CP2K 2.4 (Revision 12889)
Classes | Functions | Variables

cp_dbcsr_interface Namespace Reference

DBCSR interface in CP2K. More...

Classes

interface  cp_dbcsr_create
interface  cp_dbcsr_conform_scalar
interface  cp_dbcsr_trace
interface  cp_dbcsr_set
interface  cp_dbcsr_add
interface  cp_dbcsr_scale
interface  cp_dbcsr_scale_by_vector
interface  cp_dbcsr_multiply
interface  cp_dbcsr_get_block_p
interface  cp_dbcsr_get_block
interface  cp_dbcsr_put_block
interface  cp_dbcsr_iterator_next_block
interface  cp_dbcsr_reserve_block2d

Functions

TYPE(dbcsr_scalar_type) make_conformant_scalar_r (scalar, matrix, error)
 Encapsulates a given scalar value and makes it conformant to the type of the matrix.
TYPE(dbcsr_scalar_type) make_conformant_scalar_d (scalar, matrix, error)
 Encapsulates a given scalar value and makes it conformant to the type of the matrix.
TYPE(dbcsr_scalar_type) make_conformant_scalar_c (scalar, matrix, error)
 Encapsulates a given scalar value and makes it conformant to the type of the matrix.
TYPE(dbcsr_scalar_type) make_conformant_scalar_z (scalar, matrix, error)
 Encapsulates a given scalar value and makes it conformant to the type of the matrix.
subroutine, public cp_dbcsr_init_lib (group, error)
 Initializes DBCSR.
subroutine, public cp_dbcsr_finalize_lib (error)
 Finalizes DBCSR.
subroutine, public cp_dbcsr_config (root_section, error)
 Configures options for DBCSR.
subroutine, public cp_dbcsr_print_config (unit_nr, error)
 Prints configuration for DBCSR.
CHARACTER(LEN=str_len) int2str_r (number, str_len)
CHARACTER(LEN=str_len) l2str_r (lval, str_len)
CHARACTER(len=default_string_length),
public 		cp_dbcsr_name (matrix)
 cp2k interface to libdbcsr. The cp2k error is passed as an argument. Those procedure can de timed with the cp2k timer.
REAL(KIND=real_8), public cp_dbcsr_gershgorin_norm (matrix)
REAL(KIND=real_8), public cp_dbcsr_frobenius_norm (matrix, local)
REAL(KIND=real_8), public cp_dbcsr_maxabs (matrix)
subroutine, public cp_dbcsr_complete_redistribute (matrix, redist, keep_sparsity, error)
subroutine cp_dbcsr_reserve_block2d_d (matrix, row, col, block, transposed, existed)
subroutine cp_dbcsr_reserve_block2d_s (matrix, row, col, block, transposed, existed)
subroutine cp_dbcsr_reserve_block2d_z (matrix, row, col, block, transposed, existed)
subroutine cp_dbcsr_reserve_block2d_c (matrix, row, col, block, transposed, existed)
subroutine, public cp_dbcsr_reserve_blocks (matrix, rows, cols, blk_pointers, error)
INTEGER, public cp_dbcsr_get_data_type (matrix)
LOGICAL, public cp_dbcsr_valid_index (matrix)
subroutine, public cp_dbcsr_get_stored_coordinates (matrix, row, column, transpose, processor)
INTEGER, public cp_dbcsr_get_num_blocks (matrix)
INTEGER, public cp_dbcsr_get_data_size (matrix)
CHARACTER, public cp_dbcsr_get_matrix_type (matrix)
REAL(KIND=real_8), public cp_dbcsr_get_occupation (matrix)
INTEGER, public cp_dbcsr_nblkrows_total (matrix)
INTEGER, public cp_dbcsr_nblkcols_total (matrix)
INTEGER, public cp_dbcsr_nfullrows_total (matrix)
INTEGER, public cp_dbcsr_nfullcols_total (matrix)
INTEGER, public cp_dbcsr_nblkrows_local (matrix)
INTEGER, public cp_dbcsr_nblkcols_local (matrix)
INTEGER, public cp_dbcsr_nfullrows_local (matrix)
INTEGER, public cp_dbcsr_nfullcols_local (matrix)
INTEGER cp_dbcsr_max_row_size (matrix)
INTEGER cp_dbcsr_max_col_size (matrix)
TYPE(dbcsr_distribution_obj),
public 		cp_dbcsr_distribution (matrix)
subroutine, public cp_create_bl_distribution (block_distribution, block_size, nelements, nbins)
subroutine, public cp_dbcsr_distribution_release (dist)
LOGICAL, public cp_dbcsr_iterator_blocks_left (iterator)
subroutine, public cp_dbcsr_mp_release (mp_env)
subroutine, public cp_dbcsr_mp_new (mp_env, pgrid, mp_group, mynode, numnodes, myprow, mypcol)
subroutine cp_iterator_next_block_index (iterator, row, column, blk, blk_p, row_size, col_size, row_offset, col_offset)
subroutine cp_iterator_next_2d_block_d (iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)
subroutine cp_iterator_next_1d_block_d (iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)
subroutine cp_iterator_next_2d_block_s (iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)
subroutine cp_iterator_next_1d_block_s (iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)
subroutine cp_iterator_next_2d_block_z (iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)
subroutine cp_iterator_next_1d_block_z (iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)
subroutine cp_iterator_next_2d_block_c (iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)
subroutine cp_iterator_next_1d_block_c (iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)
subroutine, public cp_dbcsr_iterator_stop (iterator)
subroutine, public cp_dbcsr_iterator_start (iterator, matrix, shared, dynamic, dynamic_byrows, contiguous_pointers, read_only)
subroutine cp_dbcsr_put_block2d_d (matrix, row, col, block, summation, scale)
subroutine cp_dbcsr_put_block2d_s (matrix, row, col, block, summation, scale)
subroutine cp_dbcsr_put_block2d_z (matrix, row, col, block, summation, scale)
subroutine cp_dbcsr_put_block2d_c (matrix, row, col, block, summation, scale)
subroutine cp_dbcsr_put_block_d (matrix, row, col, block, summation, scale)
subroutine cp_dbcsr_put_block_s (matrix, row, col, block, summation, scale)
subroutine cp_dbcsr_put_block_z (matrix, row, col, block, summation, scale)
subroutine cp_dbcsr_put_block_c (matrix, row, col, block, summation, scale)
subroutine cp_dbcsr_get_block_d (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_block_s (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_block_c (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_block_z (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_2d_block_d (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_2d_block_s (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_2d_block_c (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_2d_block_z (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_2d_block_p_d (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_2d_block_p_s (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_2d_block_p_c (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_2d_block_p_z (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_block_p_d (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_block_p_s (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_block_p_c (matrix, row, col, block, found, row_size, col_size)
subroutine cp_dbcsr_get_block_p_z (matrix, row, col, block, found, row_size, col_size)
subroutine, public cp_dbcsr_get_info (matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, data_area, matrix_type, data_type)
subroutine, public cp_dbcsr_norm (matrix, which_norm, norm_scalar, norm_vector, error)
subroutine, public cp_dbcsr_replicate_all (matrix, error)
subroutine, public cp_dbcsr_replicate (matrix, replicate_rows, replicate_columns, restrict_source, error)
subroutine, public cp_dbcsr_distribute (matrix, fast, error)
subroutine, public cp_dbcsr_release_p (matrix, error)
subroutine, public cp_dbcsr_release (matrix, error)
subroutine, public cp_dbcsr_init (matrix, error)
subroutine, public cp_dbcsr_init_p (matrix, error)
subroutine, public cp_dbcsr_print (matrix, nodata, matlab_format, variable_name, unit_nr, error)
subroutine cp_dbcsr_trace_a_d (matrix_a, trace, error)
subroutine cp_dbcsr_trace_a_s (matrix_a, trace, error)
subroutine cp_dbcsr_trace_ab_d (matrix_a, matrix_b, trace, trans_a, trans_b, local_sum, error)
subroutine cp_dbcsr_trace_ab_s (matrix_a, matrix_b, trace, trans_a, trans_b, local_sum, error)
REAL(KIND=dp), public cp_dbcsr_checksum (matrix, local, pos, error)
subroutine, public cp_dbcsr_sum_replicated (matrix, error)
subroutine, public cp_dbcsr_btriu (matrix_b, matrix_a, error)
subroutine, public cp_dbcsr_verify_matrix (m, error, verbosity, local)
subroutine, public cp_dbcsr_finalize (matrix, resort, reshuffle, error)
subroutine, public cp_dbcsr_work_create (matrix, nblks_guess, sizedata_guess, n, error, work_mutable)
subroutine cp_dbcsr_create_new (matrix, name, dist, matrix_type, row_blk_size, col_blk_size, nblks, nze, data_type, reuse, mutable_work, replication_type, error)
subroutine cp_dbcsr_create_template (matrix, name, template, dist, matrix_type, row_blk_size, col_blk_size, nblks, nze, data_type, reuse, mutable_work, replication_type, error)
subroutine, public cp_dbcsr_filter (matrix, eps, method, use_absolute, filter_diag, thorough, error)
subroutine, public cp_dbcsr_set_diag (matrix, diag, error)
subroutine, public cp_dbcsr_get_diag (matrix, diag, error)
subroutine, public cp_dbcsr_get_block_diag (matrix, diag, error)
subroutine, public cp_dbcsr_add_on_diag (matrix, alpha_scalar, first_row, last_row, error)
subroutine, public cp_dbcsr_binary_write (matrix, filepath, error)
subroutine, public cp_dbcsr_binary_read (filepath, distribution, groupid, matrix_new, error)
subroutine, public cp_dbcsr_copy (matrix_b, matrix_a, name, error, keep_sparsity, shallow_data, keep_imaginary, matrix_type)
subroutine, public cp_dbcsr_copy_into_existing (matrix_b, matrix_a, error)
subroutine, public cp_dbcsr_desymmetrize (matrix_a, matrix_b, error)
subroutine cp_dbcsr_multiply_s (transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, left_set, right_set, filter_eps, error, flop)
subroutine cp_dbcsr_multiply_d (transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, left_set, right_set, filter_eps, error, flop)
subroutine cp_dbcsr_multiply_c (transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, left_set, right_set, error, filter_eps, flop)
subroutine cp_dbcsr_multiply_z (transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, left_set, right_set, filter_eps, error, flop)
subroutine, public cp_dbcsr_transposed (transposed, normal, shallow_data_copy, transpose_data, transpose_distribution, use_distribution, error)
subroutine, public cp_dbcsr_hadamard_product (matrix_a, matrix_b, matrix_c, error)
subroutine cp_dbcsr_scale_by_vector_d (matrix_a, alpha, side, error)
subroutine cp_dbcsr_scale_by_vector_s (matrix_a, alpha, side, error)
subroutine cp_dbcsr_scale_by_vector_z (matrix_a, alpha, side, error)
subroutine cp_dbcsr_scale_by_vector_c (matrix_a, alpha, side, error)
subroutine cp_dbcsr_scale_d (matrix_a, alpha_scalar, last_column, error)
subroutine cp_dbcsr_scale_s (matrix_a, alpha_scalar, last_column, error)
subroutine cp_dbcsr_scale_z (matrix_a, alpha_scalar, last_column, error)
subroutine cp_dbcsr_scale_c (matrix_a, alpha_scalar, last_column, error)
subroutine cp_dbcsr_scale_d_m (matrix_a, alpha_matrix, side, error)
subroutine cp_dbcsr_scale_s_m (matrix_a, alpha_matrix, side, error)
subroutine cp_dbcsr_scale_z_m (matrix_a, alpha_matrix, side, error)
subroutine cp_dbcsr_scale_c_m (matrix_a, alpha_matrix, side, error)
subroutine cp_dbcsr_set_d (matrix, alpha, error)
subroutine cp_dbcsr_set_s (matrix, alpha, error)
subroutine cp_dbcsr_set_z (matrix, alpha, error)
subroutine cp_dbcsr_set_c (matrix, alpha, error)
subroutine cp_dbcsr_add_d (matrix_a, matrix_b, alpha_scalar, beta_scalar, error)
subroutine cp_dbcsr_add_s (matrix_a, matrix_b, alpha_scalar, beta_scalar, error)
subroutine cp_dbcsr_add_z (matrix_a, matrix_b, alpha_scalar, beta_scalar, error)
subroutine cp_dbcsr_add_c (matrix_a, matrix_b, alpha_scalar, beta_scalar, error)
subroutine, public cp_dbcsr_untranspose_blocks (matrix, error)
subroutine fill_sizes (matrix, row, col, row_size, col_size, row_offset, col_offset)
subroutine matrix_match_sizes (matrix_c, matrix_a, tr_a, matrix_b, tr_b, new_a, new_b, new_a_is_new, new_b_is_new, error)
 Adjusts matrices to be compatibly for multiplication.
subroutine match_1_dist (new_dist, old_dist, template_dist)
 Matches a 1-D distribution.

