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DBX: Remove dbcsr_iterator_next_1d_block

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Ole Schütt 2025-02-14 23:07:22 +01:00 • committed by Ole Schütt
parent f85442acf3
commit 599c882fa0
7 changed files with 15 additions and 42 deletions
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12
src/arnoldi/arnoldi_methods.F
View file

@ -207,7 +207,7 @@ CONTAINS
REAL(dp) :: rnorm
REAL(kind=dp) :: norm
REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: v_vec, w_vec
REAL(kind=dp), DIMENSION(:), POINTER :: data_vec
REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
TYPE(arnoldi_control_type), POINTER :: control
TYPE(arnoldi_data_type), POINTER :: ar_data
TYPE(dbcsr_iterator_type) :: iter
@ -235,9 +235,9 @@ CONTAINS
! Setup the initial normalized random vector (sufficient if it only happens on proc_col 0)
CALL dbcsr_iterator_start(iter, vectors%input_vec)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, data_vec, row_size=row_size, col_size=col_size)
CALL dbcsr_iterator_next_block(iter, row, col, data_block, row_size=row_size, col_size=col_size)
iseed(1) = 2; iseed(2) = MOD(row, 4095); iseed(3) = MOD(col, 4095); iseed(4) = 11
CALL dlarnv(2, iseed, row_size*col_size, data_vec)
CALL dlarnv(2, iseed, row_size*col_size, data_block)
END DO
CALL dbcsr_iterator_stop(iter)
END IF
@ -298,7 +298,7 @@ CONTAINS
REAL(dp) :: rnorm
REAL(kind=dp) :: denom, norm
REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: v_vec, w_vec
REAL(kind=dp), DIMENSION(:), POINTER :: data_vec
REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
TYPE(arnoldi_control_type), POINTER :: control
TYPE(arnoldi_data_type), POINTER :: ar_data
TYPE(dbcsr_iterator_type) :: iter
@ -326,9 +326,9 @@ CONTAINS
! Setup the initial normalized random vector (sufficient if it only happens on proc_col 0)
CALL dbcsr_iterator_start(iter, vectors%input_vec)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, data_vec, row_size=row_size, col_size=col_size)
CALL dbcsr_iterator_next_block(iter, row, col, data_block, row_size=row_size, col_size=col_size)
iseed(1) = 2; iseed(2) = MOD(row, 4095); iseed(3) = MOD(col, 4095); iseed(4) = 11
CALL dlarnv(2, iseed, row_size*col_size, data_vec)
CALL dlarnv(2, iseed, row_size*col_size, data_block)
END DO
CALL dbcsr_iterator_stop(iter)
END IF

26
src/dbx/cp_dbcsr_api.F
View file

@ -242,7 +242,6 @@ MODULE cp_dbcsr_api
INTERFACE dbcsr_iterator_next_block
MODULE PROCEDURE dbcsr_iterator_next_block_index
MODULE PROCEDURE dbcsr_iterator_next_1d_block
MODULE PROCEDURE dbcsr_iterator_next_2d_block
END INTERFACE
@ -1034,31 +1033,6 @@ CONTAINS
CALL dbcsr_iterator_next_block_prv(iterator%prv, row=row, column=column, blk=blk)
END SUBROUTINE dbcsr_iterator_next_block_index
! **************************************************************************************************
!> \brief ...
!> \param iterator ...
!> \param row ...
!> \param column ...
!> \param block ...
!> \param block_number ...
!> \param row_size ...
!> \param col_size ...
!> \param row_offset ...
!> \param col_offset ...
! **************************************************************************************************
SUBROUTINE dbcsr_iterator_next_1d_block(iterator, row, column, block, &
block_number, row_size, col_size, &
row_offset, col_offset)
TYPE(dbcsr_iterator_type), INTENT(INOUT) :: iterator
INTEGER, INTENT(OUT) :: row, column
REAL(kind=dp), DIMENSION(:), POINTER :: block
INTEGER, INTENT(OUT), OPTIONAL :: block_number, row_size, col_size, &
row_offset, col_offset
CALL dbcsr_iterator_next_block_prv(iterator%prv, row, column, block, block_number, &
row_size, col_size, row_offset, col_offset)
END SUBROUTINE dbcsr_iterator_next_1d_block
! **************************************************************************************************
!> \brief ...
!> \param iterator ...

