comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

DBX: Move dbcsr_print into almo_scf_optimizer

Browse source
This commit is contained in:
Ole Schütt 2025-02-21 18:12:19 +01:00 • committed by Ole Schütt
parent 2ccb4ef985
commit 48e7e8b400
2 changed files with 40 additions and 30 deletions
Download patch file Download diff file Expand all files Collapse all files

45
src/almo_scf_optimizer.F
View file

@ -41,9 +41,9 @@ MODULE almo_scf_optimizer
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_get, &
dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, &
dbcsr_print_block_sum, dbcsr_put_block, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_readonly_start, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, &
dbcsr_p_type, dbcsr_put_block, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, &
dbcsr_type_no_symmetry, dbcsr_work_create
USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,&
cp_dbcsr_cholesky_invert,&
@ -746,7 +746,7 @@ CONTAINS
!WRITE(mynodestr,'(I6.6)') mynode
!mylogfile='EDA.'//TRIM(ADJUSTL(mynodestr))
!OPEN (iunit,file=mylogfile,status='REPLACE')
!CALL dbcsr_print_block_sum(matrix_tmp_no,iunit)
!CALL print_block_sum(matrix_tmp_no,iunit)
!CLOSE(iunit)
!
!CALL dbcsr_release(matrix_tmp_no)
@ -4705,12 +4705,12 @@ CONTAINS
!! WRITE(unit_nr,*)
!! WRITE(unit_nr,'(T2,A)') "ENERGY DECOMPOSITION"
!!ENDIF
!!CALL dbcsr_print_block_sum(eda_matrix(ispin))
!!CALL print_block_sum(eda_matrix(ispin), unit_nr=6)
!!IF (unit_nr>0) THEN
!! WRITE(unit_nr,*)
!! WRITE(unit_nr,'(T2,A)') "CHARGE DECOMPOSITION"
!!ENDIF
!!CALL dbcsr_print_block_sum(cta_matrix(ispin))
!!CALL print_block_sum(cta_matrix(ispin), unit_nr=6)
! obtain density matrix from updated MOs
! RZK-later sigma and sigma_inv are lost here
@ -10996,7 +10996,7 @@ CONTAINS
almo_print_section => section_vals_get_subs_vals(input, "DFT%ALMO_SCF%ANALYSIS%PRINT")
eda_unit = cp_print_key_unit_nr(logger, almo_print_section, &
"ALMO_EDA_CT", extension=".dat", local=.TRUE.)
CALL dbcsr_print_block_sum(m_temp_no1(ispin), eda_unit)
CALL print_block_sum(m_temp_no1(ispin), eda_unit)
CALL cp_print_key_finished_output(eda_unit, logger, almo_print_section, &
"ALMO_EDA_CT", local=.TRUE.)
@ -11007,7 +11007,7 @@ CONTAINS
eda_unit = cp_print_key_unit_nr(logger, almo_print_section, &
"ALMO_CTA", extension=".dat", local=.TRUE.)
CALL dbcsr_print_block_sum(m_temp_no2(ispin), eda_unit)
CALL print_block_sum(m_temp_no2(ispin), eda_unit)
CALL cp_print_key_finished_output(eda_unit, logger, almo_print_section, &
"ALMO_CTA", local=.TRUE.)
@ -11121,5 +11121,34 @@ CONTAINS
END SUBROUTINE inverse_of_elements
! **************************************************************************************************
!> \brief Prints the sum of the elements for each block.
!> \param matrix ...
!> \param unit_nr ...
! **************************************************************************************************
SUBROUTINE print_block_sum(matrix, unit_nr)
TYPE(dbcsr_type), INTENT(IN) :: matrix
INTEGER, INTENT(IN) :: unit_nr
CHARACTER(len=*), PARAMETER :: routineN = 'print_block_sum'
INTEGER :: col, handle, row
REAL(KIND=dp), DIMENSION(:, :), POINTER :: block
TYPE(dbcsr_iterator_type) :: iter
CALL timeset(routineN, handle)
IF (unit_nr > 0) THEN
CALL dbcsr_iterator_readonly_start(iter, matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, block)
WRITE (unit_nr, '(I6,I6,ES18.9)') row, col, SUM(block)
END DO
CALL dbcsr_iterator_stop(iter)
END IF
CALL timestop(handle)
END SUBROUTINE print_block_sum
END MODULE almo_scf_optimizer

25
src/dbx/cp_dbcsr_api.F
View file

@ -38,9 +38,9 @@ MODULE cp_dbcsr_api
dbcsr_iterator_stop_prv => dbcsr_iterator_stop, &
dbcsr_iterator_type_prv => dbcsr_iterator_type, &
dbcsr_mp_grid_setup_prv => dbcsr_mp_grid_setup, dbcsr_multiply_prv => dbcsr_multiply, &
dbcsr_no_transpose, dbcsr_print_block_sum_prv => dbcsr_print_block_sum, &
dbcsr_print_config, dbcsr_print_statistics, dbcsr_put_block_prv => dbcsr_put_block, &
dbcsr_release_prv => dbcsr_release, dbcsr_replicate_all_prv => dbcsr_replicate_all, &
dbcsr_no_transpose, dbcsr_print_config, dbcsr_print_statistics, &
dbcsr_put_block_prv => dbcsr_put_block, dbcsr_release_prv => dbcsr_release, &
dbcsr_replicate_all_prv => dbcsr_replicate_all, &
dbcsr_reserve_blocks_prv => dbcsr_reserve_blocks, dbcsr_reset_randmat_seed, &
dbcsr_run_tests, dbcsr_scale_prv => dbcsr_scale, dbcsr_set_config, &
dbcsr_set_prv => dbcsr_set, dbcsr_sum_replicated_prv => dbcsr_sum_replicated, &
@ -146,9 +146,6 @@ MODULE cp_dbcsr_api
PUBLIC :: dbcsr_run_tests
PUBLIC :: dbcsr_test_mm
! high level matrix functions
PUBLIC :: dbcsr_print_block_sum
! csr conversion
PUBLIC :: dbcsr_csr_type
PUBLIC :: dbcsr_csr_p_type
@ -1091,22 +1088,6 @@ CONTAINS
END IF
END SUBROUTINE dbcsr_multiply
! **************************************************************************************************
!> \brief ...
!> \param matrix ...
!> \param unit_nr ...
! **************************************************************************************************
SUBROUTINE dbcsr_print_block_sum(matrix, unit_nr)
TYPE(dbcsr_type), INTENT(IN) :: matrix
INTEGER, OPTIONAL :: unit_nr
IF (USE_DBCSR_BACKEND) THEN
CALL dbcsr_print_block_sum_prv(matrix%dbcsr, unit_nr)
ELSE
CPABORT("Not yet implemented for DBM.")
END IF
END SUBROUTINE dbcsr_print_block_sum
! **************************************************************************************************
!> \brief ...
!> \param matrix ...