cp_dbcsr_operations Namespace Reference

DBCSR operations in CP2K. More...

Classes
interface	cp_dbcsr_multiply_local
interface	cp_dbcsr_allocate_matrix_set
interface	cp_dbcsr_deallocate_matrix_set
interface	cp_dbcsr_plus_fm_fm_t
Functions
subroutine, public	cp_dbcsr_copy_columns_hack (matrix_b, matrix_a, ncol, source_start, target_start, para_env, blacs_env, error)
	hack for dbcsr_copy_columns
subroutine, public	cp_dbcsr_dist2d_to_dist (dist2d, dist, error, mp_obj)
	Creates a DBCSR distribution from a distribution_2d.
subroutine, public	cp_dbcsr_alloc_block_from_nbl (matrix, sab_orb, error)
	allocate the blocks of a dbcsr based on the neighbor list
subroutine, public	cp_dbcsr_multiply_vec (matrix_a, matrix_b, a_row_beg, a_row_end, b_col, pkd, error)
	multiply a dbcsr with a column vector c (packed column) = A (dbscr) * B_b (dbcsr)
subroutine, public	cp_dbcsr_mult_pack_vec_local (matrix_a, pkd_b, a_row_beg, a_row_end, b_col, pkd_c, error)
	multiply a dbcsr with a packed vector as c (packed column) = A (dbscr) * b (packed column)
subroutine	cp_dbcsr_multiply_local_d (matrix_a, vec_b, vec_c, ncol, alpha, error)
	multiply a dbcsr with a replicated array c = alpha_scalar * A (dbscr) * b + c
subroutine	cp_dbcsr_multiply_local_s (matrix_a, vec_b, vec_c, ncol, alpha, error)
subroutine, public	cp_dbcsr_sm_fm_multiply (matrix, fm_in, fm_out, ncol, alpha, beta, error)
	multiply a dbcsr with a fm matrix
subroutine	match_col_sizes (sizes1, sizes2, full_num)
subroutine	cp_dbcsr_plus_fm_fm_t_native (sparse_matrix, matrix_v, matrix_g, ncol, alpha, error)
subroutine, public	cp_dbcsr_pack_vec (matrix, ivec, pkd_vec, what, error)
	pack a row or column of a dbcsr
subroutine, public	cp_dbcsr_unpack_vec (matrix, ivec, pkd_vec, what, do_sum, error)
	unpack a row or column of a dbcsr
subroutine, public	packed_vec_scale (alpha, block, pkd, nvec, ivec, vec_blk_size, side, error)
	Does one of the operations: left) pkd_ji = alpha * block_jj (block) * pkd_ji for j = 1,..., nvec right) pkd_ij = alpha * pkd_ij * block_jj (block) for j = 1,..., nvec.
subroutine, public	packed_vec_bif_tech (mat_v, mat_u, pkd_v_fac, pkd_u_fac, ivec, pkd_v, pkd_u, error)
	Does the operations: v(k,:) = v(k,:) - uAk(i,k)' * inv(d(i,i)) * v(i,:) / s u(k,:) = u(k,:) - v(i,k)' * inv(d(i,i)) * u(i,:) / s.
subroutine, public	packed_vec_build_u (pkd_u, pkd_v, k, n, s, vec_blk_size, error)
subroutine, public	packed_vec_bif_tech2 (mat_v, pkd_v_fac, ivec, pkd_v, error)
	Does the operations: v(k,:) = v(k,:) - uAk(i,k)' * inv(d(i,i)) * v(i,:) / s.
subroutine, public	packed_vec_ini (pkd_vec, n, error)
subroutine	packed_vec_alltoall (pkd_vec, source, scope, n, vec_blk_size, mp_obj, error)
subroutine, public	packed_vec_bcast (pkd_vec, source, scope, do_summation, n, vec_blk_size, mp_obj, error)
subroutine	packed_vec_reduce (pkd_vec, to, scope, vec_blk_size, n, mp_obj, error)
subroutine	packed_vec_add (pkd_vec_a, pkd_vec_b, vec_blk_size, n, do_summation, error)
subroutine, public	cp_dbcsr_copy_vec (matrix_a, matrix_b, what, ivec, error)
	copy a vector (row or column) from a matrix to another matrix
subroutine, public	cp_dbcsr_add_block_node (matrix, block_row, block_col, block, error)
	Emulation of sparse_matrix_types/add_block_node mapped to add_real_matrix_block.
INTEGER, public	cp_dbcsr_get_id_nr (matrix, error)
	returns the id of the given matrix (from cp_sm_get_id_nr)
subroutine, public	cp_dbcsr_deallocate_matrix (matrix, error)
	Deallocates a DBCSR matrix for compatibility with CP2K.
subroutine	allocate_dbcsr_matrix_set (matrix_set, nmatrix, error)
	Allocate and initialize a real matrix 1-dimensional set.
subroutine	allocate_dbcsr_matrix_set_2d (matrix_set, nmatrix, mmatrix, error)
	Allocate and initialize a real matrix 2-dimensional set.
subroutine	deallocate_dbcsr_matrix_set (matrix_set, error)
	Deallocate a real matrix set and release all of the member matrices.
subroutine	deallocate_dbcsr_matrix_set_2d (matrix_set, error)
	Deallocate a real matrix set and release all of the member matrices.
subroutine	cp_dbcsr_type_from_sm_symmetry (dbcsr_matrix_type, sm_symmetry)
	Maps sparse_matrix_type symmetry to DBCSR matrix type.
subroutine, public	cp_dbcsr_from_fm (matrix, fm, threshold, distribution, row_blk_size, col_blk_size, error)
	Converts a cp2k full matrix into a DBCSR matrix.
subroutine, public	copy_fm_to_dbcsr (fm, matrix, alpha, beta, keep_sparsity, error)
	Copy a BLACS matrix to a dbcsr matrix.
subroutine, public	copy_cfm_to_dbcsr (fm, matrix, keep_sparsity, error)
	Copy a BLACS matrix to a dbcsr matrix.
subroutine, public	copy_dbcsr_to_fm (matrix, fm, error)
	Copy a DBCSR matrix to a BLACS matrix.
subroutine, public	copy_dbcsr_to_cfm (matrix, fm, error)
	Copy a DBCSR matrix to a BLACS matrix.
Variables
CHARACTER(len=*), parameter, private	moduleN = 'cp_dbcsr_operations'
INTEGER, save, private	last_matrix_id = 0

---

Detailed Description

DBCSR operations in CP2K.

