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Remove keep_sparsity option from dbcsr_complete_redistribute

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Ole Schütt 2024-06-02 20:26:42 +02:00 • committed by Ole Schütt
parent 217d9860ff
commit b10eef3641
5 changed files with 40 additions and 34 deletions
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6
src/almo_scf.F
View file

@ -614,8 +614,7 @@ CONTAINS
DO ispin = 1, nspins
! copy the atomic-block dm into matrix_p_blk
CALL matrix_qs_to_almo(rho_ao(ispin)%matrix, &
almo_scf_env%matrix_p_blk(ispin), almo_scf_env%mat_distr_aos, &
.FALSE.)
almo_scf_env%matrix_p_blk(ispin), almo_scf_env%mat_distr_aos)
CALL dbcsr_filter(almo_scf_env%matrix_p_blk(ispin), &
almo_scf_env%eps_filter)
END DO ! ispin
@ -1228,8 +1227,7 @@ CONTAINS
CALL dbcsr_set(almo_scf_env%matrix_s_blk(1), 0.0_dp)
CALL dbcsr_add_on_diag(almo_scf_env%matrix_s_blk(1), 1.0_dp)
ELSE
CALL matrix_qs_to_almo(matrix_s, almo_scf_env%matrix_s(1), &
almo_scf_env%mat_distr_aos, .FALSE.)
CALL matrix_qs_to_almo(matrix_s, almo_scf_env%matrix_s(1), almo_scf_env%mat_distr_aos)
CALL dbcsr_copy(almo_scf_env%matrix_s_blk(1), &
almo_scf_env%matrix_s(1), keep_sparsity=.TRUE.)
END IF

16
src/almo_scf_optimizer.F
View file

@ -1043,8 +1043,7 @@ CONTAINS
CALL compute_berry_operator(qs_env, cell, op_sm_set_qs, dim_op)
!CALL matrix_qs_to_almo(op_sm_set_qs, op_sm_set_almo, &
! almo_scf_env%mat_distr_aos, .FALSE.)
!CALL matrix_qs_to_almo(op_sm_set_qs, op_sm_set_almo, almo_scf_env%mat_distr_aos)
END IF
@ -1208,8 +1207,8 @@ CONTAINS
DO idim0 = 1, SIZE(op_sm_set_qs, 2) ! this loop is over miller ind
DO reim = 1, SIZE(op_sm_set_qs, 1) ! this loop is over Re/Im
CALL matrix_qs_to_almo(op_sm_set_qs(reim, idim0)%matrix, op_sm_set_almo(reim, idim0)%matrix, &
almo_scf_env%mat_distr_aos, .FALSE.)
CALL matrix_qs_to_almo(op_sm_set_qs(reim, idim0)%matrix, &
op_sm_set_almo(reim, idim0)%matrix, almo_scf_env%mat_distr_aos)
CALL dbcsr_multiply("N", "N", 1.0_dp, &
op_sm_set_almo(reim, idim0)%matrix, &
@ -1325,8 +1324,9 @@ CONTAINS
DO reim = 1, SIZE(op_sm_set_qs, 1) ! this loop is over Re/Im
!CALL matrix_qs_to_almo(op_sm_set_qs(reim, idim0)%matrix, op_sm_set_almo(reim, idim0)%matrix, &
! almo_scf_env%mat_distr_aos, .FALSE.)
!CALL matrix_qs_to_almo(op_sm_set_qs(reim, idim0)%matrix,
! op_sm_set_almo(reim, idim0)%matrix, &
! almo_scf_env%mat_distr_aos)
CALL dbcsr_multiply("N", "N", 1.0_dp, &
op_sm_set_almo(reim, idim0)%matrix, &
matrix_t_out(ispin), &
@ -2310,8 +2310,8 @@ CONTAINS
DO reim = 1, SIZE(op_sm_set_qs, 1) ! this loop is over Re/Im
CALL matrix_qs_to_almo(op_sm_set_qs(reim, idim0)%matrix, op_sm_set_almo(reim, idim0)%matrix, &
mat_distr_aos, .FALSE.)
CALL matrix_qs_to_almo(op_sm_set_qs(reim, idim0)%matrix, &
op_sm_set_almo(reim, idim0)%matrix, mat_distr_aos)
CALL dbcsr_multiply("N", "N", 1.0_dp, &
op_sm_set_almo(reim, idim0)%matrix, &

