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Replace dbcsr_copy_into_existing(...) with dbcsr_copy(..., keep_sparsity=.TRUE.)
This commit is contained in:
Ole Schütt
Ole Schütt
parent
50e1bb59d0
commit
217d9860ff
9 changed files with 50 additions and 74 deletions
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@ -23,12 +23,12 @@ MODULE almo_scf_qs
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pbc
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USE cp_control_types, ONLY: dft_control_type
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USE cp_dbcsr_api, ONLY: &
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dbcsr_complete_redistribute, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, &
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dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_new, &
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dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, &
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dbcsr_get_block_p, dbcsr_get_info, dbcsr_get_num_blocks, dbcsr_get_stored_coordinates, &
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dbcsr_multiply, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, &
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dbcsr_reserve_block2d, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_work_create
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dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, &
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dbcsr_distribution_get, dbcsr_distribution_new, dbcsr_distribution_release, &
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dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, &
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dbcsr_get_num_blocks, dbcsr_get_stored_coordinates, dbcsr_multiply, dbcsr_nblkcols_total, &
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dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, dbcsr_reserve_block2d, dbcsr_set, &
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dbcsr_type, dbcsr_type_no_symmetry, dbcsr_work_create
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USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
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USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
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USE cp_fm_struct, ONLY: cp_fm_struct_create,&
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@ -486,7 +486,7 @@ CONTAINS
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SELECT CASE (mat_distr_aos)
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CASE (almo_mat_distr_atomic)
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CALL dbcsr_copy_into_existing(matrix_qs, matrix_almo)
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CALL dbcsr_copy(matrix_qs, matrix_almo, keep_sparsity=.TRUE.)
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CASE (almo_mat_distr_molecular)
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CALL dbcsr_set(matrix_qs, 0.0_dp)
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CALL dbcsr_complete_redistribute(matrix_almo, matrix_qs, keep_sparsity=.TRUE.)
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@ -22,7 +22,6 @@ MODULE cp_dbcsr_api
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dbcsr_convert_offsets_to_sizes, &
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dbcsr_convert_sizes_to_offsets, &
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dbcsr_copy_prv => dbcsr_copy, &
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dbcsr_copy_into_existing_prv => dbcsr_copy_into_existing, &
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dbcsr_create_prv => dbcsr_create, &
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dbcsr_csr_create, &
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dbcsr_csr_create_from_dbcsr_prv => dbcsr_csr_create_from_dbcsr, &
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@ -157,7 +156,6 @@ MODULE cp_dbcsr_api
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PUBLIC :: dbcsr_transposed
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PUBLIC :: dbcsr_multiply
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PUBLIC :: dbcsr_copy
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PUBLIC :: dbcsr_copy_into_existing
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PUBLIC :: dbcsr_desymmetrize
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PUBLIC :: dbcsr_add_on_diag
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PUBLIC :: dbcsr_get_block_diag
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@ -506,16 +504,6 @@ CONTAINS
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keep_imaginary=keep_imaginary)
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END SUBROUTINE dbcsr_copy
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! **************************************************************************************************
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!> \brief ...
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! **************************************************************************************************
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SUBROUTINE dbcsr_copy_into_existing(matrix_b, matrix_a)
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TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b
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TYPE(dbcsr_type), INTENT(IN) :: matrix_a
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CALL dbcsr_copy_into_existing_prv(matrix_b%prv, matrix_a%prv)
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END SUBROUTINE dbcsr_copy_into_existing
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! **************************************************************************************************
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!> \brief ...