Variables

CHARACTER(len=*), parameter,
private 		moduleN = 'cp_dbcsr_interface'

Detailed Description

DBCSR interface in CP2K.

Author:
VE
Date:
2010
Version:
0.1

Modification history:

Function Documentation

subroutine,public cp_dbcsr_interface::cp_create_bl_distribution ( TYPE(array_i1d_obj),intent(out)  block_distribution,
TYPE(array_i1d_obj),intent(out)  block_size,
INTEGER,intent(in)  nelements,
INTEGER,intent(in)  nbins 
)

Definition at line 1060 of file cp_dbcsr_interface.f90.

References dbcsr_dist_operations::create_bl_distribution(), and timings::timeset().

Referenced by preconditioner::apply_sparse_single(), qs_initial_guess::calculate_first_density_matrix(), qs_scf_block_davidson::generate_extended_space_sparse(), mp2_gpw::mp2_gpw_compute(), mp2_ri_gpw::mp2_ri_gpw_compute_in(), qs_ot_eigensolver::ot_eigensolver(), qs_ot_scf::ot_scf_init(), qs_ot_types::qs_ot_allocate(), mp2_gpw::replicate_mat_to_subgroup(), qs_scf::scf_env_check_i_alloc(), and qs_mo_methods::subspace_eigenvalues_ks_dbcsr().

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subroutine cp_dbcsr_interface::cp_dbcsr_add_c ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
TYPE(cp_dbcsr_type),intent(in)  matrix_b,
COMPLEX(real_4),intent(in)  alpha_scalar,
COMPLEX(real_4),intent(in)  beta_scalar,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 3210 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_add_d ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
TYPE(cp_dbcsr_type),intent(in)  matrix_b,
REAL(real_8),intent(in)  alpha_scalar,
REAL(real_8),intent(in)  beta_scalar,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 3159 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_add_on_diag ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
REAL(KIND=dp),intent(in)  alpha_scalar,
INTEGER,intent(in),optional  first_row,
INTEGER,intent(in),optional  last_row,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2441 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by dm_ls_chebyshev::compute_chebyshev(), dm_ls_scf_methods::compute_matrix_preconditioner(), dm_ls_scf_methods::density_matrix_sign_fixed_mu(), dm_ls_scf_methods::density_matrix_trs4(), iterate_matrix::invert_Hotelling(), dm_ls_scf::ls_scf_init_matrix_S(), preconditioner::make_sparse_inverse_bif(), iterate_matrix::matrix_exponential(), iterate_matrix::matrix_sign_Newton_Schulz(), iterate_matrix::matrix_sqrt_Newton_Schulz(), qs_ot::qs_ot_get_orbitals_ref(), qs_ot::qs_ot_on_the_fly_localize(), qs_ot::qs_ot_p2m_taylor(), qs_ot::qs_ot_ref_poly(), and qs_ot::qs_ot_refine().

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subroutine cp_dbcsr_interface::cp_dbcsr_add_s ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
TYPE(cp_dbcsr_type),intent(in)  matrix_b,
REAL(real_4),intent(in)  alpha_scalar,
REAL(real_4),intent(in)  beta_scalar,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 3176 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_add_z ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
TYPE(cp_dbcsr_type),intent(in)  matrix_b,
COMPLEX(real_8),intent(in)  alpha_scalar,
COMPLEX(real_8),intent(in)  beta_scalar,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 3193 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_binary_read ( CHARACTER(len=*),intent(in)  filepath,
TYPE(dbcsr_distribution_obj),intent(in)  distribution,
INTEGER,intent(in),optional  groupid,
TYPE(cp_dbcsr_type),intent(out)  matrix_new,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2477 of file cp_dbcsr_interface.f90.

References dbcsr_io::dbcsr_binary_read(), and timings::timeset().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_binary_write ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
CHARACTER(LEN=*),intent(in)  filepath,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2460 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_btriu ( TYPE(cp_dbcsr_type),intent(inout)  matrix_b,
TYPE(cp_dbcsr_type),intent(in)  matrix_a,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2217 of file cp_dbcsr_interface.f90.

References cp_dbcsr_name(), dbcsr_operations::dbcsr_btriu(), and timings::timeset().

Referenced by preconditioner::make_sparse_inverse_bif().

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REAL(KIND=dp),public cp_dbcsr_interface::cp_dbcsr_checksum ( TYPE(cp_dbcsr_type),intent(in)  matrix,
LOGICAL,intent(in),optional  local,
LOGICAL,intent(in),optional  pos,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2184 of file cp_dbcsr_interface.f90.

References dbcsr_util::dbcsr_checksum(), and timings::timeset().

Referenced by qs_linres_methods::apply_op(), preconditioner::apply_sparse_single(), qs_initial_guess::calculate_first_density_matrix(), cp_dbcsr_multiply_d(), qs_linres_op::current_operators(), qs_linres_op::issc_operators(), and preconditioner::make_sparse_inverse_bif().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_complete_redistribute ( TYPE(cp_dbcsr_type),intent(in)  matrix,
TYPE(cp_dbcsr_type),intent(inout)  redist,
LOGICAL,intent(in),optional  keep_sparsity,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 681 of file cp_dbcsr_interface.f90.

References dbcsr_transformations::dbcsr_complete_redistribute(), and timings::timeset().

Referenced by cp_dbcsr_operations::copy_cfm_to_dbcsr(), cp_dbcsr_operations::copy_dbcsr_to_cfm(), cp_dbcsr_operations::copy_dbcsr_to_fm(), cp_dbcsr_operations::copy_fm_to_dbcsr(), dm_ls_scf_qs::matrix_ls_to_qs(), matrix_match_sizes(), and dm_ls_scf_qs::matrix_qs_to_ls().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_config ( TYPE(section_vals_type),pointer  root_section,
TYPE(cp_error_type),intent(inout)  error 
)

Configures options for DBCSR.

Definition at line 426 of file cp_dbcsr_interface.f90.

References dbcsr_error_handling::dbcsr_error_set(), dbcsr_config::dbcsr_set_conf_combtypes(), dbcsr_config::dbcsr_set_conf_comm_thread_load(), dbcsr_config::dbcsr_set_conf_cuda_mem(), dbcsr_config::dbcsr_set_conf_external_timing(), dbcsr_config::dbcsr_set_conf_mm_driver(), dbcsr_config::dbcsr_set_conf_mm_stacksize(), dbcsr_config::dbcsr_set_conf_mpi_mem(), dbcsr_config::dbcsr_set_conf_nstacks(), dbcsr_config::dbcsr_set_conf_subcomm(), dbcsr_config::dbcsr_set_conf_use_comm_thread(), input_section_types::section_vals_get_subs_vals(), and timings::timeset().

Referenced by cp2k_runs::cp2k_run().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_copy ( TYPE(cp_dbcsr_type),intent(inout)  matrix_b,
TYPE(cp_dbcsr_type),intent(in)  matrix_a,
CHARACTER(LEN=*),intent(in),optional  name,
TYPE(cp_error_type),intent(inout)  error,
LOGICAL,intent(in),optional  keep_sparsity,
LOGICAL,intent(in),optional  shallow_data,
LOGICAL,intent(in),optional  keep_imaginary,
CHARACTER,intent(in),optional  matrix_type 
)

Definition at line 2496 of file cp_dbcsr_interface.f90.

References dbcsr_operations::dbcsr_copy(), and timings::timeset().

