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admm_dm_methods.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Contains ADMM methods which only require the density matrix
!> \par History
!> 11.2014 created [Ole Schuett]
!> \author Ole Schuett
! **************************************************************************************************
MODULE admm_dm_methods
USE admm_dm_types, ONLY: admm_dm_type,&
mcweeny_history_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_log_handling, ONLY: cp_logger_get_default_unit_nr
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_frobenius_norm, dbcsr_get_block_p, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
dbcsr_scale, dbcsr_set, dbcsr_type
USE input_constants, ONLY: do_admm_basis_projection,&
do_admm_blocked_projection
USE iterate_matrix, ONLY: invert_Hotelling
USE kinds, ONLY: dp
USE pw_types, ONLY: pw_p_type
USE qs_collocate_density, ONLY: calculate_rho_elec
USE qs_ks_types, ONLY: get_ks_env,&
qs_ks_env_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_set,&
qs_rho_type
USE task_list_types, ONLY: task_list_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: admm_dm_calc_rho_aux, admm_dm_merge_ks_matrix
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'admm_dm_methods'
CONTAINS
! **************************************************************************************************
!> \brief Entry methods: Calculates auxiliary density matrix from primary one.
!> \param ks_env ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE admm_dm_calc_rho_aux(ks_env)
TYPE(qs_ks_env_type), POINTER :: ks_env
CHARACTER(len=*), PARAMETER :: routineN = 'admm_dm_calc_rho_aux', &
routineP = moduleN//':'//routineN
INTEGER :: handle
TYPE(admm_dm_type), POINTER :: admm_dm
NULLIFY (admm_dm)
CALL timeset(routineN, handle)
CALL get_ks_env(ks_env, admm_dm=admm_dm)
SELECT CASE (admm_dm%method)
CASE (do_admm_basis_projection)
CALL map_dm_projection(ks_env)
CASE (do_admm_blocked_projection)
CALL map_dm_blocked(ks_env)
CASE DEFAULT
CPABORT("admm_dm_calc_rho_aux: unknown method")
END SELECT
IF (admm_dm%purify) &
CALL purify_mcweeny(ks_env)
CALL update_rho_aux(ks_env)
CALL timestop(handle)
END SUBROUTINE admm_dm_calc_rho_aux
! **************************************************************************************************
!> \brief Entry methods: Merges auxiliary Kohn-Sham matrix into primary one.
!> \param ks_env ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE admm_dm_merge_ks_matrix(ks_env)
TYPE(qs_ks_env_type), POINTER :: ks_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'admm_dm_merge_ks_matrix', &
routineP = moduleN//':'//routineN
INTEGER :: handle
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_merge
CALL timeset(routineN, handle)
NULLIFY (admm_dm, matrix_ks_merge)
CALL get_ks_env(ks_env, admm_dm=admm_dm)
IF (admm_dm%purify) THEN
CALL revert_purify_mcweeny(ks_env, matrix_ks_merge)
ELSE
CALL get_ks_env(ks_env, matrix_ks_aux_fit=matrix_ks_merge)
ENDIF
SELECT CASE (admm_dm%method)
CASE (do_admm_basis_projection)
CALL merge_dm_projection(ks_env, matrix_ks_merge)
CASE (do_admm_blocked_projection)
CALL merge_dm_blocked(ks_env, matrix_ks_merge)
CASE DEFAULT
CPABORT("admm_dm_merge_ks_matrix: unknown method")
END SELECT
IF (admm_dm%purify) &
CALL dbcsr_deallocate_matrix_set(matrix_ks_merge)
CALL timestop(handle)
END SUBROUTINE admm_dm_merge_ks_matrix
! **************************************************************************************************
!> \brief Calculates auxiliary density matrix via basis projection.
