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Remove specific CP2K functions from the DBCSR API

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svn-origin-rev: 18564
This commit is contained in:
Alfio Lazzaro 2018-07-31 17:35:49 +00:00
parent 26e824e997
commit fa1aae889d
82 changed files with 639 additions and 570 deletions
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9
src/admm_dm_methods.F
View file

@ -13,12 +13,13 @@ 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_deallocate_matrix_set, 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
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

14
src/almo_scf_qs.F
View file

@ -21,6 +21,7 @@ MODULE almo_scf_qs
pbc
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
@ -32,13 +33,12 @@ MODULE almo_scf_qs
cp_logger_type
USE cp_units, ONLY: cp_unit_to_cp2k
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_complete_redistribute, dbcsr_copy, &
dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_get, &
dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, &
dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, dbcsr_get_num_blocks, &
dbcsr_get_stored_coordinates, dbcsr_multiply, dbcsr_nblkcols_total, dbcsr_nblkrows_total, &
dbcsr_p_type, dbcsr_release, dbcsr_reserve_block2d, dbcsr_set, dbcsr_type, &
dbcsr_type_no_symmetry, dbcsr_work_create
dbcsr_complete_redistribute, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, &
dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_new, &
dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, &
dbcsr_get_block_p, dbcsr_get_info, dbcsr_get_num_blocks, dbcsr_get_stored_coordinates, &
dbcsr_multiply, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, &
dbcsr_reserve_block2d, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_work_create
USE input_constants, ONLY: almo_constraint_ao_overlap,&
almo_constraint_block_diagonal,&
almo_constraint_distance,&

299
src/cp_dbcsr_operations.F
View file

@ -20,11 +20,12 @@ MODULE cp_dbcsr_operations
USE dbcsr_api, ONLY: dbcsr_distribution_get, &
convert_sizes_to_offsets, dbcsr_add, &
dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix, &
dbcsr_desymmetrize, dbcsr_distribution_new, &
dbcsr_get_data_type, dbcsr_get_info, dbcsr_get_matrix_type, &
dbcsr_iterator_type, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, &
dbcsr_multiply, dbcsr_norm, dbcsr_release, &
dbcsr_multiply, dbcsr_norm, dbcsr_p_type, dbcsr_release, &
dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_type, &
dbcsr_valid_index, dbcsr_verify_matrix, &
dbcsr_distribution_type, dbcsr_distribution_release, &
@ -70,14 +71,26 @@ MODULE cp_dbcsr_operations
PUBLIC :: dbcsr_copy_columns_hack
! matrix set
PUBLIC :: dbcsr_allocate_matrix_set
PUBLIC :: dbcsr_deallocate_matrix_set
INTERFACE dbcsr_allocate_matrix_set
#:for ii in range(1, 6)
MODULE PROCEDURE allocate_dbcsr_matrix_set_${ii}$d
#:endfor
END INTERFACE
INTERFACE dbcsr_deallocate_matrix_set
#:for ii in range(1, 6)
MODULE PROCEDURE deallocate_dbcsr_matrix_set_${ii}$d
#:endfor
END INTERFACE
PRIVATE
CONTAINS
#:for fm, type, constr in [("fm", "REAL", "REAL"), ("cfm", "COMPLEX", "CMPLX")]
! **************************************************************************************************
@ -1269,4 +1282,282 @@ CONTAINS
END SUBROUTINE dbcsr_create_dist_block_cyclic
! **************************************************************************************************
!> \brief Allocate and initialize a real matrix 1-dimensional set.
!> \param[in,out] matrix_set Set containing the DBCSR matrices
!> \param[in] nmatrix Size of set
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE allocate_dbcsr_matrix_set_1d(matrix_set, nmatrix)
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_set
INTEGER, INTENT(IN) :: nmatrix
CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_1d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix
IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set)
ALLOCATE (matrix_set(nmatrix))
DO imatrix = 1, nmatrix
NULLIFY (matrix_set(imatrix)%matrix)
END DO
END SUBROUTINE allocate_dbcsr_matrix_set_1d
! **************************************************************************************************
!> \brief Allocate and initialize a real matrix 2-dimensional set.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \param[in] nmatrix Size of set
!> \param mmatrix ...
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE allocate_dbcsr_matrix_set_2d(matrix_set, nmatrix, mmatrix)
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_set
INTEGER, INTENT(IN) :: nmatrix, mmatrix
CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_2d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix
IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set)
ALLOCATE (matrix_set(nmatrix, mmatrix))
DO jmatrix = 1, mmatrix
DO imatrix = 1, nmatrix
NULLIFY (matrix_set(imatrix, jmatrix)%matrix)
END DO
END DO
END SUBROUTINE allocate_dbcsr_matrix_set_2d
! **************************************************************************************************
!> \brief Allocate and initialize a real matrix 3-dimensional set.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \param[in] nmatrix Size of set
!> \param mmatrix ...
!> \param pmatrix ...
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE allocate_dbcsr_matrix_set_3d(matrix_set, nmatrix, mmatrix, pmatrix)
TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: matrix_set
INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix
CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_3d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix
IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set)
ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix))
DO kmatrix = 1, pmatrix
DO jmatrix = 1, mmatrix
DO imatrix = 1, nmatrix
NULLIFY (matrix_set(imatrix, jmatrix, kmatrix)%matrix)
END DO
END DO
END DO
END SUBROUTINE allocate_dbcsr_matrix_set_3d
! **************************************************************************************************
!> \brief Allocate and initialize a real matrix 4-dimensional set.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \param[in] nmatrix Size of set
!> \param mmatrix ...
!> \param pmatrix ...
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE allocate_dbcsr_matrix_set_4d(matrix_set, nmatrix, mmatrix, pmatrix, qmatrix)
TYPE(dbcsr_p_type), DIMENSION(:, :, :,:), POINTER :: matrix_set
INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix, qmatrix
CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_4d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix, lmatrix
IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set)
ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix, qmatrix))
DO lmatrix = 1, qmatrix
DO kmatrix = 1, pmatrix
DO jmatrix = 1, mmatrix
DO imatrix = 1, nmatrix
NULLIFY (matrix_set(imatrix, jmatrix, kmatrix, lmatrix)%matrix)
END DO
END DO
END DO
END DO
END SUBROUTINE allocate_dbcsr_matrix_set_4d
! **************************************************************************************************
!> \brief Allocate and initialize a real matrix 5-dimensional set.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \param[in] nmatrix Size of set
!> \param mmatrix ...
!> \param pmatrix ...
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE allocate_dbcsr_matrix_set_5d(matrix_set, nmatrix, mmatrix, pmatrix, qmatrix, smatrix)
TYPE(dbcsr_p_type), DIMENSION(:, :, :,:,:), POINTER :: matrix_set
INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix, qmatrix, smatrix
CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_5d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix, lmatrix, hmatrix
IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set)
ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix, qmatrix, smatrix))
DO hmatrix = 1, smatrix
DO lmatrix = 1, qmatrix
DO kmatrix = 1, pmatrix
DO jmatrix = 1, mmatrix
DO imatrix = 1, nmatrix
NULLIFY (matrix_set(imatrix, jmatrix, kmatrix, lmatrix, hmatrix)%matrix)
END DO
END DO
END DO
END DO
END DO
END SUBROUTINE allocate_dbcsr_matrix_set_5d
! **************************************************************************************************
!> \brief Deallocate a real matrix set and release all of the member matrices.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE deallocate_dbcsr_matrix_set_1d(matrix_set)
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_set
CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_1d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix
IF (ASSOCIATED(matrix_set)) THEN
DO imatrix = 1, SIZE(matrix_set)
CALL dbcsr_deallocate_matrix(matrix_set(imatrix)%matrix)
END DO
DEALLOCATE (matrix_set)
END IF
END SUBROUTINE deallocate_dbcsr_matrix_set_1d
! **************************************************************************************************
!> \brief Deallocate a real matrix set and release all of the member matrices.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE deallocate_dbcsr_matrix_set_2d(matrix_set)
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_set
CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_2d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix
IF (ASSOCIATED(matrix_set)) THEN
DO jmatrix = 1, SIZE(matrix_set, 2)
DO imatrix = 1, SIZE(matrix_set, 1)
CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix)%matrix)
END DO
END DO
DEALLOCATE (matrix_set)
END IF
END SUBROUTINE deallocate_dbcsr_matrix_set_2d
! **************************************************************************************************
!> \brief Deallocate a real matrix set and release all of the member matrices.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE deallocate_dbcsr_matrix_set_3d(matrix_set)
TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: matrix_set
CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_3d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix
IF (ASSOCIATED(matrix_set)) THEN
DO kmatrix = 1, SIZE(matrix_set, 3)
DO jmatrix = 1, SIZE(matrix_set, 2)
DO imatrix = 1, SIZE(matrix_set, 1)
CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix)%matrix)
END DO
END DO
END DO
DEALLOCATE (matrix_set)
END IF
END SUBROUTINE deallocate_dbcsr_matrix_set_3d
! **************************************************************************************************
!> \brief Deallocate a real matrix set and release all of the member matrices.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE deallocate_dbcsr_matrix_set_4d(matrix_set)
TYPE(dbcsr_p_type), DIMENSION(:, :, :, :), POINTER :: matrix_set
CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_4d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix, lmatrix
IF (ASSOCIATED(matrix_set)) THEN
DO lmatrix= 1, SIZE(matrix_set, 4)
DO kmatrix = 1, SIZE(matrix_set, 3)
DO jmatrix = 1, SIZE(matrix_set, 2)
DO imatrix = 1, SIZE(matrix_set, 1)
CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix, lmatrix)%matrix)
END DO
END DO
END DO
END DO
DEALLOCATE (matrix_set)
END IF
END SUBROUTINE deallocate_dbcsr_matrix_set_4d
! **************************************************************************************************
!> \brief Deallocate a real matrix set and release all of the member matrices.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE deallocate_dbcsr_matrix_set_5d(matrix_set)
TYPE(dbcsr_p_type), DIMENSION(:, :, :, :, :), POINTER :: matrix_set
CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_5d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix, hmatrix, lmatrix
IF (ASSOCIATED(matrix_set)) THEN
DO hmatrix= 1, SIZE(matrix_set, 5)
DO lmatrix= 1, SIZE(matrix_set, 4)
DO kmatrix = 1, SIZE(matrix_set, 3)
DO jmatrix = 1, SIZE(matrix_set, 2)
DO imatrix = 1, SIZE(matrix_set, 1)
CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix, lmatrix, hmatrix)%matrix)
END DO
END DO
END DO
END DO
END DO
DEALLOCATE (matrix_set)
END IF
END SUBROUTINE deallocate_dbcsr_matrix_set_5d
END MODULE cp_dbcsr_operations