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! **************************************************************************************************
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@ -16,11 +16,11 @@ MODULE dm_ls_scf_qs
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USE atomic_kind_types, ONLY: atomic_kind_type
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USE cp_control_types, ONLY: dft_control_type
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USE cp_dbcsr_api, ONLY: &
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dbcsr_complete_redistribute, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, &
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dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_hold, &
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dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, &
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dbcsr_finalize, dbcsr_get_info, dbcsr_multiply, dbcsr_nblkrows_total, dbcsr_p_type, &
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dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_real_8
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dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, &
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dbcsr_distribution_get, dbcsr_distribution_hold, dbcsr_distribution_new, &
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dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_info, &
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dbcsr_multiply, dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, &
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dbcsr_type_real_8
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USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
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USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
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USE cp_log_handling, ONLY: cp_get_default_logger,&
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@ -297,7 +297,7 @@ CONTAINS
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!> \param matrix_ls ...
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!> \param ls_mstruct ...
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!> \param covariant ...
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!> \param keep_sparsity If set dbcsr_copy_into_existing will be used, by default set to .TRUE.
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!> \param keep_sparsity will be passed on to dbcsr_copy, by default set to .TRUE.
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!> \par History
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!> 2010.10 created [Joost VandeVondele]
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!> 2015.09 add support for PAO [Ole Schuett]
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@ -327,11 +327,7 @@ CONTAINS
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IF (.NOT. ls_mstruct%do_pao) THEN
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CALL dbcsr_create(matrix_declustered, template=matrix_qs)
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CALL matrix_decluster(matrix_declustered, matrix_ls, ls_mstruct)
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IF (my_keep_sparsity) THEN
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CALL dbcsr_copy_into_existing(matrix_qs, matrix_declustered) ! preserve sparsity of matrix_qs
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ELSE
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CALL dbcsr_copy(matrix_qs, matrix_declustered) ! overwrite sparsity of matrix_qs
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END IF
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CALL dbcsr_copy(matrix_qs, matrix_declustered, keep_sparsity=my_keep_sparsity)
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CALL dbcsr_release(matrix_declustered)
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ELSE ! using pao
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@ -349,11 +345,7 @@ CONTAINS
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CALL dbcsr_create(matrix_tmp2, template=matrix_qs)
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CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_trafo, matrix_declustered, 0.0_dp, matrix_tmp1)
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CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp1, matrix_trafo, 0.0_dp, matrix_tmp2)
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IF (my_keep_sparsity) THEN
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CALL dbcsr_copy_into_existing(matrix_qs, matrix_tmp2) ! preserve sparsity of matrix_qs
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ELSE
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CALL dbcsr_copy(matrix_qs, matrix_tmp2) ! overwrite sparsity of matrix_qs
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END IF
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CALL dbcsr_copy(matrix_qs, matrix_tmp2, keep_sparsity=my_keep_sparsity)
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CALL dbcsr_release(matrix_declustered)
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CALL dbcsr_release(matrix_tmp1)
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CALL dbcsr_release(matrix_tmp2)
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@ -17,9 +17,9 @@ MODULE rt_propagation_utils
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USE cp_control_types, ONLY: dft_control_type,&
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rtp_control_type
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USE cp_dbcsr_api, ONLY: &
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dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_copy_into_existing, &
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dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_distribution_type, &
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dbcsr_filter, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
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dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_create, &
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dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_filter, &
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dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
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dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_scale, &
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dbcsr_set, dbcsr_type
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USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,&
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@ -547,9 +547,9 @@ CONTAINS
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IF (rtp%track_imag_density) CALL qs_rho_get(rho_struct=rho, rho_ao_im=rho_ao_im)
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DO ispin = 1, SIZE(rho_ao)
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CALL dbcsr_set(rho_ao(ispin)%matrix, zero)
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CALL dbcsr_copy_into_existing(rho_ao(ispin)%matrix, rho_new(ispin*2 - 1)%matrix)
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CALL dbcsr_copy(rho_ao(ispin)%matrix, rho_new(ispin*2 - 1)%matrix, keep_sparsity=.TRUE.)
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IF (rtp%track_imag_density) THEN
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CALL dbcsr_copy_into_existing(rho_ao_im(ispin)%matrix, rho_new(ispin*2)%matrix)
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CALL dbcsr_copy(rho_ao_im(ispin)%matrix, rho_new(ispin*2)%matrix, keep_sparsity=.TRUE.)
