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Remove support for complex matrices from cp_dbcsr_api.F
This commit is contained in:
Ole Schütt
Ole Schütt
parent
a56406a557
commit
2be5b67b96
4 changed files with 759 additions and 586 deletions
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@ -16,43 +16,39 @@
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!> - Generalized sm_fm_mulitply for matrices w/ different row/col block size (A. Bussy, 11.2018)
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! **************************************************************************************************
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MODULE cp_dbcsr_operations
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USE mathlib, ONLY: lcm, gcd
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USE cp_blacs_env, ONLY: cp_blacs_env_type
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USE cp_cfm_types, ONLY: cp_cfm_type
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USE cp_dbcsr_api, ONLY: dbcsr_distribution_get, &
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dbcsr_convert_sizes_to_offsets, dbcsr_add, &
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dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, &
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dbcsr_deallocate_matrix, &
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dbcsr_desymmetrize, dbcsr_distribution_new, &
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dbcsr_get_data_type, dbcsr_get_info, dbcsr_get_matrix_type, &
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dbcsr_iterator_type, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
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dbcsr_iterator_start, dbcsr_iterator_stop, &
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dbcsr_multiply, dbcsr_norm, dbcsr_p_type, dbcsr_release, &
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dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_type, &
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dbcsr_valid_index, dbcsr_verify_matrix, &
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dbcsr_distribution_type, dbcsr_distribution_release, &
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dbcsr_norm_frobenius, &
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dbcsr_type_antisymmetric, dbcsr_type_complex_8, dbcsr_type_no_symmetry, dbcsr_type_real_8, &
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dbcsr_type_symmetric
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USE cp_fm_basic_linalg, ONLY: cp_fm_gemm
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USE cp_fm_struct, ONLY: cp_fm_struct_create, &
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cp_fm_struct_release, &
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cp_fm_struct_type
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USE cp_fm_types, ONLY: cp_fm_create, &
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cp_fm_get_info, &
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cp_fm_release, &
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cp_fm_to_fm, &
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cp_fm_type
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USE message_passing, ONLY: mp_para_env_type
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USE distribution_2d_types, ONLY: distribution_2d_get, &
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distribution_2d_type
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USE kinds, ONLY: dp, default_string_length
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USE message_passing, ONLY: mp_comm_type
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USE cp_blacs_env, ONLY: cp_blacs_env_type
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USE cp_dbcsr_api, ONLY: &
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dbcsr_add, dbcsr_complete_redistribute, dbcsr_convert_sizes_to_offsets, dbcsr_copy, &
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dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_distribution_get, &
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dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, &
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dbcsr_get_data_type, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_iterator_blocks_left, &
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dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
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dbcsr_multiply, dbcsr_norm, dbcsr_norm_frobenius, dbcsr_p_type, dbcsr_release, &
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dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_type, dbcsr_type_antisymmetric, &
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dbcsr_type_no_symmetry, dbcsr_type_real_8, dbcsr_type_symmetric, dbcsr_valid_index, &
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dbcsr_verify_matrix
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USE cp_fm_basic_linalg, ONLY: cp_fm_gemm
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USE cp_fm_struct, ONLY: cp_fm_struct_create,&
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cp_fm_struct_release,&
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cp_fm_struct_type
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USE cp_fm_types, ONLY: cp_fm_create,&
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cp_fm_get_info,&
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cp_fm_release,&
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cp_fm_to_fm,&
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cp_fm_type
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USE distribution_2d_types, ONLY: distribution_2d_get,&
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distribution_2d_type
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USE kinds, ONLY: default_string_length,&
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dp
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USE mathlib, ONLY: gcd,&
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lcm
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USE message_passing, ONLY: mp_para_env_type
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!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
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#include "base/base_uses.f90"
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IMPLICIT NONE
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PRIVATE
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CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_dbcsr_operations'
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LOGICAL, PARAMETER :: debug_mod = .FALSE.
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@ -63,7 +59,6 @@ MODULE cp_dbcsr_operations
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! CP2K API emulation
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PUBLIC :: copy_fm_to_dbcsr, copy_dbcsr_to_fm, &
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copy_dbcsr_to_cfm, copy_cfm_to_dbcsr, &
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cp_dbcsr_sm_fm_multiply, cp_dbcsr_plus_fm_fm_t, &
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copy_dbcsr_to_fm_bc, copy_fm_to_dbcsr_bc, cp_fm_to_dbcsr_row_template, &
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cp_dbcsr_m_by_n_from_template, cp_dbcsr_m_by_n_from_row_template, &
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@ -79,23 +74,23 @@ MODULE cp_dbcsr_operations
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PUBLIC :: dbcsr_deallocate_matrix_set
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INTERFACE dbcsr_allocate_matrix_set
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#:for ii in range(1, 6)
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MODULE PROCEDURE allocate_dbcsr_matrix_set_${ii}$d
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#:endfor
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MODULE PROCEDURE allocate_dbcsr_matrix_set_1d
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MODULE PROCEDURE allocate_dbcsr_matrix_set_2d
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MODULE PROCEDURE allocate_dbcsr_matrix_set_3d
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MODULE PROCEDURE allocate_dbcsr_matrix_set_4d
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MODULE PROCEDURE allocate_dbcsr_matrix_set_5d
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END INTERFACE
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INTERFACE dbcsr_deallocate_matrix_set
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#:for ii in range(1, 6)
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MODULE PROCEDURE deallocate_dbcsr_matrix_set_${ii}$d
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#:endfor
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MODULE PROCEDURE deallocate_dbcsr_matrix_set_1d
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MODULE PROCEDURE deallocate_dbcsr_matrix_set_2d
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MODULE PROCEDURE deallocate_dbcsr_matrix_set_3d
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MODULE PROCEDURE deallocate_dbcsr_matrix_set_4d
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MODULE PROCEDURE deallocate_dbcsr_matrix_set_5d
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END INTERFACE
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PRIVATE
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CONTAINS
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#:for fm, type, constr in [("fm", "REAL", "REAL"), ("cfm", "COMPLEX", "CMPLX")]
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! **************************************************************************************************
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!> \brief Copy a BLACS matrix to a dbcsr matrix.