Author:

Urban Borstnik

Date:

2009-05-12

Version:

0.8

Modification history:

• Created 2009-05-12

---

Function Documentation

subroutine cp_dbcsr_operations::allocate_dbcsr_matrix_set	(	TYPE(cp_dbcsr_p_type),dimension(:),pointer	matrix_set,
		INTEGER,intent(in)	nmatrix,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Allocate and initialize a real matrix 1-dimensional set.

Parameters:

[in,out]	matrix_set	Set containing the DBCSR matrices
[in]	nmatrix	Size of set
[in,out]	error	cp2k error

History

2009-08-17 Adapted from sparse_matrix_type for DBCSR

Definition at line 1836 of file cp_dbcsr_operations.f90.

subroutine cp_dbcsr_operations::allocate_dbcsr_matrix_set_2d	(	TYPE(cp_dbcsr_p_type),dimension(:, :),pointer	matrix_set,
		INTEGER,intent(in)	nmatrix,
		INTEGER,intent(in)	mmatrix,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Allocate and initialize a real matrix 2-dimensional set.

Parameters:

[in,out]	matrix_set	Set containing the DBCSR matrix pointer type
[in]	nmatrix	Size of set
[in,out]	error	cp2k error

History

2009-08-17 Adapted from sparse_matrix_type for DBCSR

Definition at line 1866 of file cp_dbcsr_operations.f90.

subroutine,public cp_dbcsr_operations::copy_cfm_to_dbcsr	(	TYPE(cp_cfm_type),pointer	fm,
		TYPE(cp_dbcsr_type),intent(inout)	matrix,
		LOGICAL,intent(in),optional	keep_sparsity,
		TYPE(cp_error_type),intent(inout)	error
	)

Copy a BLACS matrix to a dbcsr matrix.

real_matrix=beta*real_matrix+alpha*fm beta defaults to 0, alpha to 1

Author:

VW

Date:

2010

History

2010 copied from copy_dbcsr_to_fm

Version:

2.0

Parameters:

[in]	fm	full matrix
[out]	matrix	DBCSR matrix
[in]	alpha	(optional) scaling of FM
[in]	beta	(optional) scaling of existing SM
[in]	keep_sparsity	(optional) retains the sparsity of the input matrix

Definition at line 2241 of file cp_dbcsr_operations.f90.

References dbcsr_work_operations::add_work_coordinate(), dbcsr_util::convert_sizes_to_offsets(), cp_dbcsr_interface::cp_dbcsr_complete_redistribute(), cp_dbcsr_interface::cp_dbcsr_distribution(), cp_dbcsr_interface::cp_dbcsr_finalize(), cp_dbcsr_interface::cp_dbcsr_get_info(), cp_dbcsr_interface::cp_dbcsr_get_matrix_type(), cp_dbcsr_interface::cp_dbcsr_init(), cp_dbcsr_interface::cp_dbcsr_release(), cp_dbcsr_interface::cp_dbcsr_work_create(), dbcsr_block_access::dbcsr_access_flush(), dbcsr_dist_operations::dbcsr_create_dist_block_cyclic(), dbcsr_methods::dbcsr_distribution_init(), dbcsr_methods::dbcsr_distribution_mp(), dbcsr_methods::dbcsr_distribution_release(), dbcsr_error_handling::dbcsr_error_set(), kinds::dp, and timings::timeset().

Referenced by cp_dbcsr_diag::cp_dbcsr_heevd().

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subroutine,public cp_dbcsr_operations::copy_dbcsr_to_cfm	(	TYPE(cp_dbcsr_type),intent(in)	matrix,
		TYPE(cp_cfm_type),pointer	fm,
		TYPE(cp_error_type),intent(inout)	error
	)

Copy a DBCSR matrix to a BLACS matrix.

Parameters:

[in]	matrix	DBCSR matrix
[out]	fm	full matrix

Definition at line 2539 of file cp_dbcsr_operations.f90.

References dbcsr_util::convert_sizes_to_offsets(), cp_dbcsr_interface::cp_dbcsr_complete_redistribute(), cp_dbcsr_interface::cp_dbcsr_distribution(), cp_dbcsr_interface::cp_dbcsr_get_data_size(), cp_dbcsr_interface::cp_dbcsr_get_data_type(), cp_dbcsr_interface::cp_dbcsr_get_info(), cp_dbcsr_interface::cp_dbcsr_init(), cp_dbcsr_interface::cp_dbcsr_iterator_blocks_left(), cp_dbcsr_interface::cp_dbcsr_iterator_start(), cp_dbcsr_interface::cp_dbcsr_iterator_stop(), cp_dbcsr_interface::cp_dbcsr_release(), dbcsr_block_access::dbcsr_access_flush(), dbcsr_dist_operations::dbcsr_create_dist_block_cyclic(), dbcsr_methods::dbcsr_distribution_init(), dbcsr_methods::dbcsr_distribution_local_cols(), dbcsr_methods::dbcsr_distribution_local_rows(), dbcsr_methods::dbcsr_distribution_mp(), dbcsr_methods::dbcsr_distribution_ncols(), dbcsr_methods::dbcsr_distribution_nlocal_cols(), dbcsr_methods::dbcsr_distribution_nlocal_rows(), dbcsr_methods::dbcsr_distribution_nrows(), dbcsr_methods::dbcsr_distribution_release(), dbcsr_error_handling::dbcsr_error_set(), and timings::timeset().

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subroutine,public cp_dbcsr_operations::copy_dbcsr_to_fm	(	TYPE(cp_dbcsr_type),intent(in)	matrix,
		TYPE(cp_fm_type),pointer	fm,
		TYPE(cp_error_type),intent(inout)	error
	)

Copy a DBCSR matrix to a BLACS matrix.