!> \param ks_env ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE map_dm_projection(ks_env)
TYPE(qs_ks_env_type), POINTER :: ks_env
CHARACTER(len=*), PARAMETER :: routineN = 'map_dm_projection', &
routineP = moduleN//':'//routineN
INTEGER :: ispin
LOGICAL :: s_mstruct_changed
REAL(KIND=dp) :: threshold
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux, matrix_s_mixed, rho_ao, &
rho_ao_aux
TYPE(dbcsr_type) :: matrix_s_aux_inv, matrix_tmp
TYPE(dft_control_type), POINTER :: dft_control
TYPE(qs_rho_type), POINTER :: rho, rho_aux
NULLIFY (dft_control, admm_dm, matrix_s_aux, matrix_s_mixed, rho, rho_aux)
NULLIFY (rho_ao, rho_ao_aux)
CALL get_ks_env(ks_env, &
admm_dm=admm_dm, &
dft_control=dft_control, &
matrix_s_aux_fit=matrix_s_aux, &
matrix_s_aux_fit_vs_orb=matrix_s_mixed, &
s_mstruct_changed=s_mstruct_changed, &
rho=rho, &
rho_aux_fit=rho_aux)
CALL qs_rho_get(rho, rho_ao=rho_ao)
CALL qs_rho_get(rho_aux, rho_ao=rho_ao_aux)
IF (s_mstruct_changed) THEN
! Calculate A = S_aux^(-1) * S_mixed
CALL dbcsr_create(matrix_s_aux_inv, template=matrix_s_aux(1)%matrix, matrix_type="N")
threshold = MAX(admm_dm%eps_filter, 1.0e-12_dp)
CALL invert_Hotelling(matrix_s_aux_inv, matrix_s_aux(1)%matrix, threshold)
IF (.NOT. ASSOCIATED(admm_dm%matrix_A)) THEN
ALLOCATE (admm_dm%matrix_A)
CALL dbcsr_create(admm_dm%matrix_A, template=matrix_s_mixed(1)%matrix, matrix_type="N")
ENDIF
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_s_aux_inv, matrix_s_mixed(1)%matrix, &
0.0_dp, admm_dm%matrix_A)
CALL dbcsr_release(matrix_s_aux_inv)
ENDIF
! Calculate P_aux = A * P * A^T
CALL dbcsr_create(matrix_tmp, template=admm_dm%matrix_A)
DO ispin = 1, dft_control%nspins
CALL dbcsr_multiply("N", "N", 1.0_dp, admm_dm%matrix_A, rho_ao(ispin)%matrix, &
0.0_dp, matrix_tmp)
CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp, admm_dm%matrix_A, &
0.0_dp, rho_ao_aux(ispin)%matrix)
END DO
CALL dbcsr_release(matrix_tmp)
END SUBROUTINE map_dm_projection
! **************************************************************************************************
!> \brief Calculates auxiliary density matrix via blocking.
!> \param ks_env ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE map_dm_blocked(ks_env)
TYPE(qs_ks_env_type), POINTER :: ks_env
INTEGER :: blk, iatom, ispin, jatom
LOGICAL :: found
REAL(dp), DIMENSION(:, :), POINTER :: sparse_block, sparse_block_aux
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao, rho_ao_aux
TYPE(dft_control_type), POINTER :: dft_control
TYPE(qs_rho_type), POINTER :: rho, rho_aux
NULLIFY (dft_control, admm_dm, rho, rho_aux, rho_ao, rho_ao_aux)
CALL get_ks_env(ks_env, &
admm_dm=admm_dm, &
dft_control=dft_control, &
rho=rho, &
rho_aux_fit=rho_aux)
CALL qs_rho_get(rho, rho_ao=rho_ao)
CALL qs_rho_get(rho_aux, rho_ao=rho_ao_aux)
! ** set blocked density matrix to 0
DO ispin = 1, dft_control%nspins
CALL dbcsr_set(rho_ao_aux(ispin)%matrix, 0.0_dp)
! ** now loop through the list and copy corresponding blocks
CALL dbcsr_iterator_start(iter, rho_ao(ispin)%matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, iatom, jatom, sparse_block, blk)
IF (admm_dm%block_map(iatom, jatom) == 1) THEN
CALL dbcsr_get_block_p(rho_ao_aux(ispin)%matrix, &
row=iatom, col=jatom, BLOCK=sparse_block_aux, found=found)
IF (found) &
sparse_block_aux = sparse_block
END IF
END DO
CALL dbcsr_iterator_stop(iter)
ENDDO
END SUBROUTINE map_dm_blocked
! **************************************************************************************************
!> \brief Call calculate_rho_elec() for auxiliary density
!> \param ks_env ...