299
src/dbcsr/dbcsr_api.F
View file

@ -243,10 +243,6 @@ MODULE dbcsr_api
PUBLIC :: dbcsr_sum_replicated
PUBLIC :: dbcsr_distribute
! matrix set
PUBLIC :: dbcsr_allocate_matrix_set
PUBLIC :: dbcsr_deallocate_matrix_set
! misc
PUBLIC :: dbcsr_distribution_get_num_images
PUBLIC :: convert_offsets_to_sizes
@ -390,22 +386,6 @@ MODULE dbcsr_api
MODULE PROCEDURE dbcsr_reserve_block2d_c, dbcsr_reserve_block2d_z
END INTERFACE
INTERFACE dbcsr_allocate_matrix_set
MODULE PROCEDURE allocate_dbcsr_matrix_set
MODULE PROCEDURE allocate_dbcsr_matrix_set_2d
MODULE PROCEDURE allocate_dbcsr_matrix_set_3d
MODULE PROCEDURE allocate_dbcsr_matrix_set_4d
MODULE PROCEDURE allocate_dbcsr_matrix_set_5d
END INTERFACE
INTERFACE dbcsr_deallocate_matrix_set
MODULE PROCEDURE deallocate_dbcsr_matrix_set
MODULE PROCEDURE deallocate_dbcsr_matrix_set_2d
MODULE PROCEDURE deallocate_dbcsr_matrix_set_3d
MODULE PROCEDURE deallocate_dbcsr_matrix_set_4d
MODULE PROCEDURE deallocate_dbcsr_matrix_set_5d
END INTERFACE
INTERFACE csr_create
MODULE PROCEDURE csr_create_new, csr_create_template
END INTERFACE
@ -1541,285 +1521,6 @@ CONTAINS
END SUBROUTINE dbcsr_deallocate_matrix
! **************************************************************************************************
!> \brief Allocate and initialize a real matrix 1-dimensional set.
!> \param[in,out] matrix_set Set containing the DBCSR matrices
!> \param[in] nmatrix Size of set
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE allocate_dbcsr_matrix_set(matrix_set, nmatrix)
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_set
INTEGER, INTENT(IN) :: nmatrix
CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix
IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set)
ALLOCATE (matrix_set(nmatrix))
DO imatrix = 1, nmatrix
NULLIFY (matrix_set(imatrix)%matrix)
END DO
END SUBROUTINE allocate_dbcsr_matrix_set
! **************************************************************************************************
!> \brief Allocate and initialize a real matrix 2-dimensional set.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \param[in] nmatrix Size of set
!> \param mmatrix ...
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE allocate_dbcsr_matrix_set_2d(matrix_set, nmatrix, mmatrix)
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_set
INTEGER, INTENT(IN) :: nmatrix, mmatrix
CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_2d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix
IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set)
ALLOCATE (matrix_set(nmatrix, mmatrix))
DO jmatrix = 1, mmatrix
DO imatrix = 1, nmatrix
NULLIFY (matrix_set(imatrix, jmatrix)%matrix)
END DO
END DO
END SUBROUTINE allocate_dbcsr_matrix_set_2d
! **************************************************************************************************
!> \brief Allocate and initialize a real matrix 3-dimensional set.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \param[in] nmatrix Size of set
!> \param mmatrix ...
!> \param pmatrix ...
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE allocate_dbcsr_matrix_set_3d(matrix_set, nmatrix, mmatrix, pmatrix)
TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: matrix_set
INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix
CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_3d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix
IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set)
ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix))
DO kmatrix = 1, pmatrix
DO jmatrix = 1, mmatrix
DO imatrix = 1, nmatrix
NULLIFY (matrix_set(imatrix, jmatrix, kmatrix)%matrix)
END DO
END DO
END DO
END SUBROUTINE allocate_dbcsr_matrix_set_3d
! **************************************************************************************************
!> \brief Allocate and initialize a real matrix 4-dimensional set.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \param[in] nmatrix Size of set
!> \param mmatrix ...
!> \param pmatrix ...
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE allocate_dbcsr_matrix_set_4d(matrix_set, nmatrix, mmatrix, pmatrix, qmatrix)
TYPE(dbcsr_p_type), DIMENSION(:, :, :,:), POINTER :: matrix_set
INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix, qmatrix
CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_4d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix, lmatrix
IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set)
ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix, qmatrix))
DO lmatrix = 1, qmatrix
DO kmatrix = 1, pmatrix
DO jmatrix = 1, mmatrix
DO imatrix = 1, nmatrix
NULLIFY (matrix_set(imatrix, jmatrix, kmatrix, lmatrix)%matrix)
END DO
END DO
END DO
END DO
END SUBROUTINE allocate_dbcsr_matrix_set_4d
! **************************************************************************************************
!> \brief Allocate and initialize a real matrix 5-dimensional set.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \param[in] nmatrix Size of set
!> \param mmatrix ...
!> \param pmatrix ...
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE allocate_dbcsr_matrix_set_5d(matrix_set, nmatrix, mmatrix, pmatrix, qmatrix, smatrix)
TYPE(dbcsr_p_type), DIMENSION(:, :, :,:,:), POINTER :: matrix_set
INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix, qmatrix, smatrix
CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_5d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix, lmatrix, hmatrix
IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set)
ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix, qmatrix, smatrix))
DO hmatrix = 1, smatrix
DO lmatrix = 1, qmatrix
DO kmatrix = 1, pmatrix
DO jmatrix = 1, mmatrix
DO imatrix = 1, nmatrix
NULLIFY (matrix_set(imatrix, jmatrix, kmatrix, lmatrix, hmatrix)%matrix)
END DO
END DO
END DO
END DO
END DO
END SUBROUTINE allocate_dbcsr_matrix_set_5d
! **************************************************************************************************
!> \brief Deallocate a real matrix set and release all of the member matrices.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE deallocate_dbcsr_matrix_set(matrix_set)
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_set
CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix
IF (ASSOCIATED(matrix_set)) THEN
DO imatrix = 1, SIZE(matrix_set)
CALL dbcsr_deallocate_matrix(matrix_set(imatrix)%matrix)
END DO
DEALLOCATE (matrix_set)
END IF
END SUBROUTINE deallocate_dbcsr_matrix_set
! **************************************************************************************************
!> \brief Deallocate a real matrix set and release all of the member matrices.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE deallocate_dbcsr_matrix_set_2d(matrix_set)
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_set
CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_2d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix
IF (ASSOCIATED(matrix_set)) THEN
DO jmatrix = 1, SIZE(matrix_set, 2)
DO imatrix = 1, SIZE(matrix_set, 1)
CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix)%matrix)
END DO
END DO
DEALLOCATE (matrix_set)
END IF
END SUBROUTINE deallocate_dbcsr_matrix_set_2d
! **************************************************************************************************
!> \brief Deallocate a real matrix set and release all of the member matrices.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE deallocate_dbcsr_matrix_set_3d(matrix_set)
TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: matrix_set
CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_3d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix
IF (ASSOCIATED(matrix_set)) THEN
DO kmatrix = 1, SIZE(matrix_set, 3)
DO jmatrix = 1, SIZE(matrix_set, 2)
DO imatrix = 1, SIZE(matrix_set, 1)
CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix)%matrix)
END DO
END DO
END DO
DEALLOCATE (matrix_set)
END IF
END SUBROUTINE deallocate_dbcsr_matrix_set_3d
! **************************************************************************************************
!> \brief Deallocate a real matrix set and release all of the member matrices.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE deallocate_dbcsr_matrix_set_4d(matrix_set)
TYPE(dbcsr_p_type), DIMENSION(:, :, :, :), POINTER :: matrix_set
CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_4d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix, lmatrix
IF (ASSOCIATED(matrix_set)) THEN
DO lmatrix= 1, SIZE(matrix_set, 4)
DO kmatrix = 1, SIZE(matrix_set, 3)
DO jmatrix = 1, SIZE(matrix_set, 2)
DO imatrix = 1, SIZE(matrix_set, 1)
CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix, lmatrix)%matrix)
END DO
END DO
END DO
END DO
DEALLOCATE (matrix_set)
END IF
END SUBROUTINE deallocate_dbcsr_matrix_set_4d
! **************************************************************************************************
!> \brief Deallocate a real matrix set and release all of the member matrices.
!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type
!> \par History
!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR
! **************************************************************************************************
SUBROUTINE deallocate_dbcsr_matrix_set_5d(matrix_set)
TYPE(dbcsr_p_type), DIMENSION(:, :, :, :, :), POINTER :: matrix_set
CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_5d', &
routineP = moduleN//':'//routineN
INTEGER :: imatrix, jmatrix, kmatrix, hmatrix, lmatrix
IF (ASSOCIATED(matrix_set)) THEN
DO hmatrix= 1, SIZE(matrix_set, 5)
DO lmatrix= 1, SIZE(matrix_set, 4)
DO kmatrix = 1, SIZE(matrix_set, 3)
DO jmatrix = 1, SIZE(matrix_set, 2)
DO imatrix = 1, SIZE(matrix_set, 1)
CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix, lmatrix, hmatrix)%matrix)
END DO
END DO
END DO
END DO
END DO
DEALLOCATE (matrix_set)
END IF
END SUBROUTINE deallocate_dbcsr_matrix_set_5d
! **************************************************************************************************
!> \brief ...
!> \param matrix ...