Parameters:

[in]	matrix	DBCSR matrix
[out]	fm	full matrix

Definition at line 2394 of file cp_dbcsr_operations.f90.

References dbcsr_util::convert_sizes_to_offsets(), cp_dbcsr_interface::cp_dbcsr_complete_redistribute(), cp_dbcsr_interface::cp_dbcsr_distribution(), cp_dbcsr_interface::cp_dbcsr_get_data_size(), cp_dbcsr_interface::cp_dbcsr_get_info(), cp_dbcsr_interface::cp_dbcsr_init(), cp_dbcsr_interface::cp_dbcsr_iterator_blocks_left(), cp_dbcsr_interface::cp_dbcsr_iterator_start(), cp_dbcsr_interface::cp_dbcsr_iterator_stop(), cp_dbcsr_interface::cp_dbcsr_release(), dbcsr_block_access::dbcsr_access_flush(), dbcsr_dist_operations::dbcsr_create_dist_block_cyclic(), dbcsr_methods::dbcsr_distribution_init(), dbcsr_methods::dbcsr_distribution_local_cols(), dbcsr_methods::dbcsr_distribution_local_rows(), dbcsr_methods::dbcsr_distribution_mp(), dbcsr_methods::dbcsr_distribution_ncols(), dbcsr_methods::dbcsr_distribution_nlocal_cols(), dbcsr_methods::dbcsr_distribution_nlocal_rows(), dbcsr_methods::dbcsr_distribution_nrows(), dbcsr_methods::dbcsr_distribution_release(), dbcsr_error_handling::dbcsr_error_set(), and timings::timeset().

Referenced by hfx_admm_utils::admm_density_matrix(), rt_propagation::apply_delta_pulse(), rt_propagation::apply_delta_pulse_periodic(), admm_methods::blockify_density_matrix(), admm_methods::calc_aux_mo_derivs_none(), rt_propagation_utils::calc_S_derivs(), rt_propagation_methods::calc_SinvH(), qs_initial_guess::calculate_first_density_matrix(), qs_pdos::calculate_projected_dos(), qs_ks_methods::calculate_w_matrix_ot(), qs_ks_methods::calculate_w_matrix_roks(), 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_copy_columns_hack(), cp_dbcsr_plus_fm_fm_t_native(), cp_dbcsr_sm_fm_multiply(), qs_scf_diagonalization::do_block_krylov_diag(), qs_scf_diagonalization::do_general_diag(), qs_scf_diagonalization::do_ot_diag(), qs_scf_diagonalization::do_roks_diag(), qs_scf_diagonalization::do_special_diag(), optbas_opt_utils::evaluate_fval(), admm_methods::fit_mo_coeffs_blocked(), admm_methods::fit_mo_coeffs_diag(), admm_methods::fit_mo_coeffs_no_diag(), admm_methods::fit_mo_coeffs_none(), qs_scf_block_davidson::generate_extended_space(), qs_scf_block_davidson::generate_extended_space_sparse(), rt_propagator_init::get_maxabs_eigval(), qs_gspace_mixing::gspace_density_mixing(), qs_scf::init_scf_loop(), qs_scf::init_scf_run(), population_analyses::lowdin_population_analysis(), qs_mo_methods::make_basis_sv_dbcsr(), rt_make_propagators::make_etrs_exp(), preconditioner::make_full_all(), preconditioner::make_full_all_ortho(), preconditioner::make_full_fact_cholesky(), preconditioner::make_full_inverse_cholesky(), preconditioner::make_full_kinetic(), preconditioner::make_full_s_inverse(), preconditioner::make_full_single(), preconditioner::make_full_single_inverse(), preconditioner::make_full_single_inverse_ortho(), preconditioner::make_full_single_ortho(), preconditioner::make_preconditioner(), 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::merge_mo_derivs_diag(), admm_methods::merge_mo_derivs_no_diag(), mp2_gpw::mp2_gpw_compute(), mp2::mp2_main(), mp2_ri_gpw::mp2_ri_gpw_compute_in(), qs_loc_methods::optimize_loc_pipek(), qs_ot_eigensolver::ot_eigensolver(), admm_methods::purify_density_matrix_cauchy(), admm_methods::purify_dm_cauchy_blocked(), hfx_admm_utils::pw_hfx(), qs_diis::qs_diis_b_step(), qs_efield_berry::qs_efield_mo_derivatives(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), qs_ks_apply_restraints::qs_ks_s2_restraint(), qs_scf_post_gpw::qs_scf_post_molopt(), rtp_admm_methods::rt_merge_ks_matrix_cauchy(), rtp_admm_methods::rt_merge_ks_matrix_none(), rtp_admm_methods::rtp_fit_mo_coeffs_none(), rtp_admm_methods::rtp_purify_dm_cauchy(), rt_propagation_methods::s_matrices_create(), qs_scf::scf_env_do_scf(), qs_ks_methods::sic_explicit_orbitals(), qs_mo_methods::subspace_eigenvalues_ks_fm(), qs_tddfpt_utils::tddfpt_env_init(), qs_mo_types::write_mo_set_to_restart(), and xas_methods::xas().

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subroutine,public cp_dbcsr_operations::copy_fm_to_dbcsr	(	TYPE(cp_fm_type),pointer	fm,
		TYPE(cp_dbcsr_type),intent(inout)	matrix,
		REAL(kind=dp),intent(in),optional	alpha,
		REAL(kind=dp),intent(in),optional	beta,
		LOGICAL,intent(in),optional	keep_sparsity,
		TYPE(cp_error_type),intent(inout)	error
	)

Copy a BLACS matrix to a dbcsr matrix.

real_matrix=beta*real_matrix+alpha*fm beta defaults to 0, alpha to 1

Author:

Urban Borstnik

Date:

2009-10-13

History

2009-10-13 rewritten based on copy_dbcsr_to_fm

Version:

2.0

Parameters:

[in]	fm	full matrix
[out]	matrix	DBCSR matrix
[in]	alpha	(optional) scaling of FM
[in]	beta	(optional) scaling of existing SM
[in]	keep_sparsity	(optional) retains the sparsity of the input matrix

Definition at line 2036 of file cp_dbcsr_operations.f90.