Referenced by xc_pot_saop::add_saop_pot(), admm_utils::admm_correct_for_eigenvalues(), admm_utils::admm_uncorrect_for_eigenvalues(), preconditioner::apply_all(), rt_propagation::apply_delta_pulse(), preconditioner::apply_solve_lin_system_dbcsr(), scp_delta_fock_matrix::build_delta_fock_matrix(), qs_moments::build_local_magmom_matrix(), qs_moments::build_local_moment_matrix(), se_core_matrix::build_se_core_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), admm_methods::calc_mixed_overlap_force(), qs_mo_methods::calculate_dm_sparse(), qs_collocate_density::calculate_drho_elec(), qs_initial_guess::calculate_first_density_matrix(), qs_collocate_density::calculate_rho_elec(), rtp_admm_methods::calculate_rtp_admm_density(), dm_ls_scf::calculate_w_matrix(), dm_ls_scf_curvy::compute_cg_matrices(), dm_ls_chebyshev::compute_chebyshev(), dm_ls_scf_curvy::compute_direction_newton(), dm_ls_scf_methods::compute_matrix_preconditioner(), qs_ks_methods::compute_matrix_vxc(), cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t_native(), qs_linres_current::current_build_chi_many_centers(), qs_linres_current::current_build_chi_one_center(), qs_linres_current::current_build_current(), qs_linres_current_utils::current_response(), dm_ls_scf_methods::density_matrix_sign_fixed_mu(), dm_ls_scf_methods::density_matrix_trs4(), dm_ls_scf_curvy::dm_ls_curvy_optimization(), qs_mo_types::duplicate_mo_set(), ep_methods::ep_env_calc_e0(), ep_methods::ep_env_finish_qs_init(), admm_methods::fit_mo_coeffs_blocked(), xc_pot_saop::gapw_add_atomic_saop_pot(), qs_scf_block_davidson::generate_extended_space_sparse(), qs_integrate_potential::integrate_v_rspace(), qs_linres_issc_utils::issc_env_init(), qs_ks_methods::low_spin_roks(), dm_ls_scf::ls_scf_main(), dm_ls_scf::ls_scf_store_result(), preconditioner::make_preconditioner(), preconditioner::make_sparse_inverse_bif(), iterate_matrix::matrix_exponential(), dm_ls_scf_qs::matrix_ls_to_qs(), matrix_match_sizes(), dm_ls_scf_qs::matrix_qs_to_ls(), iterate_matrix::matrix_sign_Newton_Schulz(), iterate_matrix::matrix_sqrt_Newton_Schulz(), admm_methods::merge_ks_matrix_cauchy(), admm_methods::merge_ks_matrix_cauchy_blocked(), admm_methods::merge_ks_matrix_cauchy_subspace(), admm_methods::merge_ks_matrix_none(), population_analyses::mulliken_population_analysis(), dm_ls_scf_curvy::new_p_from_save(), dm_ls_scf_curvy::optimization_step(), qs_ot_eigensolver::ot_eigensolver(), qs_ot_scf::ot_scf_init(), qs_ot_scf::ot_scf_mini(), qs_p_env_methods::p_env_check_i_alloc(), qs_p_env_methods::p_env_create(), qs_p_env_methods::p_op_l2(), iterate_matrix::purify_mcweeny_nonorth(), iterate_matrix::purify_mcweeny_orth(), ep_methods::qs_check_i_alloc(), qs_energy::qs_energies_scf(), qs_force::qs_forces(), qs_ks_apply_restraints::qs_ks_becke_restraint(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), cp_ddapc::qs_ks_ddapc(), qs_loc_utils::qs_loc_env_init(), qs_moments::qs_moment_berry_phase(), qs_ot_types::qs_ot_allocate(), qs_ot::qs_ot_generate_rotation(), qs_ot::qs_ot_get_derivative(), qs_ot::qs_ot_get_derivative_ref(), qs_ot::qs_ot_get_derivative_taylor(), qs_ot::qs_ot_get_orbitals_ref(), qs_ot::qs_ot_get_scp_nddo_coeffs(), qs_ot::qs_ot_get_scp_nddo_derivative(), qs_ot::qs_ot_new_preconditioner(), qs_ot::qs_ot_on_the_fly_localize(), qs_ot::qs_ot_p2m_diag(), qs_ot::qs_ot_p2m_taylor(), qs_ot::qs_ot_ref_chol(), qs_ot::qs_ot_ref_lwdn(), qs_ot::qs_ot_ref_poly(), qs_ot::qs_ot_rot_mat_derivative(), admm_methods::remove_ks_matrix(), dm_ls_scf::report_matrix_sparsity(), rtp_admm_methods::rt_merge_ks_matrix_cauchy(), rtp_admm_methods::rt_merge_ks_matrix_none(), qs_scf::scf_env_do_scf(), scp_environment::scp_nddo_init(), qs_ks_methods::sic_explicit_orbitals(), qs_mo_methods::subspace_eigenvalues_ks_dbcsr(), stm_images::th_stm_image(), dm_ls_scf_curvy::transform_matrix_orth(), dm_ls_scf_curvy::update_p_exp(), dm_ls_scf_qs::write_matrix_to_cube(), xas_tp_scf::xas_do_tp_scf(), and xas_methods::xas_env_init().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_copy_into_existing ( TYPE(cp_dbcsr_type),intent(inout)  matrix_b,
TYPE(cp_dbcsr_type),intent(in)  matrix_a,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2525 of file cp_dbcsr_interface.f90.

References dbcsr_operations::dbcsr_copy_into_existing(), and timings::timeset().

Referenced by dm_ls_scf_qs::matrix_ls_to_qs().

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subroutine cp_dbcsr_interface::cp_dbcsr_create_new ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
CHARACTER(len=*),intent(in)  name,
TYPE(dbcsr_distribution_obj),intent(in)  dist,
CHARACTER,intent(in)  matrix_type,
TYPE(array_i1d_obj),intent(in)  row_blk_size,
TYPE(array_i1d_obj),intent(in)  col_blk_size,
INTEGER,intent(in),optional  nblks,
INTEGER,intent(in),optional  nze,
INTEGER,intent(in),optional  data_type,
LOGICAL,intent(in),optional  reuse,
LOGICAL,intent(in),optional  mutable_work,
CHARACTER,intent(in),optional  replication_type,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 2291 of file cp_dbcsr_interface.f90.

References error, and timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_create_template ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
CHARACTER(len=*),intent(in),optional  name,
TYPE(cp_dbcsr_type),intent(in)  template,
TYPE(dbcsr_distribution_obj),intent(in),optional  dist,
CHARACTER,intent(in),optional  matrix_type,
TYPE(array_i1d_obj),intent(in),optional  row_blk_size,
TYPE(array_i1d_obj),intent(in),optional  col_blk_size,
INTEGER,intent(in),optional  nblks,
INTEGER,intent(in),optional  nze,
INTEGER,intent(in),optional  data_type,
LOGICAL,intent(in),optional  reuse,
LOGICAL,intent(in),optional  mutable_work,
CHARACTER,intent(in),optional  replication_type,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 2323 of file cp_dbcsr_interface.f90.

References error, and timings::timeset().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_desymmetrize ( TYPE(cp_dbcsr_type),intent(in)  matrix_a,
TYPE(cp_dbcsr_type),intent(inout)  matrix_b,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2546 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by dm_ls_scf_qs::matrix_qs_to_ls().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_distribute ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
LOGICAL,intent(in),optional  fast,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 1998 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), and se_core_matrix::build_se_core_matrix().

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TYPE(dbcsr_distribution_obj),public cp_dbcsr_interface::cp_dbcsr_distribution ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 1045 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_distribution(), and timings::timeset().

Referenced by admm_utils::admm_correct_for_eigenvalues(), admm_utils::admm_uncorrect_for_eigenvalues(), preconditioner::apply_sparse_single(), admm_methods::calc_mixed_overlap_force(), qs_initial_guess::calculate_first_density_matrix(), qs_linres_current::calculate_jrho_resp(), cp_dbcsr_operations::copy_cfm_to_dbcsr(), cp_dbcsr_operations::copy_dbcsr_to_cfm(), cp_dbcsr_operations::copy_dbcsr_to_fm(), cp_dbcsr_operations::copy_fm_to_dbcsr(), cp_dbcsr_operations::cp_dbcsr_add_block_node(), cp_dbcsr_operations::cp_dbcsr_multiply_vec(), cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t_native(), cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply(), cp_dbcsr_transposed(), cp_dbcsr_operations::cp_dbcsr_unpack_vec(), admm_methods::fit_mo_coeffs_blocked(), qs_scf_block_davidson::generate_extended_space_sparse(), qs_integrate_potential::integrate_v_rspace(), preconditioner::make_diag_inner_precond(), preconditioner::make_preconditioner(), preconditioner::make_sparse_diag(), preconditioner::make_sparse_diag_ortho(), preconditioner::make_sparse_inverse_bif(), preconditioner::make_sparse_kinetic(), dm_ls_scf_qs::matrix_ls_create(), matrix_match_sizes(), admm_methods::merge_ks_matrix_cauchy(), admm_methods::merge_ks_matrix_cauchy_blocked(), admm_methods::merge_ks_matrix_cauchy_subspace(), admm_methods::merge_ks_matrix_none(), qs_gspace_mixing::mixing_allocate(), mp2_gpw::mp2_gpw_compute(), mp2_ri_gpw::mp2_ri_gpw_compute_in(), qs_ot_eigensolver::ot_eigensolver(), qs_ot_scf::ot_scf_init(), qs_ot_types::qs_ot_allocate(), qs_ot::qs_ot_get_derivative_diag(), qs_ot::qs_ot_get_derivative_taylor(), qs_ot::qs_ot_on_the_fly_localize(), qs_ot::qs_ot_rot_mat_derivative(), admm_methods::remove_ks_matrix(), mp2_gpw::replicate_mat_to_subgroup(), rtp_admm_methods::rt_merge_ks_matrix_cauchy(), rtp_admm_methods::rt_merge_ks_matrix_none(), qs_scf::scf_env_check_i_alloc(), and qs_mo_methods::subspace_eigenvalues_ks_dbcsr().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_distribution_release ( TYPE(dbcsr_distribution_obj),intent(inout)  dist)

Definition at line 1078 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_distribution_release(), and timings::timeset().