2
src/dbcsr/ops/dbcsr_io.F
View file

@ -557,7 +557,7 @@ CONTAINS
IF (m .GT. 10000) m = 0
IF (n .GT. 10000) n = 0
IF (m*n .LT. 1 .OR. m*n .GT. SIZE(matrix)) RETURN
WRITE (f, FMT="('(',I4,'(F15.9))')") cols
WRITE (f, FMT="('(',I4,'(F9.4))')") cols
DO r = 1, rows
IF (.NOT. t) THEN
WRITE (iunit, FMT=f) matrix(r:r+(cols-1)*rows:rows)

12
src/dm_ls_scf_qs.F
View file

@ -14,18 +14,18 @@ MODULE dm_ls_scf_qs
USE atomic_kind_types, ONLY: atomic_kind_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE cp_para_types, ONLY: cp_para_env_type
USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_complete_redistribute, dbcsr_copy, &
dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_get, &
dbcsr_distribution_hold, dbcsr_distribution_new, dbcsr_distribution_release, &
dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_info, dbcsr_multiply, &
dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, &
dbcsr_type_real_4, dbcsr_type_real_8
dbcsr_complete_redistribute, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, &
dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_hold, &
dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, &
dbcsr_finalize, dbcsr_get_info, dbcsr_multiply, dbcsr_nblkrows_total, dbcsr_p_type, &
dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_real_4, dbcsr_type_real_8
USE dm_ls_scf_types, ONLY: ls_cluster_atomic,&
ls_cluster_molecular,&
ls_mstruct_type,&

6
src/emd/rt_hfx_utils.F
View file

@ -13,9 +13,9 @@
MODULE rt_hfx_utils
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_create,&
dbcsr_deallocate_matrix_set,&
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_create,&
dbcsr_p_type,&
dbcsr_set,&
dbcsr_type_antisymmetric

14
src/emd/rt_propagation_methods.F
View file

@ -19,7 +19,9 @@ MODULE rt_propagation_methods
USE cp_control_types, ONLY: rtp_control_type
USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,&
cp_dbcsr_cholesky_invert
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_double,&
@ -37,11 +39,11 @@ MODULE rt_propagation_methods
cp_logger_type,&
cp_to_string
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, &
dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, dbcsr_filter, dbcsr_frobenius_norm, &
dbcsr_get_block_p, dbcsr_init_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_transposed, dbcsr_type
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, &
dbcsr_filter, dbcsr_frobenius_norm, dbcsr_get_block_p, dbcsr_init_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_transposed, dbcsr_type
USE input_constants, ONLY: do_arnoldi,&
do_bch,&
do_em,&

14
src/emd/rt_propagation_output.F
View file

@ -11,7 +11,9 @@
MODULE rt_propagation_output
USE atomic_kind_types, ONLY: atomic_kind_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_double,&
@ -35,11 +37,11 @@ MODULE rt_propagation_output
cp_print_key_unit_nr
USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_binary_write, dbcsr_checksum, dbcsr_copy, &
dbcsr_create, dbcsr_deallocate_matrix, dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, &
dbcsr_filter, dbcsr_get_info, dbcsr_get_occupation, dbcsr_init_p, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type
dbcsr_add, dbcsr_binary_write, dbcsr_checksum, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_filter, dbcsr_get_info, &
dbcsr_get_occupation, dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_scale, &
dbcsr_set, dbcsr_type
USE input_constants, ONLY: ehrenfest,&
real_time_propagation
USE input_section_types, ONLY: section_get_ivals,&

11
src/emd/rt_propagation_utils.F
View file

@ -12,7 +12,8 @@ MODULE rt_propagation_utils
USE atomic_kind_types, ONLY: atomic_kind_type
USE cp_control_types, ONLY: dft_control_type,&
rtp_control_type
USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t
USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_get_info,&
@ -27,10 +28,10 @@ MODULE rt_propagation_utils
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_copy_into_existing, &
dbcsr_create, dbcsr_deallocate_matrix, dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, &
dbcsr_distribution_type, dbcsr_filter, dbcsr_get_info, dbcsr_iterator_blocks_left, &
dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type
dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_distribution_type, &
dbcsr_filter, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_scale, &
dbcsr_set, dbcsr_type
USE input_constants, ONLY: use_restart_wfn,&
use_rt_restart
USE input_section_types, ONLY: section_vals_get_subs_vals,&

6
src/et_coupling.F
View file

@ -10,7 +10,8 @@
! **************************************************************************************************
MODULE et_coupling
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_invert,&
cp_fm_transpose
USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
@ -28,8 +29,7 @@ MODULE et_coupling
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE dbcsr_api, ONLY: dbcsr_p_type
USE input_constants, ONLY: cdft_alpha_constraint,&
cdft_beta_constraint,&
cdft_charge_constraint,&

11
src/kg_energy_corrections.F
View file

@ -22,7 +22,9 @@ MODULE kg_energy_corrections
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr
copy_fm_to_dbcsr,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_triangular_invert
USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
USE cp_fm_diag, ONLY: choose_eigv_solver
@ -39,10 +41,9 @@ MODULE kg_energy_corrections
cp_logger_type
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_filter, &
dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_set, &
dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, &
dbcsr_filter, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric
USE distribution_1d_types, ONLY: distribution_1d_type
USE distribution_2d_types, ONLY: distribution_2d_type
USE external_potential_types, ONLY: get_potential,&

4
src/kg_environment_types.F
View file

@ -11,8 +11,8 @@
!> \author Martin Haeufel
! **************************************************************************************************
MODULE kg_environment_types
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_p_type
USE input_section_types, ONLY: section_vals_type
USE kinds, ONLY: dp
USE lri_environment_types, ONLY: lri_density_release,&