References dbcsr_work_operations::add_work_coordinate(), dbcsr_util::convert_sizes_to_offsets(), cp_dbcsr_interface::cp_dbcsr_complete_redistribute(), cp_dbcsr_interface::cp_dbcsr_distribution(), cp_dbcsr_interface::cp_dbcsr_finalize(), cp_dbcsr_interface::cp_dbcsr_get_data_type(), cp_dbcsr_interface::cp_dbcsr_get_info(), cp_dbcsr_interface::cp_dbcsr_get_matrix_type(), cp_dbcsr_interface::cp_dbcsr_init(), cp_dbcsr_interface::cp_dbcsr_release(), cp_dbcsr_interface::cp_dbcsr_work_create(), dbcsr_block_access::dbcsr_access_flush(), dbcsr_dist_operations::dbcsr_create_dist_block_cyclic(), dbcsr_methods::dbcsr_distribution_init(), dbcsr_methods::dbcsr_distribution_mp(), dbcsr_methods::dbcsr_distribution_release(), dbcsr_error_handling::dbcsr_error_set(), and timings::timeset().

Referenced by admm_utils::admm_correct_for_eigenvalues(), admm_utils::admm_uncorrect_for_eigenvalues(), cp_dbcsr_copy_columns_hack(), cp_dbcsr_from_fm(), cp_dbcsr_plus_fm_fm_t_native(), cp_dbcsr_sm_fm_multiply(), dft_plus_u::lowdin(), preconditioner::make_preconditioner(), preconditioner::make_sparse_inverse_bif(), and qs_ot_scf::ot_scf_init().

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subroutine,public cp_dbcsr_operations::cp_dbcsr_add_block_node	(	TYPE(cp_dbcsr_type),intent(inout)	matrix,
		INTEGER,intent(in)	block_row,
		INTEGER,intent(in)	block_col,
		REAL(KIND=dp),dimension(:, :),pointer	block,
		TYPE(cp_error_type),intent(inout)	error
	)

Emulation of sparse_matrix_types/add_block_node mapped to add_real_matrix_block.

It adds a block to the dbcsr matrix and returns a rank-2 pointer to the block. Currently it only and always uses the mutable data.

Parameters:

[in,out]	matrix	DBCSR matrix
[in]	row	the row
[in]	col	the column
[in]	block	the block to put
[in,out]	error	cp2k error

Definition at line 1717 of file cp_dbcsr_operations.f90.

References cp_dbcsr_interface::cp_dbcsr_distribution(), cp_dbcsr_interface::cp_dbcsr_get_stored_coordinates(), cp_dbcsr_interface::cp_dbcsr_work_create(), dbcsr_methods::dbcsr_distribution_mp(), dbcsr_methods::dbcsr_mp_mynode(), and dbcsr_methods::dbcsr_wm_use_mutable().

Referenced by qs_dftb_matrices::build_dftb_matrices(), qs_linres_current::calculate_jrho_resp(), qs_integrate_potential::integrate_v_rspace(), and scp_environment::scp_nddo_init().

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subroutine,public cp_dbcsr_operations::cp_dbcsr_alloc_block_from_nbl	(	TYPE(cp_dbcsr_type)	matrix,
		TYPE(neighbor_list_set_p_type),dimension(:),pointer	sab_orb,
		TYPE(cp_error_type),intent(inout)	error
	)

allocate the blocks of a dbcsr based on the neighbor list

Note:

Parameters:

matrix	the matrix
sab_orb	the corresponding neighbor list
error

History

11.2009 created vw

Author:

vw

Definition at line 265 of file cp_dbcsr_operations.f90.

References cp_dbcsr_interface::cp_dbcsr_finalize(), cp_dbcsr_interface::cp_dbcsr_get_matrix_type(), cp_dbcsr_interface::cp_dbcsr_reserve_blocks(), qs_neighbor_list_types::get_iterator_info(), and timings::timeset().

Referenced by qs_kinetic::build_kinetic_matrix(), qs_overlap::build_overlap_matrix(), qs_overlap::build_overlap_matrix_simple(), qs_linres_op::current_operators(), qs_linres_current_utils::current_response(), qs_linres_issc_utils::issc_env_init(), dm_ls_scf_qs::ls_scf_init_qs(), and qs_rho_methods::qs_rho_rebuild().

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subroutine,public cp_dbcsr_operations::cp_dbcsr_copy_columns_hack	(	TYPE(cp_dbcsr_type),intent(inout)	matrix_b,
		TYPE(cp_dbcsr_type),intent(in)	matrix_a,
		INTEGER,intent(in)	ncol,
		INTEGER,intent(in)	source_start,
		INTEGER,intent(in)	target_start,
		TYPE(cp_para_env_type),pointer	para_env,
		TYPE(cp_blacs_env_type),pointer	blacs_env,
		TYPE(cp_error_type),intent(inout)	error
	)

hack for dbcsr_copy_columns

Author:

vw

Definition at line 154 of file cp_dbcsr_operations.f90.

References copy_dbcsr_to_fm(), copy_fm_to_dbcsr(), cp_dbcsr_interface::cp_dbcsr_get_info(), cp_fm_types::cp_fm_create(), cp_fm_struct::cp_fm_struct_create(), and error.

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subroutine,public cp_dbcsr_operations::cp_dbcsr_copy_vec	(	TYPE(cp_dbcsr_type),intent(inout)	matrix_a,
		TYPE(cp_dbcsr_type),intent(in)	matrix_b,
		CHARACTER(LEN=*),intent(in)	what,
		INTEGER,intent(in)	ivec,
		TYPE(cp_error_type),intent(inout)	error
	)

copy a vector (row or column) from a matrix to another matrix

Parameters:

	inout]	matrix_b matrix
[in]	matrix_a	matrix
[in]	what	row or column
[in]	ivec	the column/row index

Definition at line 1660 of file cp_dbcsr_operations.f90.