Referenced by preconditioner::apply_sparse_single(), qs_initial_guess::calculate_first_density_matrix(), qs_scf_block_davidson::generate_extended_space_sparse(), mp2_gpw::mp2_gpw_compute(), mp2_gpw::mp2_gpw_main(), mp2_ri_gpw::mp2_ri_gpw_compute_in(), qs_ot_eigensolver::ot_eigensolver(), qs_ot_scf::ot_scf_init(), qs_environment_types::qs_env_release(), qs_ot_types::qs_ot_allocate(), mp2_gpw::replicate_mat_to_subgroup(), qs_scf::scf_env_check_i_alloc(), qs_environment_types::set_qs_env(), and qs_mo_methods::subspace_eigenvalues_ks_dbcsr().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_filter ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
REAL(dp),intent(in)  eps,
INTEGER,intent(in),optional  method,
LOGICAL,intent(in),optional  use_absolute,
LOGICAL,intent(in),optional  filter_diag,
LOGICAL,intent(in),optional  thorough,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2360 of file cp_dbcsr_interface.f90.

References error, and timings::timeset().

Referenced by qs_initial_guess::calculate_first_density_matrix(), dm_ls_scf::calculate_w_matrix(), dm_ls_scf_curvy::compute_direction_newton(), dm_ls_scf_methods::density_matrix_trs4(), iterate_matrix::invert_Hotelling(), dm_ls_scf::ls_scf_init_matrix_S(), dm_ls_scf::ls_scf_main(), preconditioner::make_sparse_inverse_bif(), iterate_matrix::matrix_sign_Newton_Schulz(), iterate_matrix::matrix_sqrt_Newton_Schulz(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), qs_ot::qs_ot_get_derivative_ref(), qs_ot::qs_ot_get_orbitals_ref(), qs_ot::qs_ot_ref_poly(), qs_ot::qs_ot_refine(), mp2_gpw::replicate_mat_to_subgroup(), dm_ls_scf::report_matrix_sparsity(), and dm_ls_scf_curvy::update_p_exp().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_finalize ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
LOGICAL,intent(in),optional  resort,
LOGICAL,intent(in),optional  reshuffle,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2255 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by qs_linres_current::calculate_jrho_resp(), dm_ls_scf_methods::compute_matrix_preconditioner(), cp_dbcsr_operations::copy_cfm_to_dbcsr(), cp_dbcsr_operations::copy_fm_to_dbcsr(), cp_dbcsr_operations::cp_dbcsr_alloc_block_from_nbl(), cp_dbcsr_operations::cp_dbcsr_copy_vec(), cp_dbcsr_operations::cp_dbcsr_unpack_vec(), qs_integrate_potential::integrate_v_rspace(), preconditioner::make_diag_inner_precond(), preconditioner::make_sparse_diag(), preconditioner::make_sparse_diag_ortho(), preconditioner::make_sparse_inverse_bif(), dm_ls_scf_qs::matrix_ls_create(), and qs_ot_types::qs_ot_allocate().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_finalize_lib ( TYPE(cp_error_type),intent(inout)  error)

Finalizes DBCSR.

Definition at line 411 of file cp_dbcsr_interface.f90.

References dbcsr_operations::dbcsr_finalize_lib().

Referenced by f77_interface::finalize_cp2k().

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REAL(KIND=real_8),public cp_dbcsr_interface::cp_dbcsr_frobenius_norm ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
LOGICAL,intent(in),optional  local 
)

Definition at line 640 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by dm_ls_scf_curvy::compute_cg_matrices(), dm_ls_chebyshev::compute_chebyshev(), dm_ls_scf_curvy::compute_direction_newton(), dm_ls_scf_methods::density_matrix_sign_fixed_mu(), dm_ls_scf_methods::density_matrix_trs4(), iterate_matrix::invert_Hotelling(), dm_ls_scf::ls_scf_init_matrix_S(), iterate_matrix::matrix_exponential(), iterate_matrix::matrix_sign_Newton_Schulz(), iterate_matrix::matrix_sqrt_Newton_Schulz(), iterate_matrix::purify_mcweeny_nonorth(), iterate_matrix::purify_mcweeny_orth(), qs_ot::qs_ot_get_orbitals_ref(), qs_ot::qs_ot_on_the_fly_localize(), qs_ot::qs_ot_ref_poly(), and dm_ls_scf_curvy::update_p_exp().

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REAL(KIND=real_8),public cp_dbcsr_interface::cp_dbcsr_gershgorin_norm ( TYPE(cp_dbcsr_type),intent(inout)  matrix)

Definition at line 620 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by iterate_matrix::invert_Hotelling(), iterate_matrix::matrix_sign_Newton_Schulz(), qs_ot::qs_ot_get_orbitals_ref(), qs_ot::qs_ot_get_p(), qs_ot::qs_ot_on_the_fly_localize(), and qs_ot::qs_ot_ref_poly().

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subroutine cp_dbcsr_interface::cp_dbcsr_get_2d_block_c ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_4),dimension(:, :),intent(out)  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1665 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_2d_block_d ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_8),dimension(:, :),intent(out)  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1627 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_2d_block_p_c ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_4),dimension(:, :),pointer  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1748 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_2d_block_p_d ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_8),dimension(:, :),pointer  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1703 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_2d_block_p_s ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_4),dimension(:, :),pointer  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1725 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_2d_block_p_z ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_8),dimension(:, :),pointer  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1771 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_2d_block_s ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_4),dimension(:, :),intent(out)  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1646 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_2d_block_z ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_8),dimension(:, :),intent(out)  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1684 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_block_c ( TYPE(cp_dbcsr_type),intent(in)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_4),dimension(:),intent(out)  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1583 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_block_d ( TYPE(cp_dbcsr_type),intent(in)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_8),dimension(:),intent(out)  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1539 of file cp_dbcsr_interface.f90.

subroutine,public cp_dbcsr_interface::cp_dbcsr_get_block_diag ( TYPE(cp_dbcsr_type),intent(in)  matrix,
TYPE(cp_dbcsr_type),intent(inout)  diag,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2421 of file cp_dbcsr_interface.f90.

References cp_dbcsr_name(), dbcsr_operations::dbcsr_get_block_diag(), and timings::timeset().

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), se_core_matrix::build_se_core_matrix(), dft_plus_u::lowdin(), and dft_plus_u::mulliken().

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subroutine cp_dbcsr_interface::cp_dbcsr_get_block_p_c ( TYPE(cp_dbcsr_type),intent(in)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_4),dimension(:),pointer  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1839 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_block_p_d ( TYPE(cp_dbcsr_type),intent(in)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_8),dimension(:),pointer  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1795 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_block_p_s ( TYPE(cp_dbcsr_type),intent(in)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_4),dimension(:),pointer  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1817 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_block_p_z ( TYPE(cp_dbcsr_type),intent(in)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_8),dimension(:),pointer  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1862 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_block_s ( TYPE(cp_dbcsr_type),intent(in)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_4),dimension(:),intent(out)  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1561 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_get_block_z ( TYPE(cp_dbcsr_type),intent(in)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_8),dimension(:),intent(out)  block,
LOGICAL,intent(out)  found,
INTEGER,intent(out),optional  row_size,
INTEGER,intent(out),optional  col_size 
) [private]

Definition at line 1605 of file cp_dbcsr_interface.f90.

INTEGER,public cp_dbcsr_interface::cp_dbcsr_get_data_size ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 846 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by admm_utils::admm_correct_for_eigenvalues(), admm_utils::admm_uncorrect_for_eigenvalues(), admm_methods::calc_mixed_overlap_force(), qs_linres_current::calculate_jrho_resp(), cp_dbcsr_operations::copy_dbcsr_to_cfm(), cp_dbcsr_operations::copy_dbcsr_to_fm(), cp_dbcsr_output::cp_dbcsr_write_matrix_dist(), admm_methods::fit_mo_coeffs_blocked(), hfx_helpers::get_occupation(), qs_integrate_potential::integrate_v_rspace(), preconditioner::make_sparse_inverse_bif(), admm_methods::merge_ks_matrix_cauchy(), admm_methods::merge_ks_matrix_cauchy_blocked(), admm_methods::merge_ks_matrix_cauchy_subspace(), admm_methods::merge_ks_matrix_none(), qs_ot_types::qs_ot_allocate(), admm_methods::remove_ks_matrix(), rtp_admm_methods::rt_merge_ks_matrix_cauchy(), and rtp_admm_methods::rt_merge_ks_matrix_none().

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INTEGER,public cp_dbcsr_interface::cp_dbcsr_get_data_type ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 799 of file cp_dbcsr_interface.f90.

Referenced by admm_utils::admm_correct_for_eigenvalues(), admm_utils::admm_uncorrect_for_eigenvalues(), admm_methods::calc_mixed_overlap_force(), cp_dbcsr_operations::copy_dbcsr_to_cfm(), cp_dbcsr_operations::copy_fm_to_dbcsr(), cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t_native(), cp_dbcsr_trace_a_d(), admm_methods::fit_mo_coeffs_blocked(), preconditioner::make_sparse_inverse_bif(), admm_methods::merge_ks_matrix_cauchy(), admm_methods::merge_ks_matrix_cauchy_blocked(), admm_methods::merge_ks_matrix_cauchy_subspace(), admm_methods::merge_ks_matrix_none(), admm_methods::remove_ks_matrix(), rtp_admm_methods::rt_merge_ks_matrix_cauchy(), and rtp_admm_methods::rt_merge_ks_matrix_none().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_get_diag ( TYPE(cp_dbcsr_type),intent(in)  matrix,
REAL(dp),dimension(:),intent(inout)  diag,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2404 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by qs_initial_guess::calculate_mopac_dm(), qs_scf_block_davidson::generate_extended_space_sparse(), and qs_ot_scf::ot_scf_mini().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_get_info ( TYPE(cp_dbcsr_type),intent(in)  matrix,
INTEGER,intent(out),optional  nblkrows_total,
INTEGER,intent(out),optional  nblkcols_total,
INTEGER,intent(out),optional  nfullrows_total,
INTEGER,intent(out),optional  nfullcols_total,
INTEGER,intent(out),optional  nblkrows_local,
INTEGER,intent(out),optional  nblkcols_local,
INTEGER,intent(out),optional  nfullrows_local,
INTEGER,intent(out),optional  nfullcols_local,
INTEGER,intent(out),optional  my_prow,
INTEGER,intent(out),optional  my_pcol,
INTEGER,dimension(:),optional,pointer  local_rows,
INTEGER,dimension(:),optional,pointer  local_cols,
INTEGER,dimension(:),optional,pointer  proc_row_dist,
INTEGER,dimension(:),optional,pointer  proc_col_dist,
TYPE(array_i1d_obj),intent(out),optional  row_blk_size,
TYPE(array_i1d_obj),intent(out),optional  col_blk_size,
TYPE(array_i1d_obj),intent(out),optional  row_blk_offset,
TYPE(array_i1d_obj),intent(out),optional  col_blk_offset,
TYPE(dbcsr_distribution_obj),intent(out),optional  distribution,
CHARACTER(len=*),intent(out),optional  name,
TYPE(dbcsr_data_obj),intent(out),optional  data_area,
CHARACTER,optional  matrix_type,
INTEGER,optional  data_type 
)

Definition at line 1886 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_get_info(), and timings::timeset().

