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QS tensors: update in CP2K tensor infrastructure
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- various integral types (Coulomb, truncated, shortrange with libint)
- 2-center integral tensors
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pseewald committed Nov 22, 2019
1 parent 924dffb commit d11f433
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Showing 5 changed files with 1,182 additions and 535 deletions.
52 changes: 9 additions & 43 deletions src/mp2_integrals.F
Original file line number Diff line number Diff line change
Expand Up @@ -90,14 +90,6 @@ MODULE mp2_integrals
USE pw_poisson_types, ONLY: pw_poisson_type
USE pw_pool_types, ONLY: pw_pool_type
USE pw_types, ONLY: pw_p_type
USE qs_3c_tensors, ONLY: build_3c_integrals,&
build_3c_neighbor_lists,&
contiguous_tensor_dist,&
cyclic_tensor_dist,&
distribution_3d_create,&
neighbor_list_3c_destroy
USE qs_3c_tensors_types, ONLY: distribution_3d_type,&
neighbor_list_3c_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type,&
set_qs_env
Expand All @@ -110,6 +102,15 @@ MODULE mp2_integrals
neighbor_list_iterator_p_type,&
neighbor_list_iterator_release,&
neighbor_list_set_p_type
USE qs_tensors, ONLY: build_3c_integrals,&
build_3c_neighbor_lists,&
contiguous_tensor_dist,&
neighbor_list_3c_destroy
USE qs_tensors_types, ONLY: cyclic_tensor_dist,&
distribution_3d_create,&
distribution_3d_type,&
neighbor_list_3c_type,&
split_block_sizes
USE rpa_communication, ONLY: communicate_buffer
USE task_list_types, ONLY: task_list_type
USE util, ONLY: get_limit
Expand Down Expand Up @@ -964,41 +965,6 @@ FUNCTION get_pgrid_from_ngroup(para_env, ngroup, map1_2d, map2_2d) RESULT(pgrid)
nsplit=ngroup, dimsplit=dimsplit)
END FUNCTION
! **************************************************************************************************
!> \brief ...
!> \param blk_sizes ...
!> \param blk_sizes_split ...
!> \param max_size ...
! **************************************************************************************************
SUBROUTINE split_block_sizes(blk_sizes, blk_sizes_split, max_size)
INTEGER, DIMENSION(:), INTENT(IN) :: blk_sizes
INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: blk_sizes_split
INTEGER, INTENT(IN) :: max_size
INTEGER :: blk_remainder, i, isplit, isplit_sum, &
nsplit
isplit_sum = 0
DO i = 1, SIZE(blk_sizes)
nsplit = (blk_sizes(i) + max_size - 1)/max_size
isplit_sum = isplit_sum + nsplit
ENDDO
ALLOCATE (blk_sizes_split(isplit_sum))
isplit_sum = 0
DO i = 1, SIZE(blk_sizes)
nsplit = (blk_sizes(i) + max_size - 1)/max_size
blk_remainder = blk_sizes(i)
DO isplit = 1, nsplit
isplit_sum = isplit_sum + 1
blk_sizes_split(isplit_sum) = MIN(max_size, blk_remainder)
blk_remainder = blk_remainder - max_size
ENDDO
ENDDO
END SUBROUTINE split_block_sizes
! **************************************************************************************************
!> \brief ...
!> \param t_3c_M ...
Expand Down
46 changes: 0 additions & 46 deletions src/qs_3c_tensors_types.F

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