References cp_dbcsr_interface::cp_dbcsr_finalize(), cp_dbcsr_interface::cp_dbcsr_iterator_blocks_left(), cp_dbcsr_interface::cp_dbcsr_iterator_start(), cp_dbcsr_interface::cp_dbcsr_iterator_stop(), and timings::timeset().

Referenced by preconditioner::make_sparse_inverse_bif().

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subroutine,public cp_dbcsr_operations::cp_dbcsr_deallocate_matrix	(	TYPE(cp_dbcsr_type),pointer	matrix,
		TYPE(cp_error_type),intent(inout)	error
	)

Deallocates a DBCSR matrix for compatibility with CP2K.

Parameters:

[in,out]	matrix	DBCSR matrix
[in,out]	error	cp2k error

Definition at line 1800 of file cp_dbcsr_operations.f90.

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

Referenced by qs_collocate_density::calculate_drho_elec(), qs_collocate_density::calculate_rho_elec(), deallocate_dbcsr_matrix_set(), deallocate_dbcsr_matrix_set_2d(), preconditioner_types::destroy_preconditioner(), qs_kpp1_env_types::kpp1_release(), preconditioner::make_diag_inner_precond(), preconditioner::make_sparse_diag(), preconditioner::make_sparse_diag_ortho(), preconditioner::make_sparse_inverse_bif(), preconditioner::make_sparse_kinetic(), qs_loc_types::qs_loc_env_destroy(), rt_propagation_types::rtp_history_release(), scp_environment_types::scp_env_release(), stm_images::th_stm_image(), and qs_wf_history_types::wfs_release().

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subroutine,public cp_dbcsr_operations::cp_dbcsr_dist2d_to_dist	(	TYPE(distribution_2d_type),intent(in),target	dist2d,
		TYPE(dbcsr_distribution_obj),intent(out)	dist,
		TYPE(cp_error_type),intent(inout)	error,
		TYPE(dbcsr_mp_obj),intent(in),optional	mp_obj
	)

Creates a DBCSR distribution from a distribution_2d.

Parameters:

[in]	dist2d	distribution_2d
[out]	dist	DBCSR distribution
[in,out]	error	cp2k error

History

move form dbcsr_operation 01.2010

Definition at line 207 of file cp_dbcsr_operations.f90.

References dbcsr_methods::dbcsr_distribution_new(), dbcsr_methods::dbcsr_mp_hold(), dbcsr_methods::dbcsr_mp_new(), dbcsr_methods::dbcsr_mp_release(), and distribution_2d_types::distribution_2d_get().

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subroutine,public cp_dbcsr_operations::cp_dbcsr_from_fm	(	TYPE(cp_dbcsr_type),intent(out)	matrix,
		TYPE(cp_fm_type),pointer	fm,
		REAL(KIND=dp),intent(in)	threshold,
		TYPE(dbcsr_distribution_obj)	distribution,
		TYPE(array_i1d_obj),intent(in)	row_blk_size,
		TYPE(array_i1d_obj),intent(in)	col_blk_size,
		TYPE(cp_error_type),intent(inout)	error
	)

Converts a cp2k full matrix into a DBCSR matrix.

Parameters:

[out]	matrix	the created BCSR matrix
[in]	fm	the cpk full matrix
[in]	threshold	the threshold for determining sparsity
[in]	row_blk_sizes	sizes of row blocks
[in]	col_blk_sizes	sizes of column blocks
[in]	distribution	the distribution to use for the new matrix
[in,out]	error	cp2k error

Definition at line 1992 of file cp_dbcsr_operations.f90.

References copy_fm_to_dbcsr(), cp_dbcsr_interface::cp_dbcsr_verify_matrix(), error, and timings::timeset().

Referenced by preconditioner::apply_sparse_single().

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INTEGER,public cp_dbcsr_operations::cp_dbcsr_get_id_nr	(	TYPE(cp_dbcsr_type),pointer	matrix,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the id of the given matrix (from cp_sm_get_id_nr)

Parameters:

matrix	the matrix you want info about
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 1775 of file cp_dbcsr_operations.f90.

subroutine,public cp_dbcsr_operations::cp_dbcsr_mult_pack_vec_local	(	TYPE(cp_dbcsr_type),intent(in)	matrix_a,
		REAL(dp),dimension(:),intent(in)	pkd_b,
		INTEGER,intent(in)	a_row_beg,
		INTEGER,intent(in)	a_row_end,
		INTEGER,intent(in)	b_col,
		REAL(dp),dimension(:),intent(inout)	pkd_c,
		TYPE(cp_error_type),intent(inout)	error
	)

multiply a dbcsr with a packed vector as c (packed column) = A (dbscr) * b (packed column)

Parameters:

[in]	matrix	DBCSR matrix
[in]	pkd_b	packed vector b
[in]	b_col	the column of the packed b (this should be changed in b_col_size)
[out]	pkd_c	packed vector c

Definition at line 421 of file cp_dbcsr_operations.f90.

References cp_dbcsr_interface::cp_dbcsr_iterator_blocks_left(), cp_dbcsr_interface::cp_dbcsr_iterator_start(), cp_dbcsr_interface::cp_dbcsr_iterator_stop(), cp_dbcsr_interface::cp_dbcsr_nblkrows_total(), packed_vec_ini(), and timings::timeset().

Referenced by cp_dbcsr_multiply_vec().

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subroutine cp_dbcsr_operations::cp_dbcsr_multiply_local_d	(	TYPE(cp_dbcsr_type),intent(in)	matrix_a,
		REAL(dp),dimension(:, :),intent(in)	vec_b,
		REAL(dp),dimension(:, :),intent(inout)	vec_c,
		INTEGER,intent(in),optional	ncol,
		REAL(dp),intent(in),optional	alpha,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

multiply a dbcsr with a replicated array c = alpha_scalar * A (dbscr) * b + c

Parameters:

[in]	matrix	DBCSR matrix
[in]	vec_b	vectors b
	inout]	vec_c vectors c
[in]	ncol	nbr of columns
[in]	alpha	alpha

Definition at line 493 of file cp_dbcsr_operations.f90.