Referenced by preconditioner::apply_solve_lin_system_dbcsr(), qs_energy::atom_trace(), dm_ls_chebyshev::compute_chebyshev(), cp_dbcsr_operations::copy_cfm_to_dbcsr(), cp_dbcsr_operations::copy_dbcsr_to_cfm(), cp_dbcsr_operations::copy_dbcsr_to_fm(), cp_dbcsr_operations::copy_fm_to_dbcsr(), cp_dbcsr_output::copy_repl_dbcsr_to_repl_fm(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_decompose(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_invert(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_reduce(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_restore(), cp_dbcsr_operations::cp_dbcsr_copy_columns_hack(), cp_dbcsr_diag::cp_dbcsr_heevd(), cp_dbcsr_diag::cp_dbcsr_syevd(), cp_dbcsr_diag::cp_dbcsr_syevr(), cp_dbcsr_diag::cp_dbcsr_syevx(), cp_dbcsr_output::cp_dbcsr_write_matrix_dist(), qs_scf_block_davidson::generate_extended_space_sparse(), qs_gspace_mixing::gspace_density_mixing(), cp_dbcsr_util::lanczos_alg_serial_d(), cp_dbcsr_util::lanczos_alg_serial_s(), qs_ks_methods::low_spin_roks(), qs_mo_methods::make_basis_sv_dbcsr(), preconditioner::make_diag_inner_precond(), preconditioner::make_full_kinetic(), preconditioner::make_full_s_inverse(), preconditioner::make_full_single(), preconditioner::make_full_single_ortho(), preconditioner::make_sparse_diag(), preconditioner::make_sparse_diag_ortho(), preconditioner::make_sparse_kinetic(), mp2_gpw::mp2_gpw_compute(), mp2::mp2_main(), mp2_ri_gpw::mp2_ri_gpw_compute_in(), qs_ot_scf::ot_scf_init(), qs_ot_scf::ot_scf_mini(), qs_ot::qs_ot_generate_rotation(), qs_ot::qs_ot_get_derivative(), qs_ot::qs_ot_get_derivative_diag(), qs_ot::qs_ot_get_derivative_ref(), qs_ot::qs_ot_get_derivative_taylor(), qs_ot::qs_ot_get_orbitals(), qs_ot::qs_ot_get_orbitals_ref(), qs_ot::qs_ot_get_p(), qs_ot::qs_ot_on_the_fly_localize(), qs_ot::qs_ot_p2m_diag(), qs_ot::qs_ot_p2m_taylor(), qs_ot::qs_ot_ref_chol(), qs_ot::qs_ot_ref_lwdn(), qs_ot::qs_ot_ref_poly(), qs_ot::qs_ot_refine(), qs_ot::qs_ot_rot_mat_derivative(), and qs_mo_methods::subspace_eigenvalues_ks_dbcsr().

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CHARACTER,public cp_dbcsr_interface::cp_dbcsr_get_matrix_type ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 863 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_get_matrix_type().

Referenced by qs_linres_current::calculate_jrho_resp(), cp_dbcsr_operations::copy_cfm_to_dbcsr(), cp_dbcsr_operations::copy_fm_to_dbcsr(), cp_dbcsr_operations::cp_dbcsr_alloc_block_from_nbl(), cp_dbcsr_operations::cp_dbcsr_multiply_local_d(), cp_dbcsr_operations::cp_dbcsr_multiply_local_s(), cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t_native(), cp_dbcsr_output::cp_dbcsr_write_sparse_matrix(), qs_integrate_potential::integrate_v_rspace(), preconditioner::make_diag_inner_precond(), preconditioner::make_sparse_diag(), preconditioner::make_sparse_diag_ortho(), and preconditioner::make_sparse_kinetic().

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INTEGER,public cp_dbcsr_interface::cp_dbcsr_get_num_blocks ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 835 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_get_num_blocks().

Referenced by admm_utils::admm_correct_for_eigenvalues(), admm_utils::admm_uncorrect_for_eigenvalues(), admm_methods::calc_mixed_overlap_force(), qs_initial_guess::calculate_first_density_matrix(), qs_linres_current::calculate_jrho_resp(), cp_dbcsr_output::cp_dbcsr_write_matrix_dist(), admm_methods::fit_mo_coeffs_blocked(), qs_integrate_potential::integrate_v_rspace(), preconditioner::make_sparse_inverse_bif(), admm_methods::merge_ks_matrix_cauchy(), admm_methods::merge_ks_matrix_cauchy_blocked(), admm_methods::merge_ks_matrix_cauchy_subspace(), admm_methods::merge_ks_matrix_none(), admm_methods::remove_ks_matrix(), rtp_admm_methods::rt_merge_ks_matrix_cauchy(), and rtp_admm_methods::rt_merge_ks_matrix_none().

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REAL(KIND=real_8),public cp_dbcsr_interface::cp_dbcsr_get_occupation ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 874 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_get_occupation(), and timings::timeset().

Referenced by qs_initial_guess::calculate_first_density_matrix(), dm_ls_chebyshev::compute_chebyshev(), dm_ls_scf_methods::density_matrix_trs4(), iterate_matrix::invert_Hotelling(), preconditioner::make_sparse_inverse_bif(), iterate_matrix::matrix_sign_Newton_Schulz(), iterate_matrix::matrix_sqrt_Newton_Schulz(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), qs_ot::qs_ot_get_derivative_ref(), qs_ot::qs_ot_get_orbitals_ref(), qs_ot::qs_ot_ref_poly(), qs_ot::qs_ot_refine(), and dm_ls_scf::report_matrix_sparsity().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_get_stored_coordinates ( TYPE(cp_dbcsr_type),intent(in)  matrix,
INTEGER,intent(inout)  row,
INTEGER,intent(inout)  column,
LOGICAL,intent(inout)  transpose,
INTEGER,intent(out),optional  processor 
)

Definition at line 821 of file cp_dbcsr_interface.f90.

Referenced by cp_dbcsr_operations::cp_dbcsr_add_block_node(), cp_dbcsr_operations::cp_dbcsr_multiply_vec(), cp_dbcsr_operations::cp_dbcsr_unpack_vec(), and preconditioner::make_sparse_inverse_bif().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_hadamard_product ( TYPE(cp_dbcsr_type),intent(in)  matrix_a,
TYPE(cp_dbcsr_type),intent(in)  matrix_b,
TYPE(cp_dbcsr_type),intent(inout)  matrix_c,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2848 of file cp_dbcsr_interface.f90.

References dbcsr_operations::dbcsr_hadamard_product(), and timings::timeset().

Referenced by qs_ot::qs_ot_get_derivative_diag().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_init ( TYPE(cp_dbcsr_type),intent(out)  matrix,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2051 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by admm_utils::admm_correct_for_eigenvalues(), admm_utils::admm_uncorrect_for_eigenvalues(), preconditioner::apply_all(), dm_ls_scf_methods::apply_matrix_preconditioner(), preconditioner::apply_solve_lin_system_dbcsr(), preconditioner::apply_sparse_single(), scp_delta_fock_matrix::build_delta_fock_matrix(), se_core_matrix::build_se_core_matrix(), admm_methods::calc_mixed_overlap_force(), qs_mo_methods::calculate_dm_sparse(), qs_initial_guess::calculate_first_density_matrix(), qs_linres_current::calculate_jrho_resp(), rtp_admm_methods::calculate_rtp_admm_density(), dm_ls_scf::calculate_w_matrix(), dm_ls_scf_curvy::commutator_symm(), dm_ls_chebyshev::compute_chebyshev(), dm_ls_scf_curvy::compute_direction_newton(), dm_ls_scf_methods::compute_matrix_preconditioner(), cp_dbcsr_operations::copy_cfm_to_dbcsr(), cp_dbcsr_operations::copy_dbcsr_to_cfm(), cp_dbcsr_operations::copy_dbcsr_to_fm(), cp_dbcsr_operations::copy_fm_to_dbcsr(), cp_dbcsr_init_p(), cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t_native(), cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply(), qs_linres_current::current_build_chi_many_centers(), qs_linres_current::current_build_chi_one_center(), qs_linres_current::current_build_current(), dm_ls_scf_methods::density_matrix_sign_fixed_mu(), dm_ls_scf_methods::density_matrix_trs4(), admm_methods::fit_mo_coeffs_blocked(), dm_ls_scf_curvy::init_curvy(), qs_integrate_potential::integrate_v_rspace(), iterate_matrix::invert_Hotelling(), qs_ks_methods::low_spin_roks(), dm_ls_scf::ls_scf_init_matrix_S(), dm_ls_scf_qs::ls_scf_init_qs(), dm_ls_scf::ls_scf_init_scf(), dm_ls_scf::ls_scf_initial_guess(), dm_ls_scf::ls_scf_main(), dm_ls_scf::ls_scf_store_result(), preconditioner::make_diag_inner_precond(), preconditioner::make_sparse_diag(), preconditioner::make_sparse_diag_ortho(), preconditioner::make_sparse_inverse_bif(), preconditioner::make_sparse_kinetic(), iterate_matrix::matrix_exponential(), dm_ls_scf_qs::matrix_ls_create(), dm_ls_scf_qs::matrix_ls_to_qs(), matrix_match_sizes(), dm_ls_scf_qs::matrix_qs_to_ls(), iterate_matrix::matrix_sign_Newton_Schulz(), iterate_matrix::matrix_sqrt_Newton_Schulz(), admm_methods::merge_ks_matrix_cauchy(), admm_methods::merge_ks_matrix_cauchy_blocked(), admm_methods::merge_ks_matrix_cauchy_subspace(), admm_methods::merge_ks_matrix_none(), qs_gspace_mixing::mixing_allocate(), mp2_gpw::mp2_gpw_compute(), mp2_gpw::mp2_gpw_main(), mp2_ri_gpw::mp2_ri_gpw_compute_in(), qs_ot_scf::ot_scf_mini(), dm_ls_scf::post_scf_mu_scan(), dm_ls_scf::post_scf_sparsities(), iterate_matrix::purify_mcweeny_nonorth(), iterate_matrix::purify_mcweeny_orth(), qs_energy::qs_energies_scf(), qs_ot::qs_ot_generate_rotation(), qs_ot::qs_ot_new_preconditioner(), qs_ot::qs_ot_rot_mat_derivative(), admm_methods::remove_ks_matrix(), dm_ls_scf::report_matrix_sparsity(), rtp_admm_methods::rt_merge_ks_matrix_cauchy(), rtp_admm_methods::rt_merge_ks_matrix_none(), qs_scf::scf_env_check_i_alloc(), qs_ks_methods::sic_explicit_orbitals(), dm_ls_scf_curvy::transform_matrix_orth(), dm_ls_scf_curvy::update_p_exp(), and dm_ls_scf_qs::write_matrix_to_cube().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_init_lib ( INTEGER,intent(in)  group,
TYPE(cp_error_type),intent(inout)  error 
)

Initializes DBCSR.