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!>
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@ -111,37 +106,37 @@ CONTAINS
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!> \author Urban Borstnik
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!> \version 2.0
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! **************************************************************************************************
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SUBROUTINE copy_${fm}$_to_dbcsr(fm, matrix, keep_sparsity)
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TYPE(cp_${fm}$_type), INTENT(IN) :: fm
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TYPE(dbcsr_type), INTENT(INOUT) :: matrix
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LOGICAL, INTENT(IN), OPTIONAL :: keep_sparsity
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SUBROUTINE copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
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TYPE(cp_fm_type), INTENT(IN) :: fm
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TYPE(dbcsr_type), INTENT(INOUT) :: matrix
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LOGICAL, INTENT(IN), OPTIONAL :: keep_sparsity
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CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_${fm}$_to_dbcsr'
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CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_fm_to_dbcsr'
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TYPE(dbcsr_type) :: bc_mat, redist_mat
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INTEGER :: handle
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LOGICAL :: my_keep_sparsity
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INTEGER :: handle
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LOGICAL :: my_keep_sparsity
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TYPE(dbcsr_type) :: bc_mat, redist_mat
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CALL timeset(routineN, handle)
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CALL timeset(routineN, handle)
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my_keep_sparsity = .FALSE.
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IF (PRESENT(keep_sparsity)) my_keep_sparsity = keep_sparsity
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my_keep_sparsity = .FALSE.
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IF (PRESENT(keep_sparsity)) my_keep_sparsity = keep_sparsity
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CALL copy_${fm}$_to_dbcsr_bc(fm, bc_mat)
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CALL copy_fm_to_dbcsr_bc(fm, bc_mat)
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IF (my_keep_sparsity) THEN
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CALL dbcsr_create(redist_mat, template=matrix)
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CALL dbcsr_complete_redistribute(bc_mat, redist_mat)
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CALL dbcsr_copy(matrix, redist_mat, keep_sparsity=.TRUE.)
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CALL dbcsr_release(redist_mat)
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ELSE
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CALL dbcsr_complete_redistribute(bc_mat, matrix)
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END IF
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IF (my_keep_sparsity) THEN
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CALL dbcsr_create(redist_mat, template=matrix)
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CALL dbcsr_complete_redistribute(bc_mat, redist_mat)
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CALL dbcsr_copy(matrix, redist_mat, keep_sparsity=.TRUE.)
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CALL dbcsr_release(redist_mat)
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ELSE
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CALL dbcsr_complete_redistribute(bc_mat, matrix)
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END IF
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CALL dbcsr_release(bc_mat)
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CALL dbcsr_release(bc_mat)
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CALL timestop(handle)
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END SUBROUTINE copy_${fm}$_to_dbcsr
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CALL timestop(handle)
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END SUBROUTINE copy_fm_to_dbcsr
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! **************************************************************************************************
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!> \brief Copy a BLACS matrix to a dbcsr matrix with a special block-cyclic distribution,
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@ -149,171 +144,167 @@ CONTAINS
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!> \param fm ...
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!> \param bc_mat ...
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! **************************************************************************************************
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SUBROUTINE copy_${fm}$_to_dbcsr_bc(fm, bc_mat)
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TYPE(cp_${fm}$_type), INTENT(IN) :: fm
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TYPE(dbcsr_type), INTENT(INOUT) :: bc_mat
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SUBROUTINE copy_fm_to_dbcsr_bc(fm, bc_mat)
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TYPE(cp_fm_type), INTENT(IN) :: fm
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TYPE(dbcsr_type), INTENT(INOUT) :: bc_mat
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CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_${fm}$_to_dbcsr_bc'
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CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_fm_to_dbcsr_bc'
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INTEGER :: col, handle, ncol_block, ncol_global, nrow_block, nrow_global, row
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INTEGER, ALLOCATABLE, DIMENSION(:) :: first_col, first_row, last_col, last_row
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INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
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${type}$ (KIND=dp), DIMENSION(:, :), POINTER :: fm_block, dbcsr_block
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TYPE(dbcsr_distribution_type) :: bc_dist
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TYPE(dbcsr_iterator_type) :: iter
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INTEGER, DIMENSION(:, :), POINTER :: pgrid
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INTEGER :: col, handle, ncol_block, ncol_global, &
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nrow_block, nrow_global, row
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INTEGER, ALLOCATABLE, DIMENSION(:) :: first_col, first_row, last_col, last_row
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INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
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INTEGER, DIMENSION(:, :), POINTER :: pgrid
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REAL(KIND=dp), DIMENSION(:, :), POINTER :: dbcsr_block, fm_block
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TYPE(dbcsr_distribution_type) :: bc_dist
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TYPE(dbcsr_iterator_type) :: iter
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CALL timeset(routineN, handle)
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CALL timeset(routineN, handle)
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#:if (type=="REAL")
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IF (fm%use_sp) CPABORT("copy_${fm}$_to_dbcsr_bc: single precision not supported")
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#:endif
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IF (fm%use_sp) CPABORT("copy_fm_to_dbcsr_bc: single precision not supported")
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! Create processor grid
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pgrid => fm%matrix_struct%context%blacs2mpi
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! Create processor grid
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pgrid => fm%matrix_struct%context%blacs2mpi
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! Create a block-cyclic distribution compatible with the FM matrix.