References cp_dbcsr_interface::cp_dbcsr_get_matrix_type(), cp_dbcsr_interface::cp_dbcsr_iterator_blocks_left(), cp_dbcsr_interface::cp_dbcsr_iterator_start(), cp_dbcsr_interface::cp_dbcsr_iterator_stop(), and timings::timeset().

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subroutine cp_dbcsr_operations::cp_dbcsr_multiply_local_s	(	TYPE(cp_dbcsr_type),intent(in)	matrix_a,
		REAL,dimension(:, :),intent(in)	vec_b,
		REAL,dimension(:, :),intent(inout)	vec_c,
		INTEGER,intent(in),optional	ncol,
		REAL,intent(in),optional	alpha,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 552 of file cp_dbcsr_operations.f90.

References cp_dbcsr_interface::cp_dbcsr_get_matrix_type(), cp_dbcsr_interface::cp_dbcsr_iterator_blocks_left(), cp_dbcsr_interface::cp_dbcsr_iterator_start(), cp_dbcsr_interface::cp_dbcsr_iterator_stop(), and timings::timeset().

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subroutine,public cp_dbcsr_operations::cp_dbcsr_multiply_vec	(	TYPE(cp_dbcsr_type),intent(in)	matrix_a,
		TYPE(cp_dbcsr_type),intent(in)	matrix_b,
		INTEGER,intent(in)	a_row_beg,
		INTEGER,intent(in)	a_row_end,
		INTEGER,intent(in)	b_col,
		REAL(dp),dimension(:),pointer	pkd,
		TYPE(cp_error_type),intent(inout)	error
	)

multiply a dbcsr with a column vector c (packed column) = A (dbscr) * B_b (dbcsr)

Parameters:

[in]	matrix_a	DBCSR matrix
[in]	matrix_b	DBCSR matrix
[in]	b_col	the column of the matrix B
[out]	pkd	the result in a packed format

Definition at line 358 of file cp_dbcsr_operations.f90.

References cp_dbcsr_interface::cp_dbcsr_distribution(), cp_dbcsr_interface::cp_dbcsr_get_stored_coordinates(), cp_dbcsr_mult_pack_vec_local(), cp_dbcsr_interface::cp_dbcsr_nblkcols_total(), cp_dbcsr_pack_vec(), dbcsr_methods::dbcsr_distribution_mp(), dbcsr_methods::dbcsr_mp_get_coordinates(), packed_vec_alltoall(), and timings::timeset().

Referenced by preconditioner::make_sparse_inverse_bif().

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subroutine,public cp_dbcsr_operations::cp_dbcsr_pack_vec	(	TYPE(cp_dbcsr_type),intent(in)	matrix,
		INTEGER,intent(in)	ivec,
		REAL(dp),dimension(:),intent(inout)	pkd_vec,
		CHARACTER(LEN=*),intent(in)	what,
		TYPE(cp_error_type),intent(inout)	error
	)

pack a row or column of a dbcsr

Parameters:

[in]	matrix	DBCSR matrix
[in]	ivec	the vector to pack
[out]	pkd_vec	packed vector
[in]	what	what to pack (row or column)

Definition at line 890 of file cp_dbcsr_operations.f90.

References cp_dbcsr_interface::cp_dbcsr_iterator_blocks_left(), cp_dbcsr_interface::cp_dbcsr_iterator_start(), cp_dbcsr_interface::cp_dbcsr_iterator_stop(), cp_dbcsr_interface::cp_dbcsr_nblkrows_total(), and timings::timeset().

Referenced by cp_dbcsr_multiply_vec(), and preconditioner::make_sparse_inverse_bif().

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subroutine cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t_native	(	TYPE(cp_dbcsr_type),intent(inout)	sparse_matrix,
		TYPE(cp_fm_type),pointer	matrix_v,
		TYPE(cp_fm_type),optional,pointer	matrix_g,
		INTEGER,intent(in)	ncol,
		REAL(KIND=dp),intent(in),optional	alpha,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 740 of file cp_dbcsr_operations.f90.

References copy_dbcsr_to_fm(), copy_fm_to_dbcsr(), cp_dbcsr_interface::cp_dbcsr_copy(), cp_dbcsr_interface::cp_dbcsr_distribution(), cp_dbcsr_interface::cp_dbcsr_get_data_type(), cp_dbcsr_interface::cp_dbcsr_get_matrix_type(), cp_dbcsr_interface::cp_dbcsr_init(), cp_dbcsr_interface::cp_dbcsr_norm(), cp_dbcsr_interface::cp_dbcsr_release(), cp_dbcsr_interface::cp_dbcsr_valid_index(), cp_dbcsr_interface::cp_dbcsr_verify_matrix(), cp_fm_types::cp_fm_create(), cp_fm_basic_linalg::cp_fm_gemm(), cp_fm_struct::cp_fm_struct_create(), dbcsr_dist_operations::create_bl_distribution(), dbcsr_methods::dbcsr_distribution_mp(), dbcsr_methods::dbcsr_distribution_new(), dbcsr_methods::dbcsr_distribution_release(), dbcsr_methods::dbcsr_distribution_row_dist(), dbcsr_methods::dbcsr_mp_npcols(), error, and timings::timeset().

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subroutine,public cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply	(	TYPE(cp_dbcsr_type),intent(in)	matrix,
		TYPE(cp_fm_type),pointer	fm_in,
		TYPE(cp_fm_type),pointer	fm_out,
		INTEGER,intent(in)	ncol,
		REAL(dp),intent(in),optional	alpha,
		REAL(dp),intent(in),optional	beta,
		TYPE(cp_error_type),intent(inout)	error
	)

multiply a dbcsr with a fm matrix

Parameters:

[in]	matrix	DBCSR matrix
	]	fm_in, fm_out fm matrices
[in]	ncol	nbr of columns
[in]	alpha	alpha
[in]	beta	beta

Definition at line 621 of file cp_dbcsr_operations.f90.