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END IF
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END DO
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@ -17,9 +17,8 @@ MODULE mp2_ri_grad
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USE cp_blacs_env, ONLY: cp_blacs_env_type
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USE cp_control_types, ONLY: dft_control_type
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USE cp_dbcsr_api, ONLY: &
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dbcsr_add, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, dbcsr_multiply, &
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dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_transposed, dbcsr_type, &
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dbcsr_type_no_symmetry, dbcsr_type_symmetric
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dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
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dbcsr_set, dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric
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USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
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dbcsr_deallocate_matrix_set
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USE cp_eri_mme_interface, ONLY: cp_eri_mme_param
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@ -521,7 +520,7 @@ CONTAINS
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CALL dbcsr_add(G_P_munu, G_P_munu_nosym, &
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alpha_scalar=2.0_dp, beta_scalar=2.0_dp)
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! this is a trick to avoid that integrate_v_rspace starts to cry
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CALL dbcsr_copy_into_existing(mat_munu, G_P_munu)
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CALL dbcsr_copy(mat_munu, G_P_munu, keep_sparsity=.TRUE.)
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CALL dbcsr_copy(G_P_munu, mat_munu)
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CALL timestop(handle)
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@ -19,12 +19,12 @@ MODULE pao_methods
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cite_reference
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USE cp_control_types, ONLY: dft_control_type
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USE cp_dbcsr_api, ONLY: &
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dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_complete_redistribute, &
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dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_get, &
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dbcsr_distribution_new, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, &
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dbcsr_get_block_p, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
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dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
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dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_scale, dbcsr_set, dbcsr_type
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dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_complete_redistribute, dbcsr_copy, &
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dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_new, &
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dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_get_block_p, dbcsr_get_info, &
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dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
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dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_release, &
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dbcsr_reserve_diag_blocks, dbcsr_scale, dbcsr_set, dbcsr_type
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USE cp_log_handling, ONLY: cp_get_default_logger,&
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cp_logger_type,&
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cp_to_string
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@ -584,7 +584,7 @@ CONTAINS
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cs_pos = dbcsr_checksum(matrix_tmp, pos=.TRUE.)
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IF (pao%iw > 0) WRITE (pao%iw, *) "PAO| Read restart DM "// &
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TRIM(pao%preopt_dm_file)//" with checksum: ", cs_pos
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CALL dbcsr_copy_into_existing(rho_ao(ispin)%matrix, matrix_tmp)
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CALL dbcsr_copy(rho_ao(ispin)%matrix, matrix_tmp, keep_sparsity=.TRUE.)
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CALL dbcsr_release(matrix_tmp)
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END DO
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@ -23,12 +23,12 @@ MODULE pexsi_methods
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set_arnoldi_initial_vector,&
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setup_arnoldi_data
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USE cp_dbcsr_api, ONLY: &
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dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, &
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dbcsr_copy_into_existing, dbcsr_create, dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, &
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dbcsr_csr_destroy, dbcsr_csr_eqrow_floor_dist, dbcsr_csr_print_sparsity, &
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dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_get_info, &
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dbcsr_has_symmetry, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, &
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dbcsr_type_no_symmetry, dbcsr_type_real_8
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dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, dbcsr_create, &
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dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, dbcsr_csr_destroy, &
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dbcsr_csr_eqrow_floor_dist, dbcsr_csr_print_sparsity, dbcsr_desymmetrize, &
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dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_get_info, dbcsr_has_symmetry, &
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dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, &
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dbcsr_type_real_8
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USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_to_csr_screening
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USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
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USE cp_log_handling, ONLY: cp_get_default_logger,&
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@ -360,12 +360,11 @@ CONTAINS
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! Convert DBCSR matrices to PEXSI CSR format. Intermediate step to template matrix
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! needed in order to retain the initial sparsity pattern that is required for the
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! conversion to CSR format.