14
src/kg_tnadd_mat.F
View file

@ -15,10 +15,16 @@ MODULE kg_tnadd_mat
USE basis_set_types, ONLY: gto_basis_set_p_type,&
gto_basis_set_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_create, dbcsr_deallocate_matrix_set, &
dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_p_type, dbcsr_set, &
dbcsr_type_symmetric
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_add,&
dbcsr_create,&
dbcsr_distribution_type,&
dbcsr_finalize,&
dbcsr_get_block_p,&
dbcsr_p_type,&
dbcsr_set,&
dbcsr_type_symmetric
USE external_potential_types, ONLY: get_potential,&
local_potential_type
USE kg_environment_types, ONLY: kg_environment_type

4
src/kpoint_transitional.F
View file

@ -15,8 +15,8 @@
!> \author Ole Schuett
! **************************************************************************************************
MODULE kpoint_transitional
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_p_type
#include "./base/base_uses.f90"
IMPLICIT NONE

4
src/lri_environment_types.F
View file

@ -19,8 +19,8 @@ MODULE lri_environment_types
USE basis_set_types, ONLY: deallocate_gto_basis_set,&
gto_basis_set_p_type,&
gto_basis_set_type
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_p_type
USE kinds, ONLY: INT_8,&
dp,&
sp

6
src/mao_basis.F
View file

@ -15,9 +15,9 @@ MODULE mao_basis
USE basis_set_types, ONLY: gto_basis_set_p_type,&
gto_basis_set_type
USE cp_control_types, ONLY: dft_control_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_create,&
dbcsr_deallocate_matrix_set,&
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_create,&
dbcsr_distribution_type,&
dbcsr_p_type,&
dbcsr_reserve_diag_blocks,&

7
src/mao_methods.F
View file

@ -21,7 +21,8 @@ MODULE mao_methods
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
cp_dbcsr_plus_fm_fm_t
cp_dbcsr_plus_fm_fm_t,&
dbcsr_allocate_matrix_set
USE cp_fm_diag, ONLY: cp_fm_geeig
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
@ -31,8 +32,8 @@ MODULE mao_methods
cp_fm_type
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, &
dbcsr_get_block_p, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, 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_release, dbcsr_reserve_diag_blocks, dbcsr_set, dbcsr_trace, &
dbcsr_type, dbcsr_type_no_symmetry

5
src/mao_optimizer.F
View file

@ -11,9 +11,10 @@
!> \author JGH
! **************************************************************************************************
MODULE mao_optimizer
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_get_info, dbcsr_norm, &
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_get_info, dbcsr_norm, &
dbcsr_norm_maxabsnorm, dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_type, &
dbcsr_type_symmetric
USE kinds, ONLY: dp

14
src/mao_wfn_analysis.F
View file

@ -21,14 +21,16 @@ MODULE mao_wfn_analysis
USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,&
cp_dbcsr_cholesky_restore
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix_set, &
dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_get_block_diag, 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_release, dbcsr_replicate_all, dbcsr_reserve_diag_blocks, dbcsr_trace, &
dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric
dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, &
dbcsr_get_block_diag, 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_release, dbcsr_replicate_all, &
dbcsr_reserve_diag_blocks, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_type_symmetric
USE input_section_types, ONLY: section_vals_get,&
section_vals_type,&
section_vals_val_get

7
src/minbas_methods.F
View file

@ -13,7 +13,9 @@ MODULE minbas_methods
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr
copy_fm_to_dbcsr,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
USE cp_fm_diag, ONLY: choose_eigv_solver,&
cp_fm_power
@ -28,8 +30,7 @@ MODULE minbas_methods
USE cp_gemm_interface, ONLY: cp_gemm
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_create, dbcsr_deallocate_matrix_set, &
dbcsr_distribution_type, dbcsr_filter, dbcsr_iterator_blocks_left, &
dbcsr_create, dbcsr_distribution_type, dbcsr_filter, 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_reserve_diag_blocks, dbcsr_type, &
dbcsr_type_no_symmetry

14
src/minbas_wfn_analysis.F
View file

@ -20,7 +20,9 @@ MODULE minbas_wfn_analysis
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
cp_dbcsr_plus_fm_fm_t,&
cp_dbcsr_sm_fm_multiply
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
@ -38,11 +40,11 @@ MODULE minbas_wfn_analysis
USE cp_para_types, ONLY: cp_para_env_type
USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix_set, &
dbcsr_distribution_type, dbcsr_get_block_p, dbcsr_get_occupation, &
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_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric
dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_get_block_p, &
dbcsr_get_occupation, 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_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_type_symmetric
USE input_section_types, ONLY: section_get_ivals,&
section_vals_get,&
section_vals_get_subs_vals,&

14
src/mp2_cphf.F
View file

@ -15,7 +15,8 @@ MODULE mp2_cphf
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr
copy_fm_to_dbcsr,&
dbcsr_allocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_upper_to_full
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
@ -29,9 +30,14 @@ MODULE mp2_cphf
cp_fm_type
USE cp_gemm_interface, ONLY: cp_gemm
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_p_type, &
dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type_symmetric
USE dbcsr_api, ONLY: dbcsr_add,&
dbcsr_copy,&
dbcsr_create,&
dbcsr_p_type,&
dbcsr_release,&
dbcsr_scale,&
dbcsr_set,&
dbcsr_type_symmetric
USE hfx_energy_potential, ONLY: integrate_four_center
USE hfx_types, ONLY: alloc_containers,&
hfx_container_type,&

7
src/mp2_gpw.F
View file

@ -26,7 +26,9 @@ MODULE mp2_gpw
copy_fm_to_dbcsr,&
cp_dbcsr_dist2d_to_dist,&
cp_dbcsr_m_by_n_from_row_template,&
cp_dbcsr_m_by_n_from_template
cp_dbcsr_m_by_n_from_template,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
@ -50,8 +52,7 @@ MODULE mp2_gpw
cp_para_env_release
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add_on_diag, dbcsr_allocate_matrix_set, dbcsr_clear_mempools, dbcsr_copy, &
dbcsr_create, dbcsr_deallocate_matrix_set, dbcsr_distribution_new, &
dbcsr_add_on_diag, dbcsr_clear_mempools, dbcsr_copy, dbcsr_create, dbcsr_distribution_new, &
dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_get_block_p, &
dbcsr_get_info, dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, &

20
src/mp2_ri_gpw.F
View file

@ -37,7 +37,9 @@ MODULE mp2_ri_gpw
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
cp_dbcsr_m_by_n_from_template
cp_dbcsr_m_by_n_from_template,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_eri_mme_interface, ONLY: cp_eri_mme_param,&
cp_eri_mme_set_params
USE cp_fm_basic_linalg, ONLY: cp_fm_triangular_invert
@ -54,14 +56,14 @@ MODULE mp2_ri_gpw
cp_para_env_release
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix, dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, &
dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, &
dbcsr_get_stored_coordinates, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, &
dbcsr_p_type, dbcsr_put_block, dbcsr_release, dbcsr_release_p, dbcsr_reserve_all_blocks, &
dbcsr_reserve_blocks, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
dbcsr_type_no_symmetry, dbcsr_type_real_8, dbcsr_type_symmetric
dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, &
dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, &
dbcsr_get_block_p, dbcsr_get_info, dbcsr_get_stored_coordinates, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_put_block, &
dbcsr_release, dbcsr_release_p, dbcsr_reserve_all_blocks, dbcsr_reserve_blocks, dbcsr_set, &
dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_real_8, &
dbcsr_type_symmetric
USE dbcsr_tensor_api, ONLY: &
dbcsr_t_contract, dbcsr_t_create, dbcsr_t_destroy, dbcsr_t_distribution_destroy, &
dbcsr_t_distribution_new, dbcsr_t_distribution_type, dbcsr_t_get_block, &

9
src/mp2_ri_grad.F
View file

@ -16,7 +16,8 @@ MODULE mp2_ri_grad
pbc
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
dbcsr_deallocate_matrix_set
USE cp_eri_mme_interface, ONLY: cp_eri_mme_param
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
@ -34,9 +35,9 @@ MODULE mp2_ri_grad
cp_para_env_release
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, &
dbcsr_deallocate_matrix_set, dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_set, &
dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric
dbcsr_add, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, dbcsr_multiply, &
dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_transposed, dbcsr_type, &
dbcsr_type_no_symmetry, dbcsr_type_symmetric
USE gaussian_gridlevels, ONLY: gaussian_gridlevel
USE input_constants, ONLY: do_eri_gpw,&
do_eri_mme