References copy_dbcsr_to_fm(), copy_fm_to_dbcsr(), cp_dbcsr_interface::cp_dbcsr_distribution(), cp_dbcsr_interface::cp_dbcsr_init(), cp_dbcsr_interface::cp_dbcsr_release(), dbcsr_dist_operations::dbcsr_create_dist_r_unrot(), dbcsr_methods::dbcsr_distribution_col_dist(), dbcsr_methods::dbcsr_distribution_mp(), dbcsr_methods::dbcsr_distribution_new(), dbcsr_methods::dbcsr_distribution_release(), dbcsr_methods::dbcsr_distribution_row_dist(), match_col_sizes(), and timings::timeset().

Referenced by preconditioner::apply_solve_lin_system_fm(), preconditioner::apply_sparse_diag(), s_square_methods::compute_s_square(), molecular_states::construct_molecular_states(), wannier_states::construct_wannier_states(), xas_restart::find_excited_core_orbital(), preconditioner::make_full_all(), preconditioner::make_full_all_ortho(), preconditioner::make_full_single_inverse(), preconditioner::make_full_single_inverse_ortho(), qs_conductivity::optical_conductivity(), qs_loc_utils::rotate_state_to_ref(), rt_propagation_output::rt_calculate_orthonormality(), and rt_propagation_output::rt_convergence().

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subroutine cp_dbcsr_operations::cp_dbcsr_type_from_sm_symmetry	(	CHARACTER,intent(out)	dbcsr_matrix_type,
		CHARACTER(LEN=*),intent(in)	sm_symmetry
	)		[private]

Maps sparse_matrix_type symmetry to DBCSR matrix type.

Parameters:

[out]	dbcsr_matrix_type	matrix_type of the DBCSR matrix
[in]	sm_symmetry	sparse_matrix_symmetry

Definition at line 1958 of file cp_dbcsr_operations.f90.

subroutine,public cp_dbcsr_operations::cp_dbcsr_unpack_vec	(	TYPE(cp_dbcsr_type),intent(inout)	matrix,
		INTEGER,intent(in)	ivec,
		REAL(dp),dimension(:),intent(in)	pkd_vec,
		CHARACTER(LEN=*),intent(in)	what,
		LOGICAL,intent(in),optional	do_sum,
		TYPE(cp_error_type),intent(inout)	error
	)

unpack a row or column of a dbcsr

Parameters:

	inout]	matrix DBCSR matrix
[in]	ivec	the vector to pack
[in]	pkd_vec	packed vector
[in]	what	what to unpack (row or column)

Definition at line 978 of file cp_dbcsr_operations.f90.

References cp_dbcsr_interface::cp_dbcsr_distribution(), cp_dbcsr_interface::cp_dbcsr_finalize(), cp_dbcsr_interface::cp_dbcsr_get_stored_coordinates(), cp_dbcsr_interface::cp_dbcsr_nblkcols_total(), cp_dbcsr_interface::cp_dbcsr_nblkrows_total(), dbcsr_methods::dbcsr_distribution_mp(), dbcsr_methods::dbcsr_mp_mynode(), and timings::timeset().

Referenced by preconditioner::make_sparse_inverse_bif().

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subroutine cp_dbcsr_operations::deallocate_dbcsr_matrix_set	(	TYPE(cp_dbcsr_p_type),dimension(:),pointer	matrix_set,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Deallocate a real matrix set and release all of the member matrices.

Parameters:

[in,out]	matrix_set	Set containing the DBCSR matrix pointer type
[in,out]	error	cp2k error

History

2009-08-17 Adapted from sparse_matrix_type for DBCSR

Definition at line 1898 of file cp_dbcsr_operations.f90.

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

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subroutine cp_dbcsr_operations::deallocate_dbcsr_matrix_set_2d	(	TYPE(cp_dbcsr_p_type),dimension(:, :),pointer	matrix_set,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Deallocate a real matrix set and release all of the member matrices.

Parameters:

[in,out]	matrix_set	Set containing the DBCSR matrix pointer type
[in,out]	error	cp2k error

History

2009-08-17 Adapted from sparse_matrix_type for DBCSR

Definition at line 1930 of file cp_dbcsr_operations.f90.

References cp_dbcsr_deallocate_matrix().

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subroutine cp_dbcsr_operations::match_col_sizes	(	INTEGER,dimension(:),intent(inout)	sizes1,
		INTEGER,dimension(:),intent(in)	sizes2,
		INTEGER,intent(in)	full_num
	)		[private]

Definition at line 710 of file cp_dbcsr_operations.f90.

Referenced by cp_dbcsr_sm_fm_multiply().

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subroutine cp_dbcsr_operations::packed_vec_add	(	REAL(dp),dimension(:),intent(inout)	pkd_vec_a,
		REAL(dp),dimension(:),intent(in)	pkd_vec_b,
		INTEGER,dimension(:),intent(in)	vec_blk_size,
		INTEGER,intent(in)	n,
		LOGICAL,intent(in),optional	do_summation,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 1592 of file cp_dbcsr_operations.f90.

References timings::timeset().

Referenced by packed_vec_alltoall(), packed_vec_bcast(), and packed_vec_reduce().

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subroutine cp_dbcsr_operations::packed_vec_alltoall	(	REAL(dp),dimension(:),pointer	pkd_vec,
		INTEGER,intent(in)	source,
		CHARACTER(LEN=*),intent(in)	scope,
		INTEGER,intent(in)	n,
		INTEGER,dimension(:),intent(in)	vec_blk_size,
		TYPE(dbcsr_mp_obj)	mp_obj,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 1333 of file cp_dbcsr_operations.f90.

References dbcsr_methods::dbcsr_mp_group(), dbcsr_methods::dbcsr_mp_mynode(), dbcsr_methods::dbcsr_mp_mypcol(), dbcsr_methods::dbcsr_mp_myprow(), dbcsr_methods::dbcsr_mp_npcols(), dbcsr_methods::dbcsr_mp_nprows(), dbcsr_methods::dbcsr_mp_numnodes(), dbcsr_methods::dbcsr_mp_pgrid(), packed_vec_add(), and timings::timeset().

Referenced by cp_dbcsr_multiply_vec().