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CALL dbcsr_copy_into_existing(pexsi_env%dbcsr_template_matrix_sym, matrix_s)
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CALL dbcsr_copy(pexsi_env%dbcsr_template_matrix_sym, matrix_s, keep_sparsity=.TRUE.)
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CALL dbcsr_convert_dbcsr_to_csr(pexsi_env%dbcsr_template_matrix_sym, &
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pexsi_env%csr_mat_s)
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CALL dbcsr_copy_into_existing(pexsi_env%dbcsr_template_matrix_sym, &
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matrix_ks)
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CALL dbcsr_copy(pexsi_env%dbcsr_template_matrix_sym, matrix_ks, keep_sparsity=.TRUE.)
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CALL dbcsr_convert_dbcsr_to_csr(pexsi_env%dbcsr_template_matrix_sym, &
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pexsi_env%csr_mat_ks)
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@ -15,9 +15,8 @@
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MODULE qs_energy_window
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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_copy, dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, &
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dbcsr_frobenius_norm, dbcsr_get_info, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
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dbcsr_type
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dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_frobenius_norm, &
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dbcsr_get_info, dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_type
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USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
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copy_fm_to_dbcsr
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USE cp_fm_basic_linalg, ONLY: cp_fm_trace
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@ -203,7 +202,7 @@ CONTAINS
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!ensure the correct sparsity
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CALL copy_fm_to_dbcsr(P_window_fm, tmp)
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CALL dbcsr_copy(window, matrix_ks(1)%matrix)
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CALL dbcsr_copy_into_existing(window, tmp)
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CALL dbcsr_copy(window, tmp, keep_sparsity=.TRUE.)
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CALL calculate_rho_elec(matrix_p=window, &
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rho=rho_r, &
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rho_gspace=rho_g, &
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@ -270,7 +269,7 @@ CONTAINS
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CALL copy_fm_to_dbcsr(P_window_fm, tmp)
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!ensure the correct sparsity
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CALL dbcsr_copy(window, matrix_ks(1)%matrix)
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CALL dbcsr_copy_into_existing(window, tmp)
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CALL dbcsr_copy(window, tmp, keep_sparsity=.TRUE.)
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CALL calculate_rho_elec(matrix_p=window, &
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rho=rho_r, &
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rho_gspace=rho_g, &
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@ -31,11 +31,10 @@ MODULE transport
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cite_reference
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USE cp_control_types, ONLY: dft_control_type
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USE cp_dbcsr_api, ONLY: &
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dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, &
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dbcsr_copy_into_existing, dbcsr_create, dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, &
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dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_print_sparsity, dbcsr_csr_type, &
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dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_has_symmetry, dbcsr_set, dbcsr_type, &
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dbcsr_type_no_symmetry, dbcsr_type_real_8
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dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, dbcsr_create, &
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dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, dbcsr_csr_dbcsr_blkrow_dist, &
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dbcsr_csr_print_sparsity, dbcsr_csr_type, dbcsr_deallocate_matrix, dbcsr_desymmetrize, &
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dbcsr_has_symmetry, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_8
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USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_to_csr_screening
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USE cp_log_handling, ONLY: cp_get_default_logger,&
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cp_logger_get_default_unit_nr,&
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@ -405,16 +404,16 @@ CONTAINS
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CALL csr_interop_nullify(p_mat)
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CALL csr_interop_nullify(imagp_mat)
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CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_s)
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CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_s, keep_sparsity=.TRUE.)
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CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%s_matrix, s_mat)
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CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_ks)
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CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_ks, keep_sparsity=.TRUE.)
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CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%ks_matrix, ks_mat)
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CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_p)
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CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_p, keep_sparsity=.TRUE.)
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CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%p_matrix, p_mat)
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CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_s)
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CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_s, keep_sparsity=.TRUE.)
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CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%imagp_matrix, imagp_mat)
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CALL c_method(transport_env%params, s_mat, ks_mat, p_mat, imagp_mat)
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|
|
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|||
Loading…
Add table
Add a link
Reference in a new issue