! **************************************************************************************************
SUBROUTINE update_rho_aux(ks_env)
TYPE(qs_ks_env_type), POINTER :: ks_env
INTEGER :: ispin
REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r_aux
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_aux
TYPE(dft_control_type), POINTER :: dft_control
TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_g_aux, rho_r_aux
TYPE(qs_rho_type), POINTER :: rho_aux
TYPE(task_list_type), POINTER :: task_list_aux_fit
NULLIFY (dft_control, admm_dm, rho_aux, rho_ao_aux, rho_r_aux, rho_g_aux, tot_rho_r_aux, &
task_list_aux_fit)
CALL get_ks_env(ks_env, &
admm_dm=admm_dm, &
dft_control=dft_control, &
rho_aux_fit=rho_aux, &
task_list_aux_fit=task_list_aux_fit)
CALL qs_rho_get(rho_aux, &
rho_ao=rho_ao_aux, &
rho_r=rho_r_aux, &
rho_g=rho_g_aux, &
tot_rho_r=tot_rho_r_aux)
DO ispin = 1, dft_control%nspins
CALL calculate_rho_elec(ks_env=ks_env, &
matrix_p=rho_ao_aux(ispin)%matrix, &
rho=rho_r_aux(ispin), &
rho_gspace=rho_g_aux(ispin), &
total_rho=tot_rho_r_aux(ispin), &
soft_valid=.FALSE., &
basis_type="AUX_FIT", &
task_list_external=task_list_aux_fit)
END DO
CALL qs_rho_set(rho_aux, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
END SUBROUTINE update_rho_aux
! **************************************************************************************************
!> \brief Merges auxiliary Kohn-Sham matrix via basis projection.
!> \param ks_env ...
!> \param matrix_ks_merge Input: The KS matrix to be merged
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE merge_dm_projection(ks_env, matrix_ks_merge)
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_merge
INTEGER :: ispin
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
TYPE(dbcsr_type) :: matrix_tmp
TYPE(dft_control_type), POINTER :: dft_control
NULLIFY (admm_dm, dft_control, matrix_ks)
CALL get_ks_env(ks_env, &
admm_dm=admm_dm, &
dft_control=dft_control, &
matrix_ks=matrix_ks)
! Calculate K += A^T * K_aux * A
CALL dbcsr_create(matrix_tmp, template=admm_dm%matrix_A, matrix_type="N")
DO ispin = 1, dft_control%nspins
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_ks_merge(ispin)%matrix, admm_dm%matrix_A, &
0.0_dp, matrix_tmp)
CALL dbcsr_multiply("T", "N", 1.0_dp, admm_dm%matrix_A, matrix_tmp, &
1.0_dp, matrix_ks(ispin)%matrix)
END DO
CALL dbcsr_release(matrix_tmp)
END SUBROUTINE merge_dm_projection
! **************************************************************************************************
!> \brief Merges auxiliary Kohn-Sham matrix via blocking.
!> \param ks_env ...
!> \param matrix_ks_merge Input: The KS matrix to be merged
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE merge_dm_blocked(ks_env, matrix_ks_merge)
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_merge
INTEGER :: blk, iatom, ispin, jatom
REAL(dp), DIMENSION(:, :), POINTER :: sparse_block
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
TYPE(dft_control_type), POINTER :: dft_control
NULLIFY (admm_dm, dft_control, matrix_ks)
CALL get_ks_env(ks_env, &
admm_dm=admm_dm, &
dft_control=dft_control, &
matrix_ks=matrix_ks)
DO ispin = 1, dft_control%nspins
CALL dbcsr_iterator_start(iter, matrix_ks_merge(ispin)%matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, iatom, jatom, sparse_block, blk)
IF (admm_dm%block_map(iatom, jatom) == 0) &
sparse_block = 0.0_dp