6
src/mp2_ri_grad_util.F
View file

@ -14,7 +14,8 @@ MODULE mp2_ri_grad_util
cp_blacs_env_release,&
cp_blacs_env_type
USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
cp_dbcsr_m_by_n_from_template
cp_dbcsr_m_by_n_from_template,&
dbcsr_allocate_matrix_set
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
@ -28,8 +29,7 @@ MODULE mp2_ri_grad_util
cp_fm_type
USE cp_gemm_interface, ONLY: cp_gemm
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_iterator_blocks_left,&
USE dbcsr_api, ONLY: dbcsr_iterator_blocks_left,&
dbcsr_iterator_next_block,&
dbcsr_iterator_start,&
dbcsr_iterator_stop,&

4
src/negf_methods.F
View file

@ -22,6 +22,7 @@ MODULE negf_methods
cp_cfm_release, cp_cfm_retain, cp_cfm_set_submatrix, cp_cfm_start_copy_general, &
cp_cfm_to_fm, cp_cfm_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_scale,&
cp_fm_scale_and_add,&
cp_fm_trace
@ -40,8 +41,7 @@ MODULE negf_methods
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE cp_subsys_types, ONLY: cp_subsys_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_copy,&
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_deallocate_matrix,&
dbcsr_init_p,&
dbcsr_p_type,&

6
src/optimize_embedding_potential.F
View file

@ -13,7 +13,8 @@ MODULE optimize_embedding_potential
cp_blacs_env_release,&
cp_blacs_env_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
dbcsr_deallocate_matrix_set
USE cp_files, ONLY: close_file,&
open_file
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
@ -36,8 +37,7 @@ MODULE optimize_embedding_potential
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE dbcsr_api, ONLY: dbcsr_p_type
USE embed_types, ONLY: opt_embed_pot_type
USE force_env_types, ONLY: force_env_type
USE input_constants, ONLY: embed_level_shift,&

10
src/pexsi_methods.F
View file

@ -21,16 +21,16 @@ MODULE pexsi_methods
set_arnoldi_initial_vector,&
setup_arnoldi_data
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_to_csr_screening
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE dbcsr_api, ONLY: &
convert_csr_to_dbcsr, convert_dbcsr_to_csr, csr_create, csr_create_from_dbcsr, &
csr_destroy, csr_eqrow_floor_dist, csr_print_sparsity, dbcsr_allocate_matrix_set, &
dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, &
dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_get_info, dbcsr_has_symmetry, &
dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_type_real_8
csr_destroy, csr_eqrow_floor_dist, csr_print_sparsity, dbcsr_copy, &
dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_get, &
dbcsr_distribution_type, dbcsr_get_info, dbcsr_has_symmetry, dbcsr_p_type, dbcsr_release, &
dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_8
USE dm_ls_scf_qs, ONLY: matrix_ls_to_qs
USE dm_ls_scf_types, ONLY: ls_scf_env_type
USE input_section_types, ONLY: section_vals_type,&

4
src/qmmm_se_energy.F
View file

@ -14,6 +14,7 @@ MODULE qmmm_se_energy
USE cell_types, ONLY: cell_type,&
pbc
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
@ -22,8 +23,7 @@ MODULE qmmm_se_energy
cp_print_key_should_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_copy,&
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_get_block_p,&
dbcsr_p_type,&
dbcsr_set

4
src/qs_active_space_methods.F
View file

@ -19,7 +19,8 @@ MODULE qs_active_space_methods
USE cell_types, ONLY: cell_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,&
cp_dbcsr_sm_fm_multiply
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set
USE cp_files, ONLY: close_file,&
open_file
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
@ -43,7 +44,6 @@ MODULE qs_active_space_methods
USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
USE dbcsr_api, ONLY: csr_create,&
csr_type,&
dbcsr_allocate_matrix_set,&
dbcsr_copy,&
dbcsr_p_type,&
dbcsr_type

2
src/qs_active_space_types.F
View file

@ -11,11 +11,11 @@
! **************************************************************************************************
MODULE qs_active_space_types
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_fm_types, ONLY: cp_fm_p_type,&
cp_fm_release
USE dbcsr_api, ONLY: csr_destroy,&
csr_p_type,&
dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE kinds, ONLY: dp
USE qs_mo_types, ONLY: deallocate_mo_set,&

4
src/qs_basis_gradient.F
View file

@ -13,12 +13,12 @@ MODULE qs_basis_gradient
get_atomic_kind,&
get_atomic_kind_set
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_fm_types, ONLY: cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_copy,&
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_p_type,&
dbcsr_set,&
dbcsr_type

6
src/qs_collocate_density.F
View file

@ -41,6 +41,8 @@ MODULE qs_collocate_density
USE cell_types, ONLY: cell_type,&
pbc
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_types, ONLY: cp_fm_get_element,&
cp_fm_get_info,&
cp_fm_type
@ -49,9 +51,7 @@ MODULE qs_collocate_density
return_cube,&
return_cube_nonortho
USE d3_poly, ONLY: poly_cp2k2d3
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_copy,&
dbcsr_deallocate_matrix_set,&
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_get_block_p,&
dbcsr_p_type,&
dbcsr_type

4
src/qs_commutators.F
View file

@ -14,8 +14,8 @@ MODULE qs_commutators
USE commutator_rpnl, ONLY: build_com_rpnl
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_create,&
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_create,&
dbcsr_p_type,&
dbcsr_set
USE kinds, ONLY: dp

5
src/qs_core_hamiltonian.F
View file

@ -81,6 +81,8 @@ MODULE qs_core_hamiltonian
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_dbcsr_output, ONLY: cp_dbcsr_write_matrix_dist,&
cp_dbcsr_write_sparse_matrix
USE cp_log_handling, ONLY: cp_get_default_logger,&
@ -91,8 +93,7 @@ MODULE qs_core_hamiltonian
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_iterator_blocks_left, &
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_iterator_blocks_left, &
dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
dbcsr_p_type, dbcsr_type
USE input_constants, ONLY: do_admm_purify_none,&

2
src/qs_density_mixing_types.F
View file

@ -11,8 +11,8 @@
! **************************************************************************************************
MODULE qs_density_mixing_types
USE ao_util, ONLY: exp_radius
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,&
dbcsr_deallocate_matrix_set,&
dbcsr_p_type,&
dbcsr_type
USE input_constants, ONLY: broy_mix,&

12
src/qs_dftb_matrices.F
View file

@ -20,6 +20,8 @@ MODULE qs_dftb_matrices
USE cp_control_types, ONLY: dft_control_type,&
dftb_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
@ -29,11 +31,11 @@ MODULE qs_dftb_matrices
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
convert_offsets_to_sizes, dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_finalize, 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_set, &
dbcsr_trace, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_symmetric
convert_offsets_to_sizes, dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, &
dbcsr_finalize, 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_set, dbcsr_trace, dbcsr_type, dbcsr_type_antisymmetric, &
dbcsr_type_symmetric
USE erf_fn, ONLY: erfc
USE ewald_environment_types, ONLY: ewald_env_create,&
ewald_env_get,&

4
src/qs_efield_berry.F
View file

@ -30,7 +30,8 @@ MODULE qs_efield_berry
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr,&
cp_dbcsr_plus_fm_fm_t,&
cp_dbcsr_sm_fm_multiply
cp_dbcsr_sm_fm_multiply,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
@ -43,7 +44,6 @@ MODULE qs_efield_berry
USE cp_gemm_interface, ONLY: cp_gemm
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_deallocate_matrix_set,&
dbcsr_get_block_p,&
dbcsr_p_type,&
dbcsr_set,&

4
src/qs_energy_init.F
View file

@ -11,9 +11,9 @@
! **************************************************************************************************
MODULE qs_energy_init
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_copy,&
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_p_type,&
dbcsr_set,&
dbcsr_type

11
src/qs_fb_env_methods.F
View file

@ -13,7 +13,9 @@ MODULE qs_fb_env_methods
USE cell_types, ONLY: cell_type
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_gemm,&
cp_fm_symm,&
cp_fm_triangular_invert,&
@ -40,10 +42,9 @@ MODULE qs_fb_env_methods
USE cp_para_types, ONLY: cp_para_env_type
USE cp_units, ONLY: cp_unit_from_cp2k
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_create, dbcsr_deallocate_matrix_set, dbcsr_finalize, &
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_release, dbcsr_reserve_blocks, dbcsr_set, dbcsr_type, &
dbcsr_create, dbcsr_finalize, 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_release, dbcsr_reserve_blocks, dbcsr_set, dbcsr_type, &
dbcsr_type_no_symmetry
USE input_constants, ONLY: cholesky_dbcsr,&
cholesky_inverse,&