Definition at line 396 of file cp_dbcsr_interface.f90.

References dbcsr_operations::dbcsr_init_lib().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_init_p ( TYPE(cp_dbcsr_type),pointer  matrix,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2069 of file cp_dbcsr_interface.f90.

References cp_dbcsr_init(), cp_dbcsr_release(), and timings::timeset().

Referenced by qs_ks_methods::compute_matrix_vxc(), qs_scf_block_davidson::generate_extended_space_sparse(), qs_ks_methods::low_spin_roks(), preconditioner::make_preconditioner(), qs_ot_eigensolver::ot_eigensolver(), qs_ot_scf::ot_scf_init(), qs_ot_types::qs_ot_allocate(), qs_ot::qs_ot_get_derivative(), qs_ot::qs_ot_new_preconditioner(), mp2_gpw::replicate_mat_to_subgroup(), qs_scf::scf_env_check_i_alloc(), qs_ks_methods::sic_explicit_orbitals(), and qs_mo_methods::subspace_eigenvalues_ks_dbcsr().

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LOGICAL,public cp_dbcsr_interface::cp_dbcsr_iterator_blocks_left ( TYPE(cp_dbcsr_iterator),intent(in)  iterator)

Definition at line 1094 of file cp_dbcsr_interface.f90.

References dbcsr_iterator_operations::dbcsr_iterator_blocks_left().

Referenced by admm_methods::admm_merge_ks_matrix(), preconditioner::apply_all(), qs_energy::atom_trace(), admm_methods::blockify_density_matrix(), qs_initial_guess::calculate_atomic_block_dm(), qs_initial_guess::calculate_first_density_matrix(), cp_dbcsr_operations::copy_dbcsr_to_cfm(), cp_dbcsr_operations::copy_dbcsr_to_fm(), cp_dbcsr_output::copy_repl_dbcsr_to_repl_fm(), cp_dbcsr_operations::cp_dbcsr_copy_vec(), cp_dbcsr_operations::cp_dbcsr_mult_pack_vec_local(), cp_dbcsr_operations::cp_dbcsr_multiply_local_d(), cp_dbcsr_operations::cp_dbcsr_multiply_local_s(), cp_dbcsr_operations::cp_dbcsr_pack_vec(), admm_methods::fit_mo_coeffs_blocked(), mp2_gpw::grep_occ_virt_wavefunc(), preconditioner::make_diag_inner_precond(), preconditioner::make_sparse_diag(), preconditioner::make_sparse_diag_ortho(), admm_methods::merge_ks_matrix_cauchy_blocked(), mp2_gpw::mp2_gpw_compute(), cp_dbcsr_operations::packed_vec_bif_tech2(), qs_ot::qs_ot_generate_rotation(), qs_ot::qs_ot_on_the_fly_localize(), qs_ot::qs_ot_p2m_diag(), qs_ot::qs_ot_rot_mat_derivative(), mp2_gpw::replicate_mat_to_subgroup(), se_ga_tools::se_ga_diag_add(), and se_ga_tools::se_ga_put_pmatrix().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_iterator_start ( TYPE(cp_dbcsr_iterator),intent(out)  iterator,
TYPE(cp_dbcsr_type),intent(in)  matrix,
LOGICAL,intent(in),optional  shared,
LOGICAL,intent(in),optional  dynamic,
LOGICAL,intent(in),optional  dynamic_byrows,
LOGICAL,intent(in),optional  contiguous_pointers,
LOGICAL,intent(in),optional  read_only 
)

Definition at line 1353 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by admm_methods::admm_merge_ks_matrix(), preconditioner::apply_all(), qs_energy::atom_trace(), admm_methods::blockify_density_matrix(), qs_initial_guess::calculate_atomic_block_dm(), qs_initial_guess::calculate_first_density_matrix(), cp_dbcsr_operations::copy_dbcsr_to_cfm(), cp_dbcsr_operations::copy_dbcsr_to_fm(), cp_dbcsr_output::copy_repl_dbcsr_to_repl_fm(), cp_dbcsr_operations::cp_dbcsr_copy_vec(), cp_dbcsr_operations::cp_dbcsr_mult_pack_vec_local(), cp_dbcsr_operations::cp_dbcsr_multiply_local_d(), cp_dbcsr_operations::cp_dbcsr_multiply_local_s(), cp_dbcsr_operations::cp_dbcsr_pack_vec(), admm_methods::fit_mo_coeffs_blocked(), mp2_gpw::grep_occ_virt_wavefunc(), preconditioner::make_diag_inner_precond(), preconditioner::make_sparse_diag(), preconditioner::make_sparse_diag_ortho(), admm_methods::merge_ks_matrix_cauchy_blocked(), mp2_gpw::mp2_gpw_compute(), cp_dbcsr_operations::packed_vec_bif_tech2(), qs_ot::qs_ot_generate_rotation(), qs_ot::qs_ot_on_the_fly_localize(), qs_ot::qs_ot_p2m_diag(), qs_ot::qs_ot_rot_mat_derivative(), and mp2_gpw::replicate_mat_to_subgroup().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_iterator_stop ( TYPE(cp_dbcsr_iterator),intent(inout)  iterator)

Definition at line 1339 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by admm_methods::admm_merge_ks_matrix(), preconditioner::apply_all(), qs_energy::atom_trace(), admm_methods::blockify_density_matrix(), qs_initial_guess::calculate_atomic_block_dm(), qs_initial_guess::calculate_first_density_matrix(), cp_dbcsr_operations::copy_dbcsr_to_cfm(), cp_dbcsr_operations::copy_dbcsr_to_fm(), cp_dbcsr_output::copy_repl_dbcsr_to_repl_fm(), cp_dbcsr_operations::cp_dbcsr_copy_vec(), cp_dbcsr_operations::cp_dbcsr_mult_pack_vec_local(), cp_dbcsr_operations::cp_dbcsr_multiply_local_d(), cp_dbcsr_operations::cp_dbcsr_multiply_local_s(), cp_dbcsr_operations::cp_dbcsr_pack_vec(), admm_methods::fit_mo_coeffs_blocked(), mp2_gpw::grep_occ_virt_wavefunc(), preconditioner::make_diag_inner_precond(), preconditioner::make_sparse_diag(), preconditioner::make_sparse_diag_ortho(), admm_methods::merge_ks_matrix_cauchy_blocked(), mp2_gpw::mp2_gpw_compute(), cp_dbcsr_operations::packed_vec_bif_tech2(), qs_ot::qs_ot_generate_rotation(), qs_ot::qs_ot_on_the_fly_localize(), qs_ot::qs_ot_p2m_diag(), qs_ot::qs_ot_rot_mat_derivative(), and mp2_gpw::replicate_mat_to_subgroup().

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INTEGER cp_dbcsr_interface::cp_dbcsr_max_col_size ( TYPE(cp_dbcsr_type),intent(in)  matrix) [private]

Definition at line 1030 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_max_col_size(), and timings::timeset().

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INTEGER cp_dbcsr_interface::cp_dbcsr_max_row_size ( TYPE(cp_dbcsr_type),intent(in)  matrix) [private]

Definition at line 1015 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_max_row_size(), and timings::timeset().

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REAL(KIND=real_8),public cp_dbcsr_interface::cp_dbcsr_maxabs ( TYPE(cp_dbcsr_type),intent(inout)  matrix)

Definition at line 660 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_mp_new ( TYPE(dbcsr_mp_obj),intent(out)  mp_env,
INTEGER,dimension(0:, 0:),intent(in)  pgrid,
INTEGER,intent(in)  mp_group,
INTEGER,intent(in)  mynode,
INTEGER,intent(in),optional  numnodes,
INTEGER,intent(in),optional  myprow,
INTEGER,intent(in),optional  mypcol 
)

Definition at line 1120 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_mp_new(), and timings::timeset().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_mp_release ( TYPE(dbcsr_mp_obj),intent(inout)  mp_env)

Definition at line 1106 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_mp_release(), and timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_multiply_c ( CHARACTER(LEN=1),intent(in)  transa,
CHARACTER(LEN=1),intent(in)  transb,
COMPLEX(real_4),intent(in)  alpha,
TYPE(cp_dbcsr_type),intent(in)  matrix_a,
TYPE(cp_dbcsr_type),intent(in)  matrix_b,
COMPLEX(real_4),intent(in)  beta,
TYPE(cp_dbcsr_type),intent(inout)  matrix_c,
INTEGER,intent(in),optional  first_row,
INTEGER,intent(in),optional  last_row,
INTEGER,intent(in),optional  first_column,
INTEGER,intent(in),optional  last_column,
INTEGER,intent(in),optional  first_k,
INTEGER,intent(in),optional  last_k,
LOGICAL,intent(in),optional  retain_sparsity,
TYPE(dbcsr_2d_array_type),optional,pointer  left_set,
TYPE(dbcsr_2d_array_type),optional,pointer  right_set,
TYPE(cp_error_type),intent(inout)  error,
REAL(KIND=real_8),intent(in),optional  filter_eps,
INTEGER(int_8),intent(out),optional  flop 
) [private]

Definition at line 2701 of file cp_dbcsr_interface.f90.