END DO
CALL dbcsr_iterator_stop(iter)
CALL dbcsr_add(matrix_ks(ispin)%matrix, matrix_ks_merge(ispin)%matrix, 1.0_dp, 1.0_dp)
ENDDO
END SUBROUTINE merge_dm_blocked
! **************************************************************************************************
!> \brief Apply McWeeny purification to auxiliary density matrix
!> \param ks_env ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE purify_mcweeny(ks_env)
TYPE(qs_ks_env_type), POINTER :: ks_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'purify_mcweeny', routineP = moduleN//':'//routineN
INTEGER :: handle, ispin, istep, nspins, unit_nr
REAL(KIND=dp) :: frob_norm
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, rho_ao_aux
TYPE(dbcsr_type) :: matrix_ps, matrix_psp, matrix_test
TYPE(dbcsr_type), POINTER :: matrix_p, matrix_s
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mcweeny_history_type), POINTER :: history, new_hist_entry
TYPE(qs_rho_type), POINTER :: rho_aux_fit
CALL timeset(routineN, handle)
NULLIFY (dft_control, admm_dm, matrix_s_aux_fit, rho_aux_fit, new_hist_entry, &
matrix_p, matrix_s, rho_ao_aux)
unit_nr = cp_logger_get_default_unit_nr()
CALL get_ks_env(ks_env, &
dft_control=dft_control, &
admm_dm=admm_dm, &
matrix_s_aux_fit=matrix_s_aux_fit, &
rho_aux_fit=rho_aux_fit)
CALL qs_rho_get(rho_aux_fit, rho_ao=rho_ao_aux)
matrix_p => rho_ao_aux(1)%matrix
CALL dbcsr_create(matrix_PS, template=matrix_p, matrix_type="N")
CALL dbcsr_create(matrix_PSP, template=matrix_p, matrix_type="S")
CALL dbcsr_create(matrix_test, template=matrix_p, matrix_type="S")
nspins = dft_control%nspins
DO ispin = 1, nspins
matrix_p => rho_ao_aux(ispin)%matrix
matrix_s => matrix_s_aux_fit(1)%matrix
history => admm_dm%mcweeny_history(ispin)%p
IF (ASSOCIATED(history)) CPABORT("purify_dm_mcweeny: history already associated")
IF (nspins == 1) CALL dbcsr_scale(matrix_p, 0.5_dp)
DO istep = 1, admm_dm%mcweeny_max_steps
! allocate new element in linked list
ALLOCATE (new_hist_entry)
new_hist_entry%next => history
history => new_hist_entry
history%count = istep
NULLIFY (new_hist_entry)
CALL dbcsr_create(history%m, template=matrix_p, matrix_type="N")
CALL dbcsr_copy(history%m, matrix_p, name="P from McWeeny")
! calc PS and PSP
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_p, matrix_s, &
0.0_dp, matrix_ps)
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_ps, matrix_p, &
0.0_dp, matrix_psp)
!test convergence
CALL dbcsr_copy(matrix_test, matrix_psp)
CALL dbcsr_add(matrix_test, matrix_p, 1.0_dp, -1.0_dp)
frob_norm = dbcsr_frobenius_norm(matrix_test)
IF (unit_nr > 0) WRITE (unit_nr, '(t3,a,i5,a,f16.8)') "McWeeny-Step", istep, &
": Deviation of idempotency", frob_norm
IF (frob_norm < 1000_dp*admm_dm%eps_filter .AND. istep > 1) EXIT
! build next P matrix
CALL dbcsr_copy(matrix_p, matrix_PSP, name="P from McWeeny")
CALL dbcsr_multiply("N", "N", -2.0_dp, matrix_PS, matrix_PSP, &
3.0_dp, matrix_p)
END DO
admm_dm%mcweeny_history(ispin)%p => history
IF (nspins == 1) CALL dbcsr_scale(matrix_p, 2.0_dp)
END DO
! clean up
CALL dbcsr_release(matrix_PS)
CALL dbcsr_release(matrix_PSP)
CALL dbcsr_release(matrix_test)
CALL timestop(handle)
END SUBROUTINE purify_mcweeny
! **************************************************************************************************
!> \brief Prepare auxiliary KS-matrix for merge using reverse McWeeny
!> \param ks_env ...