26
src/almo_scf_qs.F
View file

@ -414,16 +414,14 @@ CONTAINS
!> \param matrix_qs ...
!> \param matrix_almo ...
!> \param mat_distr_aos ...
!> \param keep_sparsity ...
!> \par History
!> 2011.06 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE matrix_qs_to_almo(matrix_qs, matrix_almo, mat_distr_aos, keep_sparsity)
SUBROUTINE matrix_qs_to_almo(matrix_qs, matrix_almo, mat_distr_aos)
TYPE(dbcsr_type) :: matrix_qs, matrix_almo
INTEGER :: mat_distr_aos
LOGICAL, INTENT(IN) :: keep_sparsity
CHARACTER(len=*), PARAMETER :: routineN = 'matrix_qs_to_almo'
@ -436,12 +434,10 @@ CONTAINS
SELECT CASE (mat_distr_aos)
CASE (almo_mat_distr_atomic)
! automatic data_type conversion
CALL dbcsr_copy(matrix_almo, matrix_qs, &
keep_sparsity=keep_sparsity)
CALL dbcsr_copy(matrix_almo, matrix_qs)
CASE (almo_mat_distr_molecular)
! desymmetrize the qs matrix
CALL dbcsr_create(matrix_qs_nosym, template=matrix_qs, &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_create(matrix_qs_nosym, template=matrix_qs, matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_desymmetrize(matrix_qs, matrix_qs_nosym)
! perform the magic complete_redistribute
@ -452,8 +448,7 @@ CONTAINS
! complete_redistribute. RZK-warning it should be later corrected by calling
! dbcsr_set to 0.0 from within complete_redistribute
CALL dbcsr_set(matrix_almo, 0.0_dp)
CALL dbcsr_complete_redistribute(matrix_qs_nosym, matrix_almo, &
keep_sparsity=keep_sparsity);
CALL dbcsr_complete_redistribute(matrix_qs_nosym, matrix_almo)
CALL dbcsr_release(matrix_qs_nosym)
CASE DEFAULT
@ -480,6 +475,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'matrix_almo_to_qs'
INTEGER :: handle
TYPE(dbcsr_type) :: matrix_almo_redist
CALL timeset(routineN, handle)
! RZK-warning if it's not a N(AO)xN(AO) matrix then stop
@ -488,8 +484,11 @@ CONTAINS
CASE (almo_mat_distr_atomic)
CALL dbcsr_copy(matrix_qs, matrix_almo, keep_sparsity=.TRUE.)
CASE (almo_mat_distr_molecular)
CALL dbcsr_create(matrix_almo_redist, template=matrix_qs)
CALL dbcsr_complete_redistribute(matrix_almo, matrix_almo_redist)
CALL dbcsr_set(matrix_qs, 0.0_dp)
CALL dbcsr_complete_redistribute(matrix_almo, matrix_qs, keep_sparsity=.TRUE.)
CALL dbcsr_copy(matrix_qs, matrix_almo_redist, keep_sparsity=.TRUE.)
CALL dbcsr_release(matrix_almo_redist)
CASE DEFAULT
CPABORT("")
END SELECT
@ -553,8 +552,7 @@ CONTAINS
! copy to ALMO
DO ispin = 1, nspin
CALL matrix_qs_to_almo(matrix_qs_ks(ispin)%matrix, &
matrix_ks(ispin), mat_distr_aos, .FALSE.)
CALL matrix_qs_to_almo(matrix_qs_ks(ispin)%matrix, matrix_ks(ispin), mat_distr_aos)
CALL dbcsr_filter(matrix_ks(ispin), eps_filter)
END DO
@ -788,9 +786,7 @@ CONTAINS
! get KS matrix from the QS env and convert to the ALMO format
CALL get_qs_env(qs_env, matrix_ks=matrix_qs_ks)
DO ispin = 1, nspins
CALL matrix_qs_to_almo(matrix_qs_ks(ispin)%matrix, &
matrix_ks(ispin), &
mat_distr_aos, .FALSE.)
CALL matrix_qs_to_almo(matrix_qs_ks(ispin)%matrix, matrix_ks(ispin), mat_distr_aos)
CALL dbcsr_filter(matrix_ks(ispin), eps_filter)
END DO

21
src/cp_dbcsr_operations.F
View file

@ -112,19 +112,32 @@ CONTAINS
!> \version 2.0
! **************************************************************************************************
SUBROUTINE copy_${fm}$_to_dbcsr(fm, matrix, keep_sparsity)
TYPE(cp_${fm}$_type), INTENT(IN) :: fm
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
TYPE(cp_${fm}$_type), INTENT(IN) :: fm
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
LOGICAL, INTENT(IN), OPTIONAL :: keep_sparsity
CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_${fm}$_to_dbcsr'
TYPE(dbcsr_type) :: bc_mat
TYPE(dbcsr_type) :: bc_mat, redist_mat
INTEGER :: handle
LOGICAL :: my_keep_sparsity
CALL timeset(routineN, handle)
my_keep_sparsity = .FALSE.
IF (PRESENT(keep_sparsity)) my_keep_sparsity = keep_sparsity
CALL copy_${fm}$_to_dbcsr_bc(fm, bc_mat)
CALL dbcsr_complete_redistribute(bc_mat, matrix, keep_sparsity=keep_sparsity)
IF (my_keep_sparsity) THEN
CALL dbcsr_create(redist_mat, template=matrix)
CALL dbcsr_complete_redistribute(bc_mat, redist_mat)
CALL dbcsr_copy(matrix, redist_mat, keep_sparsity=.TRUE.)
CALL dbcsr_release(redist_mat)
ELSE
CALL dbcsr_complete_redistribute(bc_mat, matrix)
END IF
CALL dbcsr_release(bc_mat)
CALL timestop(handle)

5
src/dbx/cp_dbcsr_api.F
View file

@ -463,12 +463,11 @@ CONTAINS
! **************************************************************************************************
!> \brief ...
! **************************************************************************************************
SUBROUTINE dbcsr_complete_redistribute(matrix, redist, keep_sparsity)
SUBROUTINE dbcsr_complete_redistribute(matrix, redist)
TYPE(dbcsr_type), INTENT(IN) :: matrix
TYPE(dbcsr_type), INTENT(INOUT) :: redist
LOGICAL, INTENT(IN), OPTIONAL :: keep_sparsity
CALL dbcsr_complete_redistribute_prv(matrix%prv, redist%prv, keep_sparsity)
CALL dbcsr_complete_redistribute_prv(matrix%prv, redist%prv)
END SUBROUTINE dbcsr_complete_redistribute
! **************************************************************************************************