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subroutine,public cp_dbcsr_operations::packed_vec_bcast	(	REAL(dp),dimension(:),pointer	pkd_vec,
		INTEGER,intent(in)	source,
		CHARACTER(LEN=*),intent(in)	scope,
		LOGICAL,intent(in)	do_summation,
		INTEGER,intent(in)	n,
		INTEGER,dimension(:),intent(in)	vec_blk_size,
		TYPE(dbcsr_mp_obj)	mp_obj,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1421 of file cp_dbcsr_operations.f90.

References dbcsr_methods::dbcsr_mp_group(), dbcsr_methods::dbcsr_mp_mynode(), dbcsr_methods::dbcsr_mp_mypcol(), dbcsr_methods::dbcsr_mp_myprow(), dbcsr_methods::dbcsr_mp_npcols(), dbcsr_methods::dbcsr_mp_nprows(), dbcsr_methods::dbcsr_mp_numnodes(), dbcsr_methods::dbcsr_mp_pgrid(), packed_vec_add(), and timings::timeset().

Referenced by preconditioner::make_sparse_inverse_bif().

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subroutine,public cp_dbcsr_operations::packed_vec_bif_tech	(	TYPE(cp_dbcsr_type),intent(inout)	mat_v,
		TYPE(cp_dbcsr_type),intent(inout)	mat_u,
		REAL(dp),dimension(:),intent(in)	pkd_v_fac,
		REAL(dp),dimension(:),intent(in)	pkd_u_fac,
		INTEGER,intent(in)	ivec,
		REAL(dp),dimension(:),intent(inout)	pkd_v,
		REAL(dp),dimension(:),intent(inout)	pkd_u,
		TYPE(cp_error_type),intent(inout)	error
	)

Does the operations: v(k,:) = v(k,:) - uAk(i,k)' * inv(d(i,i)) * v(i,:) / s u(k,:) = u(k,:) - v(i,k)' * inv(d(i,i)) * u(i,:) / s.

Definition at line 1121 of file cp_dbcsr_operations.f90.

References cp_dbcsr_interface::cp_dbcsr_nblkrows_total(), and timings::timeset().

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subroutine,public cp_dbcsr_operations::packed_vec_bif_tech2	(	TYPE(cp_dbcsr_type),intent(inout)	mat_v,
		REAL(dp),dimension(:),intent(in)	pkd_v_fac,
		INTEGER,intent(in)	ivec,
		REAL(dp),dimension(:),intent(inout)	pkd_v,
		TYPE(cp_error_type),intent(inout)	error
	)

Does the operations: v(k,:) = v(k,:) - uAk(i,k)' * inv(d(i,i)) * v(i,:) / s.

Definition at line 1259 of file cp_dbcsr_operations.f90.

References cp_dbcsr_interface::cp_dbcsr_iterator_blocks_left(), cp_dbcsr_interface::cp_dbcsr_iterator_start(), cp_dbcsr_interface::cp_dbcsr_iterator_stop(), cp_dbcsr_interface::cp_dbcsr_nblkrows_total(), packed_vec_ini(), and timings::timeset().

Referenced by preconditioner::make_sparse_inverse_bif().

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subroutine,public cp_dbcsr_operations::packed_vec_build_u	(	REAL(dp),dimension(:),intent(out)	pkd_u,
		REAL(dp),dimension(:),intent(in)	pkd_v,
		INTEGER,intent(in)	k,
		INTEGER,intent(in)	n,
		REAL(dp),intent(in)	s,
		INTEGER,dimension(:),intent(in)	vec_blk_size,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1217 of file cp_dbcsr_operations.f90.

Referenced by preconditioner::make_sparse_inverse_bif().

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subroutine,public cp_dbcsr_operations::packed_vec_ini	(	REAL(dp),dimension(:),intent(out)	pkd_vec,
		INTEGER,intent(in)	n,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1324 of file cp_dbcsr_operations.f90.

Referenced by cp_dbcsr_mult_pack_vec_local(), preconditioner::make_sparse_inverse_bif(), and packed_vec_bif_tech2().

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subroutine cp_dbcsr_operations::packed_vec_reduce	(	REAL(dp),dimension(:),intent(inout)	pkd_vec,
		INTEGER,intent(in)	to,
		CHARACTER(LEN=*),intent(in)	scope,
		INTEGER,dimension(:),intent(in)	vec_blk_size,
		INTEGER,intent(in)	n,
		TYPE(dbcsr_mp_obj)	mp_obj,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 1515 of file cp_dbcsr_operations.f90.

References dbcsr_methods::dbcsr_mp_group(), dbcsr_methods::dbcsr_mp_mynode(), dbcsr_methods::dbcsr_mp_mypcol(), dbcsr_methods::dbcsr_mp_myprow(), dbcsr_methods::dbcsr_mp_npcols(), dbcsr_methods::dbcsr_mp_nprows(), dbcsr_methods::dbcsr_mp_numnodes(), dbcsr_methods::dbcsr_mp_pgrid(), packed_vec_add(), and timings::timeset().

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subroutine,public cp_dbcsr_operations::packed_vec_scale	(	REAL(dp),intent(in)	alpha,
		REAL(dp),dimension(:),intent(in)	block,
		REAL(dp),dimension(:),intent(inout)	pkd,
		INTEGER,intent(in)	nvec,
		INTEGER,intent(in)	ivec,
		INTEGER,dimension(:),intent(in)	vec_blk_size,
		CHARACTER(LEN=*),intent(in)	side,
		TYPE(cp_error_type),intent(inout)	error
	)

Does one of the operations: left) pkd_ji = alpha * block_jj (block) * pkd_ji for j = 1,..., nvec right) pkd_ij = alpha * pkd_ij * block_jj (block) for j = 1,..., nvec.

Definition at line 1062 of file cp_dbcsr_operations.f90.

Referenced by preconditioner::make_sparse_inverse_bif().

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---

Variable Documentation

INTEGER,save,private cp_dbcsr_operations::last_matrix_id = 0

Definition at line 146 of file cp_dbcsr_operations.f90.

CHARACTER(len=*),parameter,private cp_dbcsr_operations::moduleN = 'cp_dbcsr_operations'

Definition at line 102 of file cp_dbcsr_operations.f90.