!> \param matrix_ks_merge Output: The KS matrix for the merge
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE revert_purify_mcweeny(ks_env, matrix_ks_merge)
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_merge
CHARACTER(LEN=*), PARAMETER :: routineN = 'revert_purify_mcweeny', &
routineP = moduleN//':'//routineN
INTEGER :: handle, ispin, nspins, unit_nr
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_ks_aux_fit, &
matrix_s_aux_fit, &
matrix_s_aux_fit_vs_orb
TYPE(dbcsr_type), POINTER :: matrix_k
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mcweeny_history_type), POINTER :: history_curr, history_next
CALL timeset(routineN, handle)
unit_nr = cp_logger_get_default_unit_nr()
NULLIFY (admm_dm, dft_control, matrix_ks, matrix_ks_aux_fit, &
matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
history_next, history_curr, matrix_k)
CALL get_ks_env(ks_env, &
admm_dm=admm_dm, &
dft_control=dft_control, &
matrix_ks=matrix_ks, &
matrix_ks_aux_fit=matrix_ks_aux_fit, &
matrix_s_aux_fit=matrix_s_aux_fit, &
matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb)
nspins = dft_control%nspins
ALLOCATE (matrix_ks_merge(nspins))
DO ispin = 1, nspins
ALLOCATE (matrix_ks_merge(ispin)%matrix)
matrix_k => matrix_ks_merge(ispin)%matrix
CALL dbcsr_copy(matrix_k, matrix_ks_aux_fit(ispin)%matrix, name="K")
history_curr => admm_dm%mcweeny_history(ispin)%p
NULLIFY (admm_dm%mcweeny_history(ispin)%p)
! reverse McWeeny iteration
DO WHILE (ASSOCIATED(history_curr))
IF (unit_nr > 0) WRITE (unit_nr, '(t3,a,i5)') "Reverse McWeeny-Step ", history_curr%count
CALL reverse_mcweeny_step(matrix_k=matrix_k, &
matrix_s=matrix_s_aux_fit(1)%matrix, &
matrix_p=history_curr%m)
CALL dbcsr_release(history_curr%m)
history_next => history_curr%next
DEALLOCATE (history_curr)
history_curr => history_next
NULLIFY (history_next)
END DO
END DO
! clean up
CALL timestop(handle)
END SUBROUTINE revert_purify_mcweeny
! **************************************************************************************************
!> \brief Multiply matrix_k with partial derivative of McWeeny by reversing it.
!> \param matrix_k ...
!> \param matrix_s ...
!> \param matrix_p ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE reverse_mcweeny_step(matrix_k, matrix_s, matrix_p)
TYPE(dbcsr_type) :: matrix_k, matrix_s, matrix_p
CHARACTER(LEN=*), PARAMETER :: routineN = 'reverse_mcweeny_step', &
routineP = moduleN//':'//routineN
INTEGER :: handle
TYPE(dbcsr_type) :: matrix_ps, matrix_sp, matrix_sum, &
matrix_tmp
CALL timeset(routineN, handle)
CALL dbcsr_create(matrix_ps, template=matrix_p, matrix_type="N")
CALL dbcsr_create(matrix_sp, template=matrix_p, matrix_type="N")
CALL dbcsr_create(matrix_tmp, template=matrix_p, matrix_type="N")
CALL dbcsr_create(matrix_sum, template=matrix_p, matrix_type="N")
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_p, matrix_s, &
0.0_dp, matrix_ps)
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_s, matrix_p, &
0.0_dp, matrix_sp)
!TODO: can we exploid more symmetry?
CALL dbcsr_multiply("N", "N", 3.0_dp, matrix_k, matrix_ps, &
0.0_dp, matrix_sum)
CALL dbcsr_multiply("N", "N", 3.0_dp, matrix_sp, matrix_k, &
1.0_dp, matrix_sum)
!matrix_tmp = KPS
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_k, matrix_ps, &
0.0_dp, matrix_tmp)
CALL dbcsr_multiply("N", "N", -2.0_dp, matrix_tmp, matrix_ps, &
1.0_dp, matrix_sum)
CALL dbcsr_multiply("N", "N", -2.0_dp, matrix_sp, matrix_tmp, &
1.0_dp, matrix_sum)
!matrix_tmp = SPK
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_sp, matrix_k, &
0.0_dp, matrix_tmp)
CALL dbcsr_multiply("N", "N", -2.0_dp, matrix_sp, matrix_tmp, &
1.0_dp, matrix_sum)
! overwrite matrix_k
CALL dbcsr_copy(matrix_k, matrix_sum, name="K from reverse McWeeny")
! clean up
CALL dbcsr_release(matrix_sum)
CALL dbcsr_release(matrix_tmp)
CALL dbcsr_release(matrix_ps)
CALL dbcsr_release(matrix_sp)
CALL timestop(handle)
END SUBROUTINE reverse_mcweeny_step
END MODULE admm_dm_methods