References cp_dbcsr_nfullcols_total(), cp_dbcsr_nfullrows_total(), error, and timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_multiply_d ( CHARACTER(LEN=1),intent(in)  transa,
CHARACTER(LEN=1),intent(in)  transb,
REAL(real_8),intent(in)  alpha,
TYPE(cp_dbcsr_type),intent(in)  matrix_a,
TYPE(cp_dbcsr_type),intent(in)  matrix_b,
REAL(real_8),intent(in)  beta,
TYPE(cp_dbcsr_type),intent(inout)  matrix_c,
INTEGER,intent(in),optional  first_row,
INTEGER,intent(in),optional  last_row,
INTEGER,intent(in),optional  first_column,
INTEGER,intent(in),optional  last_column,
INTEGER,intent(in),optional  first_k,
INTEGER,intent(in),optional  last_k,
LOGICAL,intent(in),optional  retain_sparsity,
TYPE(dbcsr_2d_array_type),optional,pointer  left_set,
TYPE(dbcsr_2d_array_type),optional,pointer  right_set,
REAL(KIND=real_8),intent(in),optional  filter_eps,
TYPE(cp_error_type),intent(inout)  error,
INTEGER(int_8),intent(out),optional  flop 
) [private]

Definition at line 2622 of file cp_dbcsr_interface.f90.

References cp_dbcsr_checksum(), cp_dbcsr_nfullcols_total(), cp_dbcsr_nfullrows_total(), cp_dbcsr_print(), cp_dbcsr_release(), error, matrix_match_sizes(), and timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_multiply_s ( CHARACTER(LEN=1),intent(in)  transa,
CHARACTER(LEN=1),intent(in)  transb,
REAL(real_4),intent(in)  alpha,
TYPE(cp_dbcsr_type),intent(in)  matrix_a,
TYPE(cp_dbcsr_type),intent(in)  matrix_b,
REAL(real_4),intent(in)  beta,
TYPE(cp_dbcsr_type),intent(inout)  matrix_c,
INTEGER,intent(in),optional  first_row,
INTEGER,intent(in),optional  last_row,
INTEGER,intent(in),optional  first_column,
INTEGER,intent(in),optional  last_column,
INTEGER,intent(in),optional  first_k,
INTEGER,intent(in),optional  last_k,
LOGICAL,intent(in),optional  retain_sparsity,
TYPE(dbcsr_2d_array_type),optional,pointer  left_set,
TYPE(dbcsr_2d_array_type),optional,pointer  right_set,
REAL(KIND=real_8),intent(in),optional  filter_eps,
TYPE(cp_error_type),intent(inout)  error,
INTEGER(int_8),intent(out),optional  flop 
) [private]

Definition at line 2571 of file cp_dbcsr_interface.f90.

References cp_dbcsr_nfullcols_total(), cp_dbcsr_nfullrows_total(), error, and timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_multiply_z ( CHARACTER(LEN=1),intent(in)  transa,
CHARACTER(LEN=1),intent(in)  transb,
COMPLEX(real_8),intent(in)  alpha,
TYPE(cp_dbcsr_type),intent(in)  matrix_a,
TYPE(cp_dbcsr_type),intent(in)  matrix_b,
COMPLEX(real_8),intent(in)  beta,
TYPE(cp_dbcsr_type),intent(inout)  matrix_c,
INTEGER,intent(in),optional  first_row,
INTEGER,intent(in),optional  last_row,
INTEGER,intent(in),optional  first_column,
INTEGER,intent(in),optional  last_column,
INTEGER,intent(in),optional  first_k,
INTEGER,intent(in),optional  last_k,
LOGICAL,intent(in),optional  retain_sparsity,
TYPE(dbcsr_2d_array_type),optional,pointer  left_set,
TYPE(dbcsr_2d_array_type),optional,pointer  right_set,
REAL(KIND=real_8),intent(in),optional  filter_eps,
TYPE(cp_error_type),intent(inout)  error,
INTEGER(int_8),intent(out),optional  flop 
) [private]

Definition at line 2752 of file cp_dbcsr_interface.f90.

References cp_dbcsr_nfullcols_total(), cp_dbcsr_nfullrows_total(), cp_dbcsr_release(), error, matrix_match_sizes(), and timings::timeset().

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CHARACTER(len=default_string_length),public cp_dbcsr_interface::cp_dbcsr_name ( TYPE(cp_dbcsr_type),intent(in)  matrix)

cp2k interface to libdbcsr. The cp2k error is passed as an argument. Those procedure can de timed with the cp2k timer.

Author:
vw

Definition at line 612 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_name().

Referenced by cp_dbcsr_btriu(), cp_dbcsr_get_block_diag(), cp_dbcsr_output::cp_dbcsr_write_sparse_matrix(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), and qs_scf::scf_env_do_scf().

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INTEGER,public cp_dbcsr_interface::cp_dbcsr_nblkcols_local ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 968 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_nblkcols_local(), and timings::timeset().

Referenced by preconditioner::make_sparse_inverse_bif().

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INTEGER,public cp_dbcsr_interface::cp_dbcsr_nblkcols_total ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 908 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_nblkcols_total(), and timings::timeset().

Referenced by cp_dbcsr_operations::cp_dbcsr_multiply_vec(), and cp_dbcsr_operations::cp_dbcsr_unpack_vec().

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INTEGER,public cp_dbcsr_interface::cp_dbcsr_nblkrows_local ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 954 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_nblkrows_local(), and timings::timeset().

Referenced by preconditioner::make_sparse_inverse_bif().

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INTEGER,public cp_dbcsr_interface::cp_dbcsr_nblkrows_total ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 892 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_nblkrows_total(), and timings::timeset().

Referenced by cp_dbcsr_operations::cp_dbcsr_mult_pack_vec_local(), cp_dbcsr_operations::cp_dbcsr_pack_vec(), cp_dbcsr_operations::cp_dbcsr_unpack_vec(), preconditioner::make_sparse_inverse_bif(), dm_ls_scf_qs::matrix_ls_create(), cp_dbcsr_operations::packed_vec_bif_tech(), and cp_dbcsr_operations::packed_vec_bif_tech2().

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INTEGER,public cp_dbcsr_interface::cp_dbcsr_nfullcols_local ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 998 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_nfullcols_local(), and timings::timeset().

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INTEGER,public cp_dbcsr_interface::cp_dbcsr_nfullcols_total ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 939 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_nfullcols_total(), and timings::timeset().

Referenced by cp_dbcsr_multiply_c(), cp_dbcsr_multiply_d(), cp_dbcsr_multiply_s(), cp_dbcsr_multiply_z(), and matrix_match_sizes().

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INTEGER,public cp_dbcsr_interface::cp_dbcsr_nfullrows_local ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 982 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_nfullrows_local(), and timings::timeset().

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INTEGER,public cp_dbcsr_interface::cp_dbcsr_nfullrows_total ( TYPE(cp_dbcsr_type),intent(in)  matrix)

Definition at line 923 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_nfullrows_total(), and timings::timeset().

Referenced by qs_initial_guess::calculate_mopac_dm(), cp_dbcsr_multiply_c(), cp_dbcsr_multiply_d(), cp_dbcsr_multiply_s(), cp_dbcsr_multiply_z(), and matrix_match_sizes().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_norm ( TYPE(cp_dbcsr_type),intent(inout),target  matrix,
INTEGER,intent(in)  which_norm,
REAL(dp),intent(out),optional  norm_scalar,
REAL(dp),dimension(:),intent(out),optional  norm_vector,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 1931 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by dm_ls_scf_curvy::compute_direction_newton(), cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t_native(), qs_scf_block_davidson::generate_extended_space_sparse(), and preconditioner::make_sparse_inverse_bif().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_print ( TYPE(cp_dbcsr_type),intent(in)  matrix,
LOGICAL,intent(in),optional  nodata,
LOGICAL,intent(in),optional  matlab_format,
CHARACTER(*),intent(in),optional  variable_name,
INTEGER,optional  unit_nr,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2092 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), cp_dbcsr_multiply_d(), and preconditioner::make_sparse_inverse_bif().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_print_config ( INTEGER,intent(in),optional  unit_nr,
TYPE(cp_error_type),intent(inout)  error 
)

Prints configuration for DBCSR.

Definition at line 489 of file cp_dbcsr_interface.f90.

References cp_log_handling::cp_logger_get_default_io_unit(), dbcsr_config::dbcsr_get_conf_combtypes(), dbcsr_config::dbcsr_get_conf_comm_thread_load(), dbcsr_config::dbcsr_get_conf_cuda_mem(), dbcsr_config::dbcsr_get_conf_mm_driver(), dbcsr_config::dbcsr_get_conf_mm_stacksize(), dbcsr_config::dbcsr_get_conf_mpi_mem(), dbcsr_config::dbcsr_get_conf_nstacks(), dbcsr_config::dbcsr_get_conf_subcomm(), dbcsr_config::dbcsr_get_conf_use_comm_thread(), dbcsr_config::has_cuda, int2str_r(), l2str_r(), dbcsr_config::mm_driver_blas, dbcsr_config::mm_driver_cuda, dbcsr_config::mm_driver_matmul, dbcsr_config::mm_driver_plasma, dbcsr_config::mm_driver_smm, dbcsr_config::mm_name_blas, dbcsr_config::mm_name_cuda, dbcsr_config::mm_name_matmul, dbcsr_config::mm_name_plasma, and dbcsr_config::mm_name_smm.