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nrow_block = fm%matrix_struct%nrow_block
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ncol_block = fm%matrix_struct%ncol_block
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nrow_global = fm%matrix_struct%nrow_global
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ncol_global = fm%matrix_struct%ncol_global
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NULLIFY (col_blk_size, row_blk_size)
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CALL dbcsr_create_dist_block_cyclic(bc_dist, &
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nrows=nrow_global, ncolumns=ncol_global, & ! Actual full matrix size
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nrow_block=nrow_block, ncol_block=ncol_block, & ! BLACS parameters
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group_handle=fm%matrix_struct%para_env%get_handle(), pgrid=pgrid, &
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row_blk_sizes=row_blk_size, col_blk_sizes=col_blk_size) ! block-cyclic row/col sizes
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! Create a block-cyclic distribution compatible with the FM matrix.
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nrow_block = fm%matrix_struct%nrow_block
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ncol_block = fm%matrix_struct%ncol_block
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nrow_global = fm%matrix_struct%nrow_global
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ncol_global = fm%matrix_struct%ncol_global
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NULLIFY (col_blk_size, row_blk_size)
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CALL dbcsr_create_dist_block_cyclic(bc_dist, &
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nrows=nrow_global, ncolumns=ncol_global, & ! Actual full matrix size
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nrow_block=nrow_block, ncol_block=ncol_block, & ! BLACS parameters
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group_handle=fm%matrix_struct%para_env%get_handle(), pgrid=pgrid, &
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row_blk_sizes=row_blk_size, col_blk_sizes=col_blk_size) ! block-cyclic row/col sizes
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! Create the block-cyclic DBCSR matrix
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CALL dbcsr_create(bc_mat, "Block-cyclic ", bc_dist, &
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dbcsr_type_no_symmetry, row_blk_size, col_blk_size, nze=0, &
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reuse_arrays=.TRUE., data_type=dbcsr_type_${type.lower()}$_8)
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CALL dbcsr_distribution_release(bc_dist)
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! Create the block-cyclic DBCSR matrix
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CALL dbcsr_create(bc_mat, "Block-cyclic ", bc_dist, &
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dbcsr_type_no_symmetry, row_blk_size, col_blk_size, nze=0, &
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reuse_arrays=.TRUE., data_type=dbcsr_type_real_8)
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CALL dbcsr_distribution_release(bc_dist)
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! allocate all blocks
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CALL dbcsr_reserve_all_blocks(bc_mat)
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! allocate all blocks
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CALL dbcsr_reserve_all_blocks(bc_mat)
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CALL calculate_fm_block_ranges(bc_mat, first_row, last_row, first_col, last_col)
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CALL calculate_fm_block_ranges(bc_mat, first_row, last_row, first_col, last_col)
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! Copy the FM data to the block-cyclic DBCSR matrix. This step
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! could be skipped with appropriate DBCSR index manipulation.
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fm_block => fm%local_data
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! Copy the FM data to the block-cyclic DBCSR matrix. This step
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! could be skipped with appropriate DBCSR index manipulation.
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fm_block => fm%local_data
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!$OMP PARALLEL DEFAULT(NONE) PRIVATE(iter, row, col, dbcsr_block) &
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!$OMP SHARED(bc_mat, last_row, first_row, last_col, first_col, fm_block)
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CALL dbcsr_iterator_start(iter, bc_mat)
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DO WHILE (dbcsr_iterator_blocks_left(iter))
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CALL dbcsr_iterator_next_block(iter, row, col, dbcsr_block)
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dbcsr_block(:, :) = fm_block(first_row(row):last_row(row), first_col(col):last_col(col))
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END DO
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CALL dbcsr_iterator_stop(iter)
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CALL dbcsr_iterator_start(iter, bc_mat)
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DO WHILE (dbcsr_iterator_blocks_left(iter))
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CALL dbcsr_iterator_next_block(iter, row, col, dbcsr_block)
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dbcsr_block(:, :) = fm_block(first_row(row):last_row(row), first_col(col):last_col(col))
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END DO
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CALL dbcsr_iterator_stop(iter)
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!$OMP END PARALLEL
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CALL timestop(handle)
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END SUBROUTINE copy_${fm}$_to_dbcsr_bc
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CALL timestop(handle)
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END SUBROUTINE copy_fm_to_dbcsr_bc
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! **************************************************************************************************
