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Remove keep_sparsity option from dbcsr_complete_redistribute
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@oschuett
oschuett committed Jun 2, 2024
1 parent 217d986 commit b10eef3
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Showing 5 changed files with 40 additions and 34 deletions.
6 changes: 2 additions & 4 deletions src/almo_scf.F
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Original file line number Diff line number Diff line change
Expand Up @@ -614,8 +614,7 @@ SUBROUTINE almo_scf_initial_guess(qs_env, almo_scf_env)
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
Expand Down Expand Up @@ -1228,8 +1227,7 @@ SUBROUTINE almo_scf_init_ao_overlap(matrix_s, almo_scf_env)
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
Expand Down
16 changes: 8 additions & 8 deletions src/almo_scf_optimizer.F
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Original file line number Diff line number Diff line change
Expand Up @@ -1043,8 +1043,7 @@ SUBROUTINE almo_scf_xalmo_pcg(qs_env, almo_scf_env, optimizer, quench_t, &

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

Expand Down Expand Up @@ -1208,8 +1207,8 @@ SUBROUTINE almo_scf_xalmo_pcg(qs_env, almo_scf_env, optimizer, quench_t, &
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, &
Expand Down Expand Up @@ -1325,8 +1324,9 @@ SUBROUTINE almo_scf_xalmo_pcg(qs_env, almo_scf_env, optimizer, quench_t, &

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), &
Expand Down Expand Up @@ -2310,8 +2310,8 @@ SUBROUTINE almo_scf_construct_nlmos(qs_env, optimizer, &

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, &
Expand Down
26 changes: 11 additions & 15 deletions src/almo_scf_qs.F
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Original file line number Diff line number Diff line change
Expand Up @@ -414,16 +414,14 @@ END SUBROUTINE matrix_almo_create
!> \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'

Expand All @@ -436,12 +434,10 @@ SUBROUTINE matrix_qs_to_almo(matrix_qs, matrix_almo, mat_distr_aos, keep_sparsit
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
Expand All @@ -452,8 +448,7 @@ SUBROUTINE matrix_qs_to_almo(matrix_qs, matrix_almo, mat_distr_aos, keep_sparsit
! 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
Expand All @@ -480,6 +475,7 @@ SUBROUTINE matrix_almo_to_qs(matrix_almo, matrix_qs, mat_distr_aos)
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
Expand All @@ -488,8 +484,11 @@ SUBROUTINE matrix_almo_to_qs(matrix_almo, matrix_qs, mat_distr_aos)
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
Expand Down Expand Up @@ -553,8 +552,7 @@ SUBROUTINE init_almo_ks_matrix_via_qs(qs_env, matrix_ks, mat_distr_aos, eps_filt

! 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

Expand Down Expand Up @@ -788,9 +786,7 @@ SUBROUTINE almo_dm_to_almo_ks(qs_env, matrix_p, matrix_ks, energy_total, eps_fil
! 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

Expand Down
21 changes: 17 additions & 4 deletions src/cp_dbcsr_operations.F
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Original file line number Diff line number Diff line change
Expand Up @@ -112,19 +112,32 @@ MODULE cp_dbcsr_operations
!> \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)
Expand Down
5 changes: 2 additions & 3 deletions src/dbx/cp_dbcsr_api.F
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Original file line number Diff line number Diff line change
Expand Up @@ -463,12 +463,11 @@ SUBROUTINE dbcsr_clear(matrix)
! **************************************************************************************************
!> \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

! **************************************************************************************************
Expand Down

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