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subroutine cp_dbcsr_interface::cp_dbcsr_put_block2d_c ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_4),dimension(:, :),intent(in)  block,
LOGICAL,intent(in),optional  summation,
COMPLEX(kind=real_4),intent(in),optional  scale 
) [private]

Definition at line 1436 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_put_block2d_d ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_8),dimension(:, :),intent(in)  block,
LOGICAL,intent(in),optional  summation,
REAL(kind=real_8),intent(in),optional  scale 
) [private]

Definition at line 1375 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_put_block2d_s ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_4),dimension(:, :),intent(in)  block,
LOGICAL,intent(in),optional  summation,
REAL(kind=real_4),intent(in),optional  scale 
) [private]

Definition at line 1395 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_put_block2d_z ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_8),dimension(:, :),intent(in)  block,
LOGICAL,intent(in),optional  summation,
COMPLEX(kind=real_8),intent(in),optional  scale 
) [private]

Definition at line 1415 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_put_block_c ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_4),dimension(:),intent(in)  block,
LOGICAL,intent(in),optional  summation,
COMPLEX(kind=real_4),intent(in),optional  scale 
) [private]

Definition at line 1518 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_put_block_d ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_8),dimension(:),intent(in)  block,
LOGICAL,intent(in),optional  summation,
REAL(kind=real_8),intent(in),optional  scale 
) [private]

Definition at line 1457 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_put_block_s ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_4),dimension(:),intent(in)  block,
LOGICAL,intent(in),optional  summation,
REAL(kind=real_4),intent(in),optional  scale 
) [private]

Definition at line 1477 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_put_block_z ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_8),dimension(:),intent(in)  block,
LOGICAL,intent(in),optional  summation,
COMPLEX(kind=real_8),intent(in),optional  scale 
) [private]

Definition at line 1497 of file cp_dbcsr_interface.f90.

subroutine,public cp_dbcsr_interface::cp_dbcsr_release ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2034 of file cp_dbcsr_interface.f90.

References dbcsr_methods::dbcsr_release(), and timings::timeset().

Referenced by preconditioner::apply_all(), dm_ls_scf_methods::apply_matrix_preconditioner(), preconditioner::apply_solve_lin_system_dbcsr(), preconditioner::apply_sparse_single(), qs_mo_methods::calculate_dm_sparse(), qs_initial_guess::calculate_first_density_matrix(), dm_ls_scf::calculate_w_matrix(), dm_ls_scf_curvy::commutator_symm(), dm_ls_chebyshev::compute_chebyshev(), dm_ls_scf_curvy::compute_direction_newton(), dm_ls_scf_methods::compute_matrix_preconditioner(), cp_dbcsr_operations::copy_cfm_to_dbcsr(), cp_dbcsr_operations::copy_dbcsr_to_cfm(), cp_dbcsr_operations::copy_dbcsr_to_fm(), cp_dbcsr_operations::copy_fm_to_dbcsr(), cp_dbcsr_operations::cp_dbcsr_deallocate_matrix(), cp_dbcsr_init_p(), cp_dbcsr_multiply_d(), cp_dbcsr_multiply_z(), cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t_native(), cp_dbcsr_release_p(), cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply(), dm_ls_scf_curvy::deallocate_curvy_data(), dm_ls_scf_methods::density_matrix_sign_fixed_mu(), dm_ls_scf_methods::density_matrix_trs4(), iterate_matrix::invert_Hotelling(), dm_ls_scf::ls_scf_init_matrix_S(), dm_ls_scf::ls_scf_initial_guess(), dm_ls_scf::ls_scf_main(), dm_ls_scf::ls_scf_post(), dm_ls_scf_types::ls_scf_release(), dm_ls_scf::ls_scf_store_result(), preconditioner::make_sparse_inverse_bif(), dm_ls_scf_qs::matrix_ls_to_qs(), dm_ls_scf_qs::matrix_qs_to_ls(), iterate_matrix::matrix_sign_Newton_Schulz(), iterate_matrix::matrix_sqrt_Newton_Schulz(), mp2_gpw::mp2_gpw_compute(), mp2_gpw::mp2_gpw_main(), mp2_ri_gpw::mp2_ri_gpw_compute_in(), qs_ot_scf::ot_scf_mini(), dm_ls_scf::post_scf_mu_scan(), dm_ls_scf::post_scf_sparsities(), iterate_matrix::purify_mcweeny_nonorth(), iterate_matrix::purify_mcweeny_orth(), qs_ot::qs_ot_generate_rotation(), qs_ot::qs_ot_rot_mat_derivative(), dm_ls_scf_curvy::release_dbcsr_array(), dm_ls_scf::report_matrix_sparsity(), dm_ls_scf_curvy::transform_matrix_orth(), dm_ls_scf_curvy::update_p_exp(), and dm_ls_scf_qs::write_matrix_to_cube().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_release_p ( TYPE(cp_dbcsr_type),pointer  matrix,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2015 of file cp_dbcsr_interface.f90.

References cp_dbcsr_release(), and timings::timeset().

Referenced by preconditioner_types::destroy_preconditioner(), qs_scf_block_davidson::generate_extended_space_sparse(), qs_ks_methods::low_spin_roks(), preconditioner::make_preconditioner(), qs_ot_eigensolver::ot_eigensolver(), qs_ot_types::qs_ot_destroy(), qs_ot::qs_ot_get_derivative(), and qs_mo_methods::subspace_eigenvalues_ks_dbcsr().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_replicate ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
LOGICAL,intent(in)  replicate_rows,
LOGICAL,intent(in)  replicate_columns,
INTEGER,intent(in),optional  restrict_source,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 1978 of file cp_dbcsr_interface.f90.

References error, and timings::timeset().

Referenced by qs_ot_scf::ot_scf_mini().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_replicate_all ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 1963 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), and se_core_matrix::build_se_core_matrix().

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subroutine cp_dbcsr_interface::cp_dbcsr_reserve_block2d_c ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_4),dimension(:, :),pointer  block,
LOGICAL,intent(in),optional  transposed,
LOGICAL,intent(out),optional  existed 
) [private]

Definition at line 762 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_reserve_block2d_d ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_8),dimension(:, :),pointer  block,
LOGICAL,intent(in),optional  transposed,
LOGICAL,intent(out),optional  existed 
) [private]

Definition at line 702 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_reserve_block2d_s ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
REAL(kind=real_4),dimension(:, :),pointer  block,
LOGICAL,intent(in),optional  transposed,
LOGICAL,intent(out),optional  existed 
) [private]

Definition at line 722 of file cp_dbcsr_interface.f90.

subroutine cp_dbcsr_interface::cp_dbcsr_reserve_block2d_z ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,intent(in)  row,
INTEGER,intent(in)  col,
COMPLEX(kind=real_8),dimension(:, :),pointer  block,
LOGICAL,intent(in),optional  transposed,
LOGICAL,intent(out),optional  existed 
) [private]

Definition at line 742 of file cp_dbcsr_interface.f90.

subroutine,public cp_dbcsr_interface::cp_dbcsr_reserve_blocks ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
INTEGER,dimension(:),intent(in)  rows,
INTEGER,dimension(:),intent(in)  cols,
INTEGER,dimension(:),intent(in),optional  blk_pointers,
TYPE(cp_error_type)  error 
)

Definition at line 782 of file cp_dbcsr_interface.f90.

Referenced by cp_dbcsr_operations::cp_dbcsr_alloc_block_from_nbl().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_by_vector_c ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
COMPLEX(real_4),dimension(:),intent(in),target  alpha,
CHARACTER(LEN=*),intent(in)  side,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 2919 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_by_vector_d ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
REAL(real_8),dimension(:),intent(in),target  alpha,
CHARACTER(LEN=*),intent(in)  side,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 2865 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_by_vector_s ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
REAL(real_4),dimension(:),intent(in),target  alpha,
CHARACTER(LEN=*),intent(in)  side,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 2883 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_by_vector_z ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
COMPLEX(real_8),dimension(:),intent(in),target  alpha,
CHARACTER(LEN=*),intent(in)  side,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 2901 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_c ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
COMPLEX(real_4),intent(in)  alpha_scalar,
INTEGER,intent(in),optional  last_column,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 2988 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_c_m ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
COMPLEX(kind=real_4),dimension(:),intent(in),target  alpha_matrix,
CHARACTER(LEN=*),intent(in),optional  side,
TYPE(dbcsr_error_type),intent(inout)  error 
) [private]

Definition at line 3072 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_d ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
REAL(real_8),intent(in)  alpha_scalar,
INTEGER,intent(in),optional  last_column,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 2937 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_d_m ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
REAL(kind=real_8),dimension(:),intent(in),target  alpha_matrix,
CHARACTER(LEN=*),intent(in),optional  side,
TYPE(dbcsr_error_type),intent(inout)  error 
) [private]

Definition at line 3006 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_s ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
REAL(real_4),intent(in)  alpha_scalar,
INTEGER,intent(in),optional  last_column,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 2954 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_s_m ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
REAL(kind=real_4),dimension(:),intent(in),target  alpha_matrix,
CHARACTER(LEN=*),intent(in),optional  side,
TYPE(dbcsr_error_type),intent(inout)  error 
) [private]

Definition at line 3028 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_z ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
COMPLEX(real_8),intent(in)  alpha_scalar,
INTEGER,intent(in),optional  last_column,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 2971 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_scale_z_m ( TYPE(cp_dbcsr_type),intent(inout)  matrix_a,
COMPLEX(kind=real_8),dimension(:),intent(in),target  alpha_matrix,
CHARACTER(LEN=*),intent(in),optional  side,
TYPE(dbcsr_error_type),intent(inout)  error 
) [private]

Definition at line 3050 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_set_c ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
COMPLEX(real_4),intent(in)  alpha,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 3143 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_set_d ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
REAL(real_8),intent(in)  alpha,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 3095 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_set_diag ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
REAL(dp),dimension(:),intent(in)  diag,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2388 of file cp_dbcsr_interface.f90.

References timings::timeset().

Referenced by qs_initial_guess::calculate_mopac_dm(), and qs_ot_scf::ot_scf_mini().

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subroutine cp_dbcsr_interface::cp_dbcsr_set_s ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
REAL(real_4),intent(in)  alpha,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 3111 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine cp_dbcsr_interface::cp_dbcsr_set_z ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
COMPLEX(real_8),intent(in)  alpha,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 3127 of file cp_dbcsr_interface.f90.

References timings::timeset().

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subroutine,public cp_dbcsr_interface::cp_dbcsr_sum_replicated ( TYPE(cp_dbcsr_type),intent(inout)  matrix,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 2202 of file cp_dbcsr_interface.f90.

References dbcsr_operations::dbcsr_sum_replicated(), and timings::timeset().

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), and se_core_matrix::build_se_core_matrix().

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