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!> \brief Copy a DBCSR matrix to a BLACS matrix
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!> \param[in] matrix DBCSR matrix
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!> \param[out] fm full matrix
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! **************************************************************************************************
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SUBROUTINE copy_dbcsr_to_${fm}$ (matrix, fm)
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TYPE(dbcsr_type), INTENT(IN) :: matrix
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TYPE(cp_${fm}$_type), INTENT(IN) :: fm
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SUBROUTINE copy_dbcsr_to_fm(matrix, fm)
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TYPE(dbcsr_type), INTENT(IN) :: matrix
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TYPE(cp_fm_type), INTENT(IN) :: fm
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CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_dbcsr_to_${fm}$'
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CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_dbcsr_to_fm'
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INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
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INTEGER :: handle, ncol_block, nfullcols_total, group_handle, &
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nfullrows_total, nrow_block
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TYPE(dbcsr_type) :: bc_mat, matrix_nosym
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TYPE(dbcsr_distribution_type) :: dist, bc_dist
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CHARACTER(len=default_string_length) :: name
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INTEGER, DIMENSION(:, :), POINTER :: pgrid
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CHARACTER(len=default_string_length) :: name
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INTEGER :: group_handle, handle, ncol_block, &
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nfullcols_total, nfullrows_total, &
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nrow_block
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INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
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INTEGER, DIMENSION(:, :), POINTER :: pgrid
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TYPE(dbcsr_distribution_type) :: bc_dist, dist
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TYPE(dbcsr_type) :: bc_mat, matrix_nosym
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CALL timeset(routineN, handle)
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CALL timeset(routineN, handle)
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! check compatibility
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CALL dbcsr_get_info(matrix, &
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name=name, &
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distribution=dist, &
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nfullrows_total=nfullrows_total, &
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nfullcols_total=nfullcols_total)
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! check compatibility
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CALL dbcsr_get_info(matrix, &
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name=name, &
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distribution=dist, &
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nfullrows_total=nfullrows_total, &
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nfullcols_total=nfullcols_total)
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CPASSERT(fm%matrix_struct%nrow_global == nfullrows_total)
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CPASSERT(fm%matrix_struct%ncol_global == nfullcols_total)
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CPASSERT(fm%matrix_struct%nrow_global == nfullrows_total)
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CPASSERT(fm%matrix_struct%ncol_global == nfullcols_total)
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! info about the full matrix
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nrow_block = fm%matrix_struct%nrow_block
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ncol_block = fm%matrix_struct%ncol_block
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! info about the full matrix
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nrow_block = fm%matrix_struct%nrow_block
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ncol_block = fm%matrix_struct%ncol_block
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! Convert DBCSR to a block-cyclic
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NULLIFY (col_blk_size, row_blk_size)
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CALL dbcsr_distribution_get(dist, group=group_handle, pgrid=pgrid)
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CALL dbcsr_create_dist_block_cyclic(bc_dist, &
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nrows=nfullrows_total, ncolumns=nfullcols_total, &
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||||
nrow_block=nrow_block, ncol_block=ncol_block, &
|
||||
group_handle=group_handle, pgrid=pgrid, &
|
||||
row_blk_sizes=row_blk_size, col_blk_sizes=col_blk_size)
|
||||
! Convert DBCSR to a block-cyclic
|
||||
NULLIFY (col_blk_size, row_blk_size)
|
||||
CALL dbcsr_distribution_get(dist, group=group_handle, pgrid=pgrid)
|
||||
CALL dbcsr_create_dist_block_cyclic(bc_dist, &
|
||||
nrows=nfullrows_total, ncolumns=nfullcols_total, &
|
||||
nrow_block=nrow_block, ncol_block=ncol_block, &
|
||||
group_handle=group_handle, pgrid=pgrid, &
|
||||
row_blk_sizes=row_blk_size, col_blk_sizes=col_blk_size)
|
||||
|
||||
CALL dbcsr_create(bc_mat, "Block-cyclic"//name, bc_dist, &
|
||||
dbcsr_type_no_symmetry, row_blk_size, col_blk_size, &
|
||||
nze=0, data_type=dbcsr_get_data_type(matrix), &
|
||||
reuse_arrays=.TRUE.)
|
||||
CALL dbcsr_distribution_release(bc_dist)
|
||||
CALL dbcsr_create(bc_mat, "Block-cyclic"//name, bc_dist, &
|
||||
dbcsr_type_no_symmetry, row_blk_size, col_blk_size, &
|
||||
nze=0, data_type=dbcsr_get_data_type(matrix), &
|
||||
reuse_arrays=.TRUE.)