2
src/emd/rt_propagation_methods.F
View file

@ -534,7 +534,7 @@ CONTAINS
INTEGER :: col_atom, handle, row_atom
LOGICAL :: found
REAL(dp), DIMENSION(:), POINTER :: block_values, block_values2
REAL(dp), DIMENSION(:, :), POINTER :: block_values, block_values2
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_type), POINTER :: tmp

2
src/emd/rt_propagation_output.F
View file

@ -476,7 +476,7 @@ CONTAINS
INTEGER :: col_atom, group_handle, handle, i, &
ispin, row_atom
REAL(dp) :: alpha, max_alpha
REAL(dp), DIMENSION(:), POINTER :: block_values
REAL(dp), DIMENSION(:, :), POINTER :: block_values
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_new
TYPE(dbcsr_type), POINTER :: tmp

2
src/emd/rt_propagation_utils.F
View file

@ -131,7 +131,7 @@ CONTAINS
nder, row_atom
INTEGER, DIMENSION(6, 2) :: c_map_mat
LOGICAL :: return_s_derivatives
REAL(dp), DIMENSION(:), POINTER :: block_values
REAL(dp), DIMENSION(:, :), POINTER :: block_values
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: C_mat, S_der, s_derivs
TYPE(dbcsr_type), POINTER :: B_mat, tmp_mat, tmp_mat2

7
src/qs_scf_block_davidson.F
View file

@ -483,9 +483,8 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'generate_extended_space_sparse'
INTEGER :: col, col_offset, handle, homo, i_first, i_last, imo, iteration, j, jj, k, &
max_iter, n, nao, nmat, nmat2, nmo, nmo_converged, nmo_not_converged, nset, nset_conv, &
nset_not_conv, row
INTEGER :: col_offset, handle, homo, i_first, i_last, imo, iteration, j, jj, k, max_iter, n, &
nao, nmat, nmat2, nmo, nmo_converged, nmo_not_converged, nset, nset_conv, nset_not_conv
INTEGER, ALLOCATABLE, DIMENSION(:) :: iconv, inotconv
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: iconv_set, inotconv_set
LOGICAL :: converged, do_apply_preconditioner
@ -577,7 +576,7 @@ CONTAINS
vnorm = 0.0_dp
CALL dbcsr_iterator_start(iter, matrix_z)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, block, col_offset=col_offset)
CALL dbcsr_iterator_next_block(iter, block=block, col_offset=col_offset)
DO j = 1, SIZE(block, 2)
vnorm(col_offset + j - 1) = vnorm(col_offset + j - 1) + SUM(block(:, j)**2)
END DO

6
src/rt_propagation_forces.F
View file

@ -168,7 +168,7 @@ CONTAINS
INTEGER :: col_atom, i, ikind, kind_atom, row_atom
LOGICAL :: found
REAL(dp), DIMENSION(:), POINTER :: block_values, block_values2
REAL(dp), DIMENSION(:, :), POINTER :: block_values, block_values2
TYPE(dbcsr_iterator_type) :: iter
DO i = 1, 3
@ -185,7 +185,7 @@ CONTAINS
!The block_values are in a vector format,
! so the dot_product is the sum over all elements of the hamand product, that I need
force(ikind)%ehrenfest(i, kind_atom) = force(ikind)%ehrenfest(i, kind_atom) + &
2.0_dp*DOT_PRODUCT(block_values, block_values2)
2.0_dp*SUM(block_values*block_values2)
END IF
END DO
CALL dbcsr_iterator_stop(iter)
@ -202,7 +202,7 @@ CONTAINS
!The block_values are in a vector format, so the dot_product is
! the sum over all elements of the hamand product, that I need
force(ikind)%ehrenfest(i, kind_atom) = force(ikind)%ehrenfest(i, kind_atom) + &
2.0_dp*DOT_PRODUCT(block_values, block_values2)
2.0_dp*SUM(block_values*block_values2)
END IF
END DO
CALL dbcsr_iterator_stop(iter)