)
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* 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
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marci73 committed Aug 24, 2021
1 parent ada8cad commit 8aa03c5
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Showing 4 changed files with 29 additions and 275 deletions.
37 changes: 0 additions & 37 deletions src/qs_density_mixing_types.F
Original file line number Diff line number Diff line change
Expand Up @@ -13,10 +13,6 @@
! **************************************************************************************************
MODULE qs_density_mixing_types
USE ao_util, ONLY: exp_radius
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,&
dbcsr_p_type,&
dbcsr_type
USE input_constants, ONLY: broy_mix,&
broy_mix_new,&
direct_p_mix,&
Expand Down Expand Up @@ -89,10 +85,6 @@ MODULE qs_density_mixing_types
TYPE(cp_1d_z_p_type), DIMENSION(:), POINTER :: last_res, rhoin, rhoin_old
TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: delta_res, u_vec, z_vec
TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: drho_buffer, rhoin_buffer, res_buffer
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_in, rho_ao_in_old, rho_ao_lastres
TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: rho_ao_in_buffer
TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: rho_ao_res_buffer
TYPE(dbcsr_type), POINTER :: rho_ao_mix, rho_ao_res
!
TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_lastres, cpc_s_lastres
TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_in, cpc_s_in
Expand Down Expand Up @@ -171,13 +163,6 @@ SUBROUTINE mixing_storage_create(mixing_store, mixing_section, mixing_method, ec
NULLIFY (mixing_store%dcpc_s_in)
NULLIFY (mixing_store%cpc_h_lastres)
NULLIFY (mixing_store%cpc_s_lastres)
NULLIFY (mixing_store%rho_ao_in)
NULLIFY (mixing_store%rho_ao_in_old)
NULLIFY (mixing_store%rho_ao_in_buffer)
NULLIFY (mixing_store%rho_ao_lastres)
NULLIFY (mixing_store%rho_ao_res_buffer)
NULLIFY (mixing_store%rho_ao_mix)
NULLIFY (mixing_store%rho_ao_res)
NULLIFY (mixing_store%cpc_h_in_buffer)
NULLIFY (mixing_store%cpc_s_in_buffer)
NULLIFY (mixing_store%cpc_h_res_buffer)
Expand Down Expand Up @@ -449,28 +434,6 @@ SUBROUTINE mixing_storage_release(mixing_store)
DEALLOCATE (mixing_store%z_vec)
END IF

IF (ASSOCIATED(mixing_store%rho_ao_in)) THEN
CALL dbcsr_deallocate_matrix_set(mixing_store%rho_ao_in)
END IF
IF (ASSOCIATED(mixing_store%rho_ao_in_old)) THEN
CALL dbcsr_deallocate_matrix_set(mixing_store%rho_ao_in_old)
END IF
IF (ASSOCIATED(mixing_store%rho_ao_lastres)) THEN
CALL dbcsr_deallocate_matrix_set(mixing_store%rho_ao_lastres)
END IF
IF (ASSOCIATED(mixing_store%rho_ao_in_buffer)) THEN
CALL dbcsr_deallocate_matrix_set(mixing_store%rho_ao_in_buffer)
END IF
IF (ASSOCIATED(mixing_store%rho_ao_res_buffer)) THEN
CALL dbcsr_deallocate_matrix_set(mixing_store%rho_ao_res_buffer)
END IF
IF (ASSOCIATED(mixing_store%rho_ao_mix)) THEN
CALL dbcsr_deallocate_matrix(mixing_store%rho_ao_mix)
END IF
IF (ASSOCIATED(mixing_store%rho_ao_res)) THEN
CALL dbcsr_deallocate_matrix(mixing_store%rho_ao_res)
END IF

DEALLOCATE (mixing_store)
END IF
NULLIFY (mixing_store)
Expand Down

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