|
||||
CALL dbcsr_distribution_release(bc_dist)
|
||||
|
||||
CALL dbcsr_create(matrix_nosym, template=matrix, matrix_type="N")
|
||||
CALL dbcsr_desymmetrize(matrix, matrix_nosym)
|
||||
CALL dbcsr_complete_redistribute(matrix_nosym, bc_mat)
|
||||
CALL dbcsr_release(matrix_nosym)
|
||||
CALL dbcsr_create(matrix_nosym, template=matrix, matrix_type="N")
|
||||
CALL dbcsr_desymmetrize(matrix, matrix_nosym)
|
||||
CALL dbcsr_complete_redistribute(matrix_nosym, bc_mat)
|
||||
CALL dbcsr_release(matrix_nosym)
|
||||
|
||||
CALL copy_dbcsr_to_${fm}$_bc(bc_mat, fm)
|
||||
CALL copy_dbcsr_to_fm_bc(bc_mat, fm)
|
||||
|
||||
CALL dbcsr_release(bc_mat)
|
||||
CALL dbcsr_release(bc_mat)
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE copy_dbcsr_to_${fm}$
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE copy_dbcsr_to_fm
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Copy a DBCSR_BLACS matrix to a BLACS matrix
|
||||
!> \param bc_mat DBCSR matrix
|
||||
!> \param[out] fm full matrix
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE copy_dbcsr_to_${fm}$_bc(bc_mat, fm)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: bc_mat
|
||||
TYPE(cp_${fm}$_type), INTENT(IN) :: fm
|
||||
SUBROUTINE copy_dbcsr_to_fm_bc(bc_mat, fm)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: bc_mat
|
||||
TYPE(cp_fm_type), INTENT(IN) :: fm
|
||||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_dbcsr_to_${fm}$_bc'
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_dbcsr_to_fm_bc'
|
||||
|
||||
INTEGER :: col, handle, row
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_col, first_row, last_col, last_row
|
||||
${type}$ (KIND=dp), DIMENSION(:, :), POINTER :: dbcsr_block, fm_block
|
||||
TYPE(dbcsr_iterator_type) :: iter
|
||||
INTEGER :: col, handle, row
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_col, first_row, last_col, last_row
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: dbcsr_block, fm_block
|
||||
TYPE(dbcsr_iterator_type) :: iter
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
#:if (type=="REAL")
|
||||
IF (fm%use_sp) CPABORT("copy_dbcsr_to_${fm}$_bc: single precision not supported")
|
||||
#:endif
|
||||
IF (fm%use_sp) CPABORT("copy_dbcsr_to_fm_bc: single precision not supported")
|
||||
|
||||
CALL calculate_fm_block_ranges(bc_mat, first_row, last_row, first_col, last_col)
|
||||
CALL calculate_fm_block_ranges(bc_mat, first_row, last_row, first_col, last_col)
|
||||
|
||||
! Now copy data to the FM matrix
|
||||
fm_block => fm%local_data
|
||||
fm_block = ${constr}$ (0.0, KIND=dp)
|
||||
! Now copy data to the FM matrix
|
||||
fm_block => fm%local_data
|
||||
fm_block = REAL(0.0, KIND=dp)
|
||||
!$OMP PARALLEL DEFAULT(NONE) PRIVATE(iter, row, col, dbcsr_block) &
|
||||
!$OMP SHARED(bc_mat, last_row, first_row, last_col, first_col, fm_block)
|
||||
CALL dbcsr_iterator_start(iter, bc_mat)
|
||||
DO WHILE (dbcsr_iterator_blocks_left(iter))
|
||||
CALL dbcsr_iterator_next_block(iter, row, col, dbcsr_block)
|
||||
fm_block(first_row(row):last_row(row), first_col(col):last_col(col)) = dbcsr_block(:, :)
|
||||
END DO
|
||||
CALL dbcsr_iterator_stop(iter)
|
||||
CALL dbcsr_iterator_start(iter, bc_mat)
|
||||
DO WHILE (dbcsr_iterator_blocks_left(iter))
|
||||
CALL dbcsr_iterator_next_block(iter, row, col, dbcsr_block)
|
||||
fm_block(first_row(row):last_row(row), first_col(col):last_col(col)) = dbcsr_block(:, :)
|
||||
END DO
|
||||
CALL dbcsr_iterator_stop(iter)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE copy_dbcsr_to_${fm}$_bc
|
||||
|
||||
#:endfor
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE copy_dbcsr_to_fm_bc
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Helper routine used to copy blocks from DBCSR into FM matrices and vice versa
|
||||
|
|
@ -325,10 +316,11 @@ CONTAINS
|
|||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE calculate_fm_block_ranges(bc_mat, first_row, last_row, first_col, last_col)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: bc_mat
|
||||
INTEGER :: col, nblkcols_local, nblkcols_total, nblkrows_local, nblkrows_total, row
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: first_col, first_row, last_col, &
|
||||
last_row
|
||||
TYPE(dbcsr_type), INTENT(IN) :: bc_mat
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: first_row, last_row, first_col, last_col
|
||||
|
||||
INTEGER :: col, nblkcols_local, nblkcols_total, &
|
||||
nblkrows_local, nblkrows_total, row