4
src/qs_force.F
View file

@ -14,6 +14,8 @@ MODULE qs_force
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind_set
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
USE cp_fm_types, ONLY: cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
@ -24,9 +26,7 @@ MODULE qs_force
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_add,&
dbcsr_allocate_matrix_set,&
dbcsr_copy,&
dbcsr_deallocate_matrix_set,&
dbcsr_p_type,&
dbcsr_set
USE dft_plus_u, ONLY: plus_u

2
src/qs_gspace_mixing.F
View file

@ -8,9 +8,9 @@ MODULE qs_gspace_mixing
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_add,&
dbcsr_allocate_matrix_set,&
dbcsr_copy,&
dbcsr_create,&
dbcsr_p_type,&

7
src/qs_integrate_potential_product.F
View file

@ -35,11 +35,12 @@ MODULE qs_integrate_potential_product
USE cell_types, ONLY: cell_type,&
pbc
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cube_utils, ONLY: cube_info_type
USE dbcsr_api, ONLY: &
dbcsr_add_block_node, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix_set, &
dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, &
dbcsr_get_info, dbcsr_p_type, dbcsr_type, dbcsr_work_create
dbcsr_add_block_node, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, &
dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, dbcsr_p_type, &
dbcsr_type, dbcsr_work_create
USE gaussian_gridlevels, ONLY: gridlevel_info_type
USE input_constants, ONLY: do_admm_exch_scaling_merlot
USE kinds, ONLY: default_string_length,&

4
src/qs_kinetic.F
View file

@ -21,8 +21,8 @@ MODULE qs_kinetic
USE basis_set_types, ONLY: gto_basis_set_p_type,&
gto_basis_set_type
USE cp_control_types, ONLY: dft_control_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_filter,&
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_filter,&
dbcsr_finalize,&
dbcsr_get_block_p,&
dbcsr_p_type,&

4
src/qs_kpp1_env_methods.F
View file

@ -11,6 +11,8 @@
!> \author Fawzi Mohamed
! **************************************************************************************************
MODULE qs_kpp1_env_methods
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type,&
cp_to_string
@ -18,9 +20,7 @@ MODULE qs_kpp1_env_methods
cp_print_key_should_output,&
cp_print_key_unit_nr
USE dbcsr_api, ONLY: dbcsr_add,&
dbcsr_allocate_matrix_set,&
dbcsr_copy,&
dbcsr_deallocate_matrix_set,&
dbcsr_p_type,&
dbcsr_scale,&
dbcsr_set

6
src/qs_ks_methods.F
View file

@ -32,6 +32,7 @@ MODULE qs_ks_methods
copy_fm_to_dbcsr,&
cp_dbcsr_plus_fm_fm_t,&
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_copy_columns_hack
USE cp_ddapc, ONLY: qs_ks_ddapc
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
@ -56,9 +57,8 @@ MODULE qs_ks_methods
cp_print_key_should_output
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_filter, &
dbcsr_get_info, dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, &
dbcsr_type_symmetric
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_filter, dbcsr_get_info, dbcsr_multiply, &
dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_symmetric
USE dft_plus_u, ONLY: plus_u
USE efield_utils, ONLY: efield_potential
USE hartree_local_methods, ONLY: Vh_1c_gg_integrals

4
src/qs_ks_qmmm_types.F
View file

@ -9,10 +9,10 @@
!> \author Teodoro Laino
! **************************************************************************************************
MODULE qs_ks_qmmm_types
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cube_utils, ONLY: cube_info_type,&
destroy_cube_info
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE dbcsr_api, ONLY: dbcsr_p_type
USE kinds, ONLY: dp
USE pw_env_types, ONLY: pw_env_get,&
pw_env_release,&

4
src/qs_ks_types.F
View file

@ -22,13 +22,13 @@ MODULE qs_ks_types
USE cp_control_types, ONLY: dft_control_release,&
dft_control_retain,&
dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_para_env, ONLY: cp_para_env_release,&
cp_para_env_retain
USE cp_para_types, ONLY: cp_para_env_type
USE cp_result_types, ONLY: cp_result_type
USE cp_subsys_types, ONLY: cp_subsys_type
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,&
dbcsr_distribution_release,&
USE dbcsr_api, ONLY: dbcsr_distribution_release,&
dbcsr_distribution_type,&
dbcsr_p_type
USE distribution_1d_types, ONLY: distribution_1d_type

10
src/qs_ks_utils.F
View file

@ -24,7 +24,9 @@ MODULE qs_ks_utils
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr,&
cp_dbcsr_plus_fm_fm_t,&
cp_dbcsr_sm_fm_multiply
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_ddapc, ONLY: cp_ddapc_apply_CD
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
@ -45,9 +47,9 @@ MODULE qs_ks_utils
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_deallocate_matrix, &
dbcsr_deallocate_matrix_set, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, &
dbcsr_release_p, dbcsr_scale, dbcsr_scale_by_vector, dbcsr_set, dbcsr_trace, dbcsr_type
dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_info, dbcsr_init_p, &
dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, dbcsr_scale, dbcsr_scale_by_vector, &
dbcsr_set, dbcsr_trace, dbcsr_type
USE input_constants, ONLY: &
cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
cdft_magnetization_constraint, do_ppl_grid, outer_scf_hirshfeld_constraint, sic_ad, &

11
src/qs_linres_current.F
View file

@ -23,7 +23,9 @@ MODULE qs_linres_current
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,&
cp_dbcsr_sm_fm_multiply
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add,&
cp_fm_trace
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
@ -47,10 +49,9 @@ MODULE qs_linres_current
USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
USE cube_utils, ONLY: cube_info_type
USE dbcsr_api, ONLY: &
convert_offsets_to_sizes, dbcsr_add_block_node, dbcsr_allocate_matrix_set, dbcsr_copy, &
dbcsr_create, dbcsr_deallocate_matrix, dbcsr_deallocate_matrix_set, &
dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_p_type, dbcsr_set, &
dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry
convert_offsets_to_sizes, dbcsr_add_block_node, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, &
dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry
USE gaussian_gridlevels, ONLY: gridlevel_info_type
USE input_constants, ONLY: current_gauge_atom
USE input_section_types, ONLY: section_get_ivals,&

15
src/qs_linres_current_utils.F
View file

@ -25,7 +25,9 @@ MODULE qs_linres_current_utils
cp_2d_r_p_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
cp_fm_scale_and_add
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
@ -45,10 +47,13 @@ MODULE qs_linres_current_utils
cp_print_key_should_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
convert_offsets_to_sizes, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_p_type, dbcsr_set, &
dbcsr_type_antisymmetric
USE dbcsr_api, ONLY: convert_offsets_to_sizes,&
dbcsr_copy,&
dbcsr_create,&
dbcsr_distribution_type,&
dbcsr_p_type,&
dbcsr_set,&
dbcsr_type_antisymmetric
USE input_constants, ONLY: current_gauge_atom,&
current_gauge_r,&
current_gauge_r_and_step_func,&

16
src/qs_linres_issc_utils.F
View file

@ -21,7 +21,9 @@ MODULE qs_linres_issc_utils
pbc
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_frobenius_norm,&
cp_fm_trace
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
@ -42,10 +44,14 @@ MODULE qs_linres_issc_utils
cp_print_key_should_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
convert_offsets_to_sizes, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_p_type, dbcsr_set, &
dbcsr_type_antisymmetric, dbcsr_type_symmetric
USE dbcsr_api, ONLY: convert_offsets_to_sizes,&
dbcsr_copy,&
dbcsr_create,&
dbcsr_distribution_type,&
dbcsr_p_type,&
dbcsr_set,&
dbcsr_type_antisymmetric,&
dbcsr_type_symmetric
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get

6
src/qs_linres_methods.F
View file

@ -13,7 +13,8 @@
MODULE qs_linres_methods
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,&
cp_dbcsr_sm_fm_multiply
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set
USE cp_external_control, ONLY: external_control
USE cp_files, ONLY: close_file,&
open_file
@ -41,8 +42,7 @@ MODULE qs_linres_methods
cp_print_key_should_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_checksum,&
USE dbcsr_api, ONLY: dbcsr_checksum,&
dbcsr_copy,&
dbcsr_p_type,&
dbcsr_set,&

11
src/qs_linres_op.F
View file

@ -26,7 +26,9 @@ MODULE qs_linres_op
cp_cfm_set_all
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
@ -42,10 +44,9 @@ MODULE qs_linres_op
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
convert_offsets_to_sizes, dbcsr_allocate_matrix_set, dbcsr_checksum, dbcsr_copy, &
dbcsr_create, dbcsr_deallocate_matrix, dbcsr_deallocate_matrix_set, &
dbcsr_distribution_type, dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
dbcsr_type_no_symmetry
convert_offsets_to_sizes, dbcsr_checksum, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_p_type, dbcsr_set, dbcsr_type, &
dbcsr_type_antisymmetric, dbcsr_type_no_symmetry
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type
USE kinds, ONLY: dp

9
src/qs_moments.F
View file

@ -28,7 +28,9 @@ MODULE qs_moments
cp_cfm_release
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_double,&
cp_fm_struct_release,&
@ -45,9 +47,8 @@ MODULE qs_moments
put_results
USE cp_result_types, ONLY: cp_result_type
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, &
dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_get_block_p, dbcsr_p_type, &
dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_symmetric
dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_distribution_type, &
dbcsr_get_block_p, dbcsr_p_type, dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_symmetric
USE distribution_1d_types, ONLY: distribution_1d_type
USE kinds, ONLY: default_string_length,&
dp

16
src/qs_ot_types.F
View file

@ -18,16 +18,22 @@ MODULE qs_ot_types
cp_blacs_env_retain,&
cp_blacs_env_type
USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,&
cp_dbcsr_m_by_n_from_template
cp_dbcsr_m_by_n_from_template,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_struct, ONLY: cp_fm_struct_get,&
cp_fm_struct_type
USE cp_para_env, ONLY: cp_para_env_release,&
cp_para_env_retain
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_deallocate_matrix_set, dbcsr_init_p, dbcsr_p_type, &
dbcsr_release_p, dbcsr_set, dbcsr_type, dbcsr_type_complex_default, &
dbcsr_type_no_symmetry, dbcsr_type_real_8
USE dbcsr_api, ONLY: dbcsr_init_p,&
dbcsr_p_type,&
dbcsr_release_p,&
dbcsr_set,&
dbcsr_type,&
dbcsr_type_complex_default,&
dbcsr_type_no_symmetry,&
dbcsr_type_real_8
USE input_constants, ONLY: &
cholesky_reduce, ls_2pnt, ls_3pnt, ls_gold, ls_none, ot_algo_irac, ot_algo_taylor_or_diag, &
ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &

7
src/qs_overlap.F
View file

@ -27,10 +27,11 @@ MODULE qs_overlap
USE block_p_types, ONLY: block_p_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_create, dbcsr_distribution_type, dbcsr_filter, &
dbcsr_finalize, dbcsr_get_block_p, dbcsr_p_type, dbcsr_type, dbcsr_type_antisymmetric, &
dbcsr_type_no_symmetry, dbcsr_type_symmetric
dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, &
dbcsr_p_type, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
dbcsr_type_symmetric
USE kinds, ONLY: default_string_length,&
dp
USE kpoint_types, ONLY: get_kpoint_info,&

6
src/qs_p_env_methods.F
View file

@ -15,7 +15,8 @@ MODULE qs_p_env_methods
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,&
cp_dbcsr_sm_fm_multiply
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add,&
cp_fm_symm,&
cp_fm_triangular_multiply
@ -47,8 +48,7 @@ MODULE qs_p_env_methods
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_copy,&
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_p_type,&
dbcsr_scale,&
dbcsr_set,&

4
src/qs_p_env_types.F
View file

@ -10,10 +10,10 @@
!> \author Fawzi Mohamed
! **************************************************************************************************
MODULE qs_p_env_types
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_fm_types, ONLY: cp_fm_p_type
USE cp_fm_vect, ONLY: cp_fm_vect_dealloc
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE dbcsr_api, ONLY: dbcsr_p_type
USE hartree_local_types, ONLY: hartree_local_release,&
hartree_local_type
USE kinds, ONLY: dp

4
src/qs_period_efield_types.F
View file

@ -13,8 +13,8 @@
MODULE qs_period_efield_types
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_p_type
USE kinds, ONLY: dp
#include "./base/base_uses.f90"

6
src/qs_rho_methods.F
View file

@ -14,12 +14,12 @@ MODULE qs_rho_methods
USE atomic_kind_types, ONLY: atomic_kind_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_log_handling, ONLY: cp_to_string
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_copy,&
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_create,&
dbcsr_deallocate_matrix_set,&
dbcsr_p_type,&
dbcsr_set,&
dbcsr_type,&

4
src/qs_rho_types.F
View file

@ -14,8 +14,8 @@
!> \author Fawzi Mohamed
! **************************************************************************************************
MODULE qs_rho_types
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE dbcsr_api, ONLY: dbcsr_p_type
USE kinds, ONLY: dp
USE kpoint_transitional, ONLY: get_1d_pointer,&
get_2d_pointer,&

4
src/qs_scf.F
View file

@ -45,7 +45,8 @@
MODULE qs_scf
USE atomic_kind_types, ONLY: atomic_kind_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
dbcsr_deallocate_matrix_set
USE cp_files, ONLY: close_file
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_release,&
@ -69,7 +70,6 @@ MODULE qs_scf
USE cp_result_types, ONLY: cp_result_type
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_deallocate_matrix,&
dbcsr_deallocate_matrix_set,&
dbcsr_get_info,&
dbcsr_init_p,&
dbcsr_p_type,&

9
src/qs_scf_diagonalization.F
View file

@ -23,7 +23,8 @@ MODULE qs_scf_diagonalization
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr,&
cp_dbcsr_sm_fm_multiply
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_symm,&
cp_fm_upper_to_full
USE cp_fm_cholesky, ONLY: cp_fm_cholesky_reduce,&
@ -48,9 +49,9 @@ MODULE qs_scf_diagonalization
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, &
dbcsr_desymmetrize, dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
dbcsr_type_no_symmetry, dbcsr_type_symmetric
dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_p_type, &
dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
dbcsr_type_symmetric
USE input_constants, ONLY: &
cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_reduce, cholesky_restore, &
core_guess, general_roks, high_spin_roks, restart_guess

7
src/qs_scf_post_gpw.F
View file

@ -26,7 +26,8 @@ MODULE qs_scf_post_gpw
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr
copy_fm_to_dbcsr,&
dbcsr_deallocate_matrix_set
USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
USE cp_ddapc_util, ONLY: get_ddapc
USE cp_fm_basic_linalg, ONLY: cp_fm_trace
@ -61,8 +62,8 @@ MODULE qs_scf_post_gpw
USE dbcsr_api, ONLY: &
convert_dbcsr_to_csr, csr_create_from_dbcsr, csr_dbcsr_blkrow_dist, csr_destroy, csr_type, &
csr_write, dbcsr_add, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, &
dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, dbcsr_frobenius_norm, dbcsr_get_info, &
dbcsr_has_symmetry, dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_type
dbcsr_desymmetrize, dbcsr_frobenius_norm, dbcsr_get_info, dbcsr_has_symmetry, &
dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_type
USE dct, ONLY: pw_shrink
USE et_coupling_types, ONLY: set_et_coupling_type
USE hirshfeld_methods, ONLY: comp_hirshfeld_charges,&

2
src/qs_scf_types.F
View file

@ -10,12 +10,12 @@
!> \author fawzi
! **************************************************************************************************
MODULE qs_scf_types
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_fm_types, ONLY: cp_fm_p_type,&
cp_fm_release,&
cp_fm_type
USE cp_fm_vect, ONLY: cp_fm_vect_dealloc
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,&
dbcsr_deallocate_matrix_set,&
dbcsr_p_type,&
dbcsr_type
USE input_section_types, ONLY: section_vals_get_subs_vals,&

9
src/qs_tddfpt2_methods.F
View file

@ -21,7 +21,9 @@ MODULE qs_tddfpt2_methods
tddfpt2_control_type
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr,&
cp_dbcsr_sm_fm_multiply
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_files, ONLY: close_file,&
open_file
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
@ -61,9 +63,8 @@ MODULE qs_tddfpt2_methods
cp_rm_iter_level
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_deallocate_matrix, &
dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_get_info, dbcsr_init_p, &
dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type
dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_get_info, &
dbcsr_init_p, dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type
USE hfx_admm_utils, ONLY: tddft_hfx_matrix
USE input_constants, ONLY: cholesky_dbcsr,&
cholesky_inverse,&

4
src/qs_wannier90.F
View file

@ -17,7 +17,8 @@ MODULE qs_wannier90
cp_blacs_env_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
dbcsr_deallocate_matrix_set
USE cp_files, ONLY: close_file,&
open_file
USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type
@ -37,7 +38,6 @@ MODULE qs_wannier90
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_create,&
dbcsr_deallocate_matrix,&
dbcsr_deallocate_matrix_set,&
dbcsr_p_type,&
dbcsr_set,&
dbcsr_type,&

