cp_dbcsr_output Namespace Reference

DBCSR output in CP2K. More...

Functions
subroutine, public	write_fm_with_basis_info (blacs_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, output_unit, error)
	Print a spherical matrix of blacs type.
subroutine, public	cp_dbcsr_write_sparse_matrix (sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, error)
subroutine	copy_repl_dbcsr_to_repl_fm (sparse_matrix, fm, error)
subroutine	write_matrix_sym (matrix, matrix_name, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, output_unit, error)
	this should be precomputed somewhere else
subroutine	write_matrix_gen (matrix, matrix_name, before, after, para_env, first_row, last_row, first_col, last_col, output_unit, error)
	Write a matrix not necessarily symmetric (no index with atomic labels)
subroutine, public	cp_dbcsr_write_matrix_dist (matrix, output_unit, para_env, error)
	Print the distribution of a sparse matrix.
Variables
CHARACTER(len=*), parameter, private	moduleN = 'cp_dbcsr_output'

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Detailed Description

DBCSR output in CP2K.

Author:

VW

Date:

2009-09-09

Version:

0.1

Modification history:

• Created 2009-09-09

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Function Documentation

subroutine cp_dbcsr_output::copy_repl_dbcsr_to_repl_fm	(	TYPE(cp_dbcsr_type)	sparse_matrix,
		REAL(KIND=dp),dimension(:, :),pointer	fm,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 242 of file cp_dbcsr_output.f90.

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

Referenced by cp_dbcsr_write_sparse_matrix().

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subroutine,public cp_dbcsr_output::cp_dbcsr_write_matrix_dist	(	TYPE(cp_dbcsr_type)	matrix,
		INTEGER,intent(in)	output_unit,
		TYPE(cp_para_env_type),pointer	para_env,
		TYPE(cp_error_type),intent(inout)	error
	)

Print the distribution of a sparse matrix.

History

Creation (25.06.2003,MK)

Definition at line 535 of file cp_dbcsr_output.f90.

References cp_dbcsr_interface::cp_dbcsr_get_data_size(), cp_dbcsr_interface::cp_dbcsr_get_info(), cp_dbcsr_interface::cp_dbcsr_get_num_blocks(), CPPostcondition, dbcsr_types::dbcsr_type_antisymmetric, and timings::timeset().

Referenced by qs_core_hamiltonian::dump_info_core_hamiltonian().

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subroutine,public cp_dbcsr_output::cp_dbcsr_write_sparse_matrix	(	TYPE(cp_dbcsr_type)	sparse_matrix,
		INTEGER,intent(in)	before,
		INTEGER,intent(in)	after,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_para_env_type),pointer	para_env,
		INTEGER,intent(in),optional	first_row,
		INTEGER,intent(in),optional	last_row,
		INTEGER,intent(in),optional	first_col,
		INTEGER,intent(in),optional	last_col,
		REAL(dp),intent(in),optional	scale,
		INTEGER,intent(in)	output_unit,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 146 of file cp_dbcsr_output.f90.

References copy_repl_dbcsr_to_repl_fm(), cp_dbcsr_interface::cp_dbcsr_get_matrix_type(), cp_dbcsr_interface::cp_dbcsr_name(), CPPostcondition, dbcsr_types::dbcsr_type_antisymmetric, error, qs_environment_types::get_qs_env(), termination::stop_program(), mathlib::symmetrize_matrix(), write_matrix_gen(), and write_matrix_sym().

Referenced by qs_dftb_matrices::build_dftb_matrices(), qs_elec_field::build_efg_matrix(), qs_fermi_contact::build_fermi_contact_matrix(), qs_spin_orbit::build_pso_matrix(), se_core_matrix::build_se_core_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), admm_methods::calc_mixed_overlap_force(), dft_plus_u::lowdin(), population_analyses::mulliken_population_analysis(), qs_force::qs_forces(), qs_scf::qs_scf_loop_print(), qs_scf_