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: local_col_sizes, local_row_sizes
|
||||
INTEGER, DIMENSION(:), POINTER :: col_blk_size, local_cols, local_rows, &
|
||||
row_blk_size
|
||||
|
|
@ -383,15 +375,15 @@ CONTAINS
|
|||
SUBROUTINE dbcsr_copy_columns_hack(matrix_b, matrix_a, &
|
||||
ncol, source_start, target_start, para_env, blacs_env)
|
||||
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix_a
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix_a
|
||||
INTEGER, INTENT(IN) :: ncol, source_start, target_start
|
||||
TYPE(mp_para_env_type), POINTER :: para_env
|
||||
TYPE(cp_blacs_env_type), POINTER :: blacs_env
|
||||
|
||||
INTEGER :: nfullcols_total, nfullrows_total
|
||||
TYPE(cp_fm_struct_type), POINTER :: fm_struct
|
||||
TYPE(cp_fm_type) :: fm_matrix_a, fm_matrix_b
|
||||
TYPE(cp_fm_type) :: fm_matrix_a, fm_matrix_b
|
||||
|
||||
NULLIFY (fm_struct)
|
||||
CALL dbcsr_get_info(matrix_a, nfullrows_total=nfullrows_total, nfullcols_total=nfullcols_total)
|
||||
|
|
@ -427,13 +419,13 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
SUBROUTINE cp_dbcsr_dist2d_to_dist(dist2d, dist)
|
||||
TYPE(distribution_2d_type), INTENT(IN), TARGET :: dist2d
|
||||
TYPE(dbcsr_distribution_type), INTENT(OUT) :: dist
|
||||
TYPE(dbcsr_distribution_type), INTENT(OUT) :: dist
|
||||
|
||||
INTEGER, DIMENSION(:, :), POINTER :: pgrid, col_dist_data, row_dist_data
|
||||
INTEGER, DIMENSION(:), POINTER :: col_dist, row_dist
|
||||
INTEGER, DIMENSION(:, :), POINTER :: col_dist_data, pgrid, row_dist_data
|
||||
TYPE(cp_blacs_env_type), POINTER :: blacs_env
|
||||
TYPE(mp_para_env_type), POINTER :: para_env
|
||||
TYPE(distribution_2d_type), POINTER :: dist2d_p
|
||||
INTEGER, DIMENSION(:), POINTER :: row_dist, col_dist
|
||||
TYPE(mp_para_env_type), POINTER :: para_env
|
||||
|
||||
dist2d_p => dist2d
|
||||
CALL distribution_2d_get(dist2d_p, &
|
||||
|
|
@ -566,16 +558,15 @@ CONTAINS
|
|||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_dbcsr_sm_fm_multiply'
|
||||
|
||||
INTEGER :: k_in, k_out, timing_handle, &
|
||||
timing_handle_mult, &
|
||||
a_ncol, a_nrow, b_ncol, b_nrow, c_ncol, c_nrow
|
||||
INTEGER, DIMENSION(:), POINTER :: col_blk_size_right_in, &
|
||||
col_blk_size_right_out, row_blk_size, &
|
||||
!row_cluster, col_cluster,&
|
||||
row_dist, col_dist, col_blk_size
|
||||
INTEGER :: a_ncol, a_nrow, b_ncol, b_nrow, c_ncol, &
|
||||
c_nrow, k_in, k_out, timing_handle, &
|
||||
timing_handle_mult
|
||||
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_blk_size_right_in, &
|
||||
col_blk_size_right_out, col_dist, &
|
||||
row_blk_size, row_dist
|
||||
TYPE(dbcsr_type) :: in, out
|
||||
REAL(dp) :: my_alpha, my_beta
|
||||
TYPE(dbcsr_distribution_type) :: dist, dist_right_in, product_dist
|
||||
REAL(dp) :: my_alpha, my_beta
|
||||
|
||||
CALL timeset(routineN, timing_handle)
|
||||
|
||||
|
|
@ -704,24 +695,25 @@ CONTAINS
|
|||
SUBROUTINE cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: sparse_matrix
|
||||
TYPE(cp_fm_type), INTENT(IN) :: matrix_v
|
||||
TYPE(cp_fm_type), OPTIONAL, INTENT(IN) :: matrix_g
|
||||
TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: matrix_g
|
||||
INTEGER, INTENT(IN) :: ncol
|
||||
REAL(KIND=dp), INTENT(IN), OPTIONAL :: alpha
|
||||
LOGICAL, INTENT(IN), OPTIONAL :: keep_sparsity
|
||||
INTEGER, INTENT(IN), OPTIONAL :: symmetry_mode
|
||||
INTEGER, INTENT(IN), OPTIONAL :: symmetry_mode
|
||||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_dbcsr_plus_fm_fm_t_native'
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_dbcsr_plus_fm_fm_t'
|
||||
|
||||
INTEGER :: npcols, k, nao, timing_handle, data_type, my_symmetry_mode
|
||||
INTEGER, DIMENSION(:), POINTER :: col_blk_size_left, &
|
||||
col_dist_left, row_blk_size, row_dist
|
||||
INTEGER :: data_type, k, my_symmetry_mode, nao, &
|
||||
npcols, timing_handle
|
||||
INTEGER, DIMENSION(:), POINTER :: col_blk_size_left, col_dist_left, &
|
||||
row_blk_size, row_dist
|
||||
LOGICAL :: check_product, my_keep_sparsity
|
||||
REAL(KIND=dp) :: my_alpha, norm
|
||||
TYPE(dbcsr_type) :: mat_g, mat_v, sparse_matrix2, &
|
||||
sparse_matrix3
|
||||
TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
|
||||
TYPE(cp_fm_type) :: fm_matrix
|
||||
TYPE(dbcsr_distribution_type) :: dist_left, sparse_dist
|
||||
TYPE(cp_fm_type) :: fm_matrix
|
||||
TYPE(dbcsr_distribution_type) :: dist_left, sparse_dist
|
||||
TYPE(dbcsr_type) :: mat_g, mat_v, sparse_matrix2, &
|
||||
sparse_matrix3
|
||||
|
||||
check_product = .FALSE.