6
src/qs_wf_history_methods.F
View file

@ -21,7 +21,9 @@ MODULE qs_wf_history_methods
VandeVondele2005a,&
cite_reference
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_scale,&
cp_fm_scale_and_add
USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
@ -44,10 +46,8 @@ MODULE qs_wf_history_methods
cp_print_key_unit_nr,&
low_print_level
USE dbcsr_api, ONLY: dbcsr_add,&
dbcsr_allocate_matrix_set,&
dbcsr_copy,&
dbcsr_deallocate_matrix,&
dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE input_constants, ONLY: &
wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, wfi_linear_ps_method_nr, &

2
src/qs_wf_history_types.F
View file

@ -12,10 +12,10 @@
!> \author fawzi
! **************************************************************************************************
MODULE qs_wf_history_types
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_fm_types, ONLY: cp_fm_p_type,&
cp_fm_release
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,&
dbcsr_deallocate_matrix_set,&
dbcsr_p_type,&
dbcsr_type
USE kinds, ONLY: dp

11
src/ri_environment_methods.F
View file

@ -21,13 +21,14 @@ MODULE ri_environment_methods
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_create, 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_release, &
dbcsr_scale_by_vector, dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_antisymmetric, &
dbcsr_type_no_symmetry, dbcsr_type_symmetric
dbcsr_add, dbcsr_create, 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_release, dbcsr_scale_by_vector, dbcsr_set, &
dbcsr_trace, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
dbcsr_type_symmetric
USE iterate_matrix, ONLY: invert_Hotelling
USE kinds, ONLY: dp
USE lri_environment_types, ONLY: allocate_lri_coefs,&

6
src/rpa_communication.F
View file

@ -14,7 +14,8 @@ MODULE rpa_communication
cp_blacs_env_release,&
cp_blacs_env_type
USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
cp_dbcsr_m_by_n_from_template
cp_dbcsr_m_by_n_from_template,&
dbcsr_allocate_matrix_set
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
@ -27,8 +28,7 @@ MODULE rpa_communication
cp_fm_set_all,&
cp_fm_type
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_p_type,&
USE dbcsr_api, ONLY: dbcsr_p_type,&
dbcsr_type,&
dbcsr_type_no_symmetry
USE kinds, ONLY: dp

11
src/rpa_im_time.F
View file

@ -13,7 +13,9 @@ MODULE rpa_im_time
get_cell,&
pbc
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr
USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
cp_fm_scale
USE cp_fm_struct, ONLY: cp_fm_struct_type
@ -26,10 +28,9 @@ MODULE rpa_im_time
USE cp_gemm_interface, ONLY: cp_gemm
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix_set, dbcsr_filter, dbcsr_finalize, dbcsr_get_diag, dbcsr_get_info, &
dbcsr_get_num_blocks, dbcsr_get_occupation, dbcsr_get_stored_coordinates, dbcsr_init_p, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_filter, dbcsr_finalize, dbcsr_get_diag, &
dbcsr_get_info, dbcsr_get_num_blocks, dbcsr_get_occupation, dbcsr_get_stored_coordinates, &
dbcsr_init_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_p, &
dbcsr_reserve_all_blocks, dbcsr_reserve_blocks, dbcsr_scale, dbcsr_set, dbcsr_transposed, &
dbcsr_type, dbcsr_type_no_symmetry

11
src/rpa_ri_gpw.F
View file

@ -35,7 +35,9 @@ MODULE rpa_ri_gpw
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr,&
cp_dbcsr_m_by_n_from_row_template,&
cp_dbcsr_m_by_n_from_template
cp_dbcsr_m_by_n_from_template,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
cp_fm_invert,&
cp_fm_scale,&
@ -59,10 +61,9 @@ MODULE rpa_ri_gpw
cp_para_env_release
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_add_on_diag, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, dbcsr_filter, dbcsr_get_diag, &
dbcsr_get_info, dbcsr_get_occupation, dbcsr_get_stored_coordinates, dbcsr_init_p, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_filter, &
dbcsr_get_diag, dbcsr_get_info, dbcsr_get_occupation, dbcsr_get_stored_coordinates, &
dbcsr_init_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_release_p, dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_set, dbcsr_trace, &
dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_default

6
src/rt_propagation_types.F
View file

@ -22,6 +22,8 @@ MODULE rt_propagation_types
cite_reference
USE cp_control_types, ONLY: dft_control_type,&
rtp_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
fm_pool_get_el_struct
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
@ -33,10 +35,8 @@ MODULE rt_propagation_types
cp_fm_release
USE cp_fm_vect, ONLY: cp_fm_vect_dealloc
USE cp_log_handling, ONLY: cp_to_string
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_create,&
USE dbcsr_api, ONLY: dbcsr_create,&
dbcsr_deallocate_matrix,&
dbcsr_deallocate_matrix_set,&
dbcsr_init_p,&
dbcsr_p_type,&
dbcsr_type

7
src/se_core_matrix.F
View file

@ -13,6 +13,7 @@ MODULE se_core_matrix
get_atomic_kind,&
get_atomic_kind_set
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
@ -22,9 +23,9 @@ MODULE se_core_matrix
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_deallocate_matrix, &
dbcsr_distribute, dbcsr_get_block_diag, dbcsr_get_block_p, dbcsr_p_type, &
dbcsr_replicate_all, dbcsr_set, dbcsr_sum_replicated, dbcsr_type
dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_distribute, dbcsr_get_block_diag, &
dbcsr_get_block_p, dbcsr_p_type, dbcsr_replicate_all, dbcsr_set, dbcsr_sum_replicated, &
dbcsr_type
USE input_constants, ONLY: &
do_method_am1, do_method_mndo, do_method_mndod, do_method_pdg, do_method_pm3, &
do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1

14
src/se_fock_matrix_coulomb.F
View file

@ -21,15 +21,21 @@ MODULE se_fock_matrix_coulomb
USE cell_types, ONLY: cell_type
USE cp_control_types, ONLY: dft_control_type,&
semi_empirical_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_deallocate_matrix_set, dbcsr_distribute, &
dbcsr_get_block_diag, dbcsr_get_block_p, dbcsr_p_type, dbcsr_replicate_all, dbcsr_set, &
dbcsr_sum_replicated
USE dbcsr_api, ONLY: dbcsr_add,&
dbcsr_distribute,&
dbcsr_get_block_diag,&
dbcsr_get_block_p,&
dbcsr_p_type,&
dbcsr_replicate_all,&
dbcsr_set,&
dbcsr_sum_replicated
USE distribution_1d_types, ONLY: distribution_1d_type
USE ewald_environment_types, ONLY: ewald_env_get,&
ewald_environment_type

4
src/xas_env_types.F
View file

@ -15,13 +15,13 @@ MODULE xas_env_types
USE basis_set_types, ONLY: deallocate_gto_basis_set,&
gto_basis_set_p_type
USE cp_array_utils, ONLY: cp_2d_r_p_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
fm_pool_give_back_fm
USE cp_fm_types, ONLY: cp_fm_p_type,&
cp_fm_release,&
cp_fm_type
USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,&
dbcsr_p_type
USE dbcsr_api, ONLY: dbcsr_p_type
USE kinds, ONLY: dp
USE qs_loc_types, ONLY: qs_loc_env_new_type,&
qs_loc_env_release,&

14
src/xas_methods.F
View file

@ -27,7 +27,8 @@ MODULE xas_methods
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
cp_dbcsr_sm_fm_multiply
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set
USE cp_external_control, ONLY: external_control
USE cp_fm_pool_types, ONLY: fm_pool_create_fm
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
@ -46,9 +47,14 @@ MODULE xas_methods
cp_print_key_should_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
convert_offsets_to_sizes, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, &
dbcsr_distribution_type, dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric
USE dbcsr_api, ONLY: convert_offsets_to_sizes,&
dbcsr_copy,&
dbcsr_create,&
dbcsr_distribution_type,&
dbcsr_p_type,&
dbcsr_set,&
dbcsr_type,&
dbcsr_type_antisymmetric
USE input_constants, ONLY: &
do_loc_none, state_loc_list, state_loc_range, xas_1s_type, xas_2p_type, xas_2s_type, &
xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, xas_4f_type, xas_4p_type, xas_4s_type, &

8
src/xc_pot_saop.F
View file

@ -10,7 +10,9 @@ MODULE xc_pot_saop
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind
USE cp_array_utils, ONLY: cp_1d_r_p_type
USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t
USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_get_info,&
cp_fm_get_submatrix,&
@ -20,10 +22,8 @@ MODULE xc_pot_saop
cp_fm_set_submatrix,&
cp_fm_type
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_copy,&
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_deallocate_matrix,&
dbcsr_deallocate_matrix_set,&
dbcsr_p_type,&
dbcsr_set
USE input_constants, ONLY: do_method_gapw,&