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Turn cp_dbcsr_api into an actual wrapper

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Ole Schütt 2024-05-31 23:56:53 +02:00 • committed by Ole Schütt
parent cc44763656
commit 50e1bb59d0
6 changed files with 1214 additions and 53 deletions
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2
src/almo_scf_lbfgs_types.F
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@ -317,7 +317,7 @@ CONTAINS
END DO ! iterm, forst loop from recent to oldest
!RZK-warning: unclear whether q should be multiplied by minus one
CALL dbcsr_scale(q, -1.0)
CALL dbcsr_scale(q, -1.0_dp)
CALL dbcsr_copy(direction(ispin), q)
CALL dbcsr_release(q)

2
src/cp_dbcsr_cp2k_link.F
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@ -609,7 +609,7 @@ CONTAINS
CALL basis_set_list_setup(basis_set_list_b, "ORB", qs_kind_set)
! csr_sparsity can obtain values 0 (if zero element) or 1 (if non-zero element)
CALL dbcsr_set(csr_sparsity, 0.0)
CALL dbcsr_set(csr_sparsity, 0.0_dp)
CALL neighbor_list_iterator_create(nl_iterator, neighbour_list)

5
src/dbt/dbt_methods.F
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@ -333,7 +333,6 @@ CONTAINS
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: block_arr
REAL(KIND=dp), DIMENSION(:, :), POINTER :: block
TYPE(dbcsr_iterator_type) :: iter
LOGICAL :: tr
INTEGER :: handle
CHARACTER(LEN=*), PARAMETER :: routineN = 'dbt_copy_matrix_to_tensor'
@ -359,10 +358,10 @@ CONTAINS
CALL dbt_reserve_blocks(matrix_in_desym, tensor_out)
!$OMP PARALLEL DEFAULT(NONE) SHARED(matrix_in_desym,tensor_out,summation) &
!$OMP PRIVATE(iter,ind_2d,block,tr,block_arr)
!$OMP PRIVATE(iter,ind_2d,block,block_arr)
CALL dbcsr_iterator_start(iter, matrix_in_desym)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, ind_2d(1), ind_2d(2), block, tr)
CALL dbcsr_iterator_next_block(iter, ind_2d(1), ind_2d(2), block)
CALL allocate_any(block_arr, source=block)
CALL dbt_put_block(tensor_out, ind_2d, SHAPE(block_arr), block_arr, summation=summation)
DEALLOCATE (block_arr)

1254
src/dbx/cp_dbcsr_api.F
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File diff suppressed because it is too large Load diff

2
src/pexsi_methods.F
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@ -201,7 +201,7 @@ CONTAINS
CALL cp_dbcsr_to_csr_screening(ks_env, pexsi_env%csr_sparsity)
IF (.NOT. pexsi_env%csr_screening) CALL dbcsr_set(pexsi_env%csr_sparsity, 1.0)
IF (.NOT. pexsi_env%csr_screening) CALL dbcsr_set(pexsi_env%csr_sparsity, 1.0_dp)
CALL dbcsr_csr_create_from_dbcsr(pexsi_env%dbcsr_template_matrix_nonsym, &
pexsi_env%csr_mat_s, &
dbcsr_csr_eqrow_floor_dist, &

2
src/transport.F
View file

@ -329,7 +329,7 @@ CONTAINS
CALL cp_dbcsr_to_csr_screening(ks_env, transport_env%csr_sparsity)
IF (.NOT. transport_env%csr_screening) CALL dbcsr_set(transport_env%csr_sparsity, 1.0)
IF (.NOT. transport_env%csr_screening) CALL dbcsr_set(transport_env%csr_sparsity, 1.0_dp)
CALL dbcsr_csr_create_from_dbcsr(transport_env%template_matrix_nosym, &
transport_env%s_matrix, &
dbcsr_csr_dbcsr_blkrow_dist, &