|
||||
|
||||
|
|
@ -885,13 +877,13 @@ CONTAINS
|
|||
!> \param template ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE cp_fm_to_dbcsr_row_template(matrix, fm_in, template)
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
|
||||
TYPE(cp_fm_type), INTENT(IN) :: fm_in
|
||||
TYPE(dbcsr_type), INTENT(IN) :: template
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
|
||||
TYPE(cp_fm_type), INTENT(IN) :: fm_in
|
||||
TYPE(dbcsr_type), INTENT(IN) :: template
|
||||
|
||||
INTEGER :: k_in, data_type
|
||||
INTEGER :: data_type, k_in
|
||||
INTEGER, DIMENSION(:), POINTER :: col_blk_size_right_in, row_blk_size
|
||||
TYPE(dbcsr_distribution_type) :: tmpl_dist, dist_right_in
|
||||
TYPE(dbcsr_distribution_type) :: dist_right_in, tmpl_dist
|
||||
|
||||
CALL cp_fm_get_info(fm_in, ncol_global=k_in)
|
||||
|
||||
|
|
@ -920,17 +912,16 @@ CONTAINS
|
|||
!> \param data_type ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE cp_dbcsr_m_by_n_from_template(matrix, template, m, n, sym, data_type)
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix, template
|
||||
INTEGER, INTENT(IN) :: m, n
|
||||
CHARACTER, OPTIONAL, INTENT(IN) :: sym
|
||||
INTEGER, OPTIONAL, INTENT(IN) :: data_type
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix, template
|
||||
INTEGER, INTENT(IN) :: m, n
|
||||
CHARACTER, INTENT(IN), OPTIONAL :: sym
|
||||
INTEGER, INTENT(IN), OPTIONAL :: data_type
|
||||
|
||||
CHARACTER :: mysym
|
||||
INTEGER :: my_data_type, nprows, npcols
|
||||
INTEGER, DIMENSION(:), POINTER :: col_blk_size, &
|
||||
col_dist, row_blk_size, &
|
||||
INTEGER :: my_data_type, npcols, nprows
|
||||
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
|
||||
row_dist
|
||||
TYPE(dbcsr_distribution_type) :: tmpl_dist, dist_m_n
|
||||
TYPE(dbcsr_distribution_type) :: dist_m_n, tmpl_dist
|
||||
|
||||
CALL dbcsr_get_info(template, &
|
||||
matrix_type=mysym, &
|
||||
|
|
@ -971,7 +962,7 @@ CONTAINS
|
|||
!> \param data_type ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE cp_dbcsr_m_by_n_from_row_template(matrix, template, n, sym, data_type)
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix, template
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix, template
|
||||
INTEGER :: n
|
||||
CHARACTER, OPTIONAL :: sym
|
||||
INTEGER, OPTIONAL :: data_type
|
||||
|
|
@ -980,7 +971,7 @@ CONTAINS
|
|||
INTEGER :: my_data_type, npcols
|
||||
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
|
||||
row_dist
|
||||
TYPE(dbcsr_distribution_type) :: dist_m_n, tmpl_dist
|
||||
TYPE(dbcsr_distribution_type) :: dist_m_n, tmpl_dist
|
||||
|
||||
mysym = dbcsr_get_matrix_type(template)
|
||||
IF (PRESENT(sym)) mysym = sym
|
||||
|
|
@ -1022,7 +1013,7 @@ CONTAINS
|
|||
INTEGER, INTENT(IN) :: nelements, nbins
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'create_bl_distribution', &
|
||||
routineP = moduleN//':'//routineN
|
||||
routineP = moduleN//':'//routineN
|
||||
|
||||
INTEGER :: bin, blk_layer, element_stack, els, &
|
||||
estimated_blocks, max_blocks_per_bin, &
|
||||
|
|
@ -1118,14 +1109,16 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
SUBROUTINE dbcsr_create_dist_r_unrot(dist_right, dist_left, ncolumns, &
|
||||
right_col_blk_sizes)
|
||||
TYPE(dbcsr_distribution_type), INTENT(OUT) :: dist_right
|
||||
TYPE(dbcsr_distribution_type), INTENT(IN) :: dist_left
|
||||
TYPE(dbcsr_distribution_type), INTENT(OUT) :: dist_right
|
||||
TYPE(dbcsr_distribution_type), INTENT(IN) :: dist_left
|
||||
INTEGER, INTENT(IN) :: ncolumns
|
||||
INTEGER, DIMENSION(:), INTENT(OUT), POINTER :: right_col_blk_sizes
|
||||
|
||||
INTEGER :: multiplicity, nimages, ncols, nprows, npcols
|
||||
INTEGER :: multiplicity, ncols, nimages, npcols, &
|
||||
nprows
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: tmp_images
|
||||
INTEGER, DIMENSION(:), POINTER :: right_col_dist, right_row_dist, old_col_dist, dummy
|
||||
INTEGER, DIMENSION(:), POINTER :: old_col_dist, right_col_dist, &
|
||||
right_row_dist
|
||||
|
||||
CALL dbcsr_distribution_get(dist_left, &
|
||||
ncols=ncols, &
|
||||
|
|
@ -1141,7 +1134,6 @@ CONTAINS
|
|||
multiplicity = nprows/gcd(nprows, npcols)
|
||||
CALL rebin_distribution(right_row_dist, tmp_images, old_col_dist, nprows, multiplicity, nimages)
|
||||
|
||||
NULLIFY (dummy)
|
||||
CALL dbcsr_distribution_new(dist_right, &
|
||||
template=dist_left, &
|
||||
row_dist=right_row_dist, &
|
||||
|
|
@ -1229,15 +1221,16 @@ CONTAINS
|
|||
!> \param[in] ncolumns number of full columns
|
||||
!> \param[in] nrow_block size of row blocks
|
||||
!> \param[in] ncol_block size of column blocks
|
||||
!> \param[in] mp_env multiprocess environment
|
||||
!> \param group_handle ...
|
||||
!> \param pgrid ...
|
||||
!> \param[out] row_blk_sizes row block sizes
|
||||
!> \param[out] col_blk_sizes column block sizes
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE dbcsr_create_dist_block_cyclic(dist, nrows, ncolumns, &
|
||||
nrow_block, ncol_block, group_handle, pgrid, row_blk_sizes, col_blk_sizes)
|
||||
TYPE(dbcsr_distribution_type), INTENT(OUT) :: dist
|
||||
INTEGER, INTENT(IN) :: nrows, ncolumns, nrow_block, ncol_block
|
||||
INTEGER, INTENT(IN) :: group_handle
|
||||
TYPE(dbcsr_distribution_type), INTENT(OUT) :: dist
|
||||
INTEGER, INTENT(IN) :: nrows, ncolumns, nrow_block, ncol_block, &
|
||||
group_handle
|
||||
INTEGER, DIMENSION(:, :), POINTER :: pgrid
|
||||
INTEGER, DIMENSION(:), INTENT(OUT), POINTER :: row_blk_sizes, col_blk_sizes
|
||||
|
||||
|
|
@ -1380,11 +1373,12 @@ CONTAINS
|
|||
!> \param[in] nmatrix Size of set
|
||||
!> \param mmatrix ...
|
||||
!> \param pmatrix ...
|
||||
!> \param qmatrix ...
|
||||
!> \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
|
||||
TYPE(dbcsr_p_type), DIMENSION(:, :, :, :), POINTER :: matrix_set
|
||||
INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix, qmatrix
|
||||
|
||||
INTEGER :: imatrix, jmatrix, kmatrix, lmatrix
|
||||
|
|
@ -1408,14 +1402,19 @@ CONTAINS
|
|||
!> \param[in] nmatrix Size of set
|
||||
!> \param mmatrix ...
|
||||
!> \param pmatrix ...
|
||||
!> \param qmatrix ...
|
||||
!> \param smatrix ...
|
||||
!> \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
|
||||
TYPE(dbcsr_p_type), DIMENSION(:, :, :, :, :), &
|
||||
POINTER :: matrix_set
|
||||
INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix, qmatrix, &
|
||||
smatrix
|
||||
|
||||
INTEGER :: imatrix, jmatrix, kmatrix, lmatrix, hmatrix
|
||||
INTEGER :: hmatrix, imatrix, jmatrix, kmatrix, &
|
||||
lmatrix
|
||||
|
||||
IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set)
|
||||
ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix, qmatrix, smatrix))
|
||||
|
|
@ -1507,7 +1506,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
SUBROUTINE deallocate_dbcsr_matrix_set_4d(matrix_set)
|
||||
|
||||
TYPE(dbcsr_p_type), DIMENSION(:, :, :, :), POINTER :: matrix_set
|
||||
TYPE(dbcsr_p_type), DIMENSION(:, :, :, :), POINTER :: matrix_set
|
||||
|
||||
INTEGER :: imatrix, jmatrix, kmatrix, lmatrix
|
||||
|
||||
|
|
@ -1533,9 +1532,11 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
SUBROUTINE deallocate_dbcsr_matrix_set_5d(matrix_set)
|
||||
|
||||
TYPE(dbcsr_p_type), DIMENSION(:, :, :, :, :), POINTER :: matrix_set
|
||||
TYPE(dbcsr_p_type), DIMENSION(:, :, :, :, :), &
|
||||
POINTER :: matrix_set
|
||||
|
||||
INTEGER :: imatrix, jmatrix, kmatrix, hmatrix, lmatrix
|
||||
INTEGER :: hmatrix, imatrix, jmatrix, kmatrix, &
|
||||
lmatrix
|
||||
|
||||
IF (ASSOCIATED(matrix_set)) THEN
|
||||
DO hmatrix = 1, SIZE(matrix_set, 5)
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -90,9 +90,7 @@ MODULE rt_bse
|
|||
copy_fm_to_dbcsr, &
|
||||
dbcsr_allocate_matrix_set, &
|
||||
dbcsr_deallocate_matrix_set, &
|
||||
cp_dbcsr_sm_fm_multiply, &
|
||||
copy_cfm_to_dbcsr, &
|
||||
copy_dbcsr_to_cfm
|
||||
cp_dbcsr_sm_fm_multiply
|
||||
USE cp_fm_basic_linalg, ONLY: cp_fm_scale, &
|
||||
cp_fm_invert, &
|
||||
cp_fm_trace, &
|
||||
|
|
|
|||
|
|
@ -12,16 +12,16 @@
|
|||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
MODULE input_cp2k
|
||||
USE cp_dbcsr_api, ONLY: dbcsr_test_binary_io,&
|
||||
dbcsr_test_mm,&
|
||||
dbcsr_type_complex_8,&
|
||||
dbcsr_type_real_8
|
||||
USE cp_eri_mme_interface, ONLY: create_eri_mme_test_section
|
||||
USE cp_output_handling, ONLY: add_last_numeric,&
|
||||
cp_print_key_section_create,&
|
||||
low_print_level,&
|
||||
medium_print_level,&
|
||||
silent_print_level
|
||||
USE dbcsr_api, ONLY: dbcsr_test_binary_io,&
|
||||
dbcsr_test_mm,&
|
||||
dbcsr_type_complex_8,&
|
||||
dbcsr_type_real_8
|
||||
USE input_constants, ONLY: &
|
||||
do_diag_syevd, do_diag_syevx, do_mat_random, do_mat_read, do_pwgrid_ns_fullspace, &
|
||||
do_pwgrid_ns_halfspace, do_pwgrid_spherical, ehrenfest, numerical
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue