Turn cp_dbcsr_api into an actual wrapper

hfp · May 31, 2024 · 50e1bb5 · 50e1bb5
1 parent cc44763
commit 50e1bb5
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Showing 6 changed files with 1,214 additions and 53 deletions.
diff --git a/src/almo_scf_lbfgs_types.F b/src/almo_scf_lbfgs_types.F
@@ -317,7 +317,7 @@ SUBROUTINE lbfgs_history_direction(history, gradient, direction)
          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)

diff --git a/src/cp_dbcsr_cp2k_link.F b/src/cp_dbcsr_cp2k_link.F
@@ -609,7 +609,7 @@ SUBROUTINE cp_dbcsr_to_csr_screening(ks_env, csr_sparsity)
       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)
 

diff --git a/src/dbt/dbt_methods.F b/src/dbt/dbt_methods.F
@@ -333,7 +333,6 @@ SUBROUTINE dbt_copy_matrix_to_tensor(matrix_in, tensor_out, summation)
       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 @@ SUBROUTINE dbt_copy_matrix_to_tensor(matrix_in, tensor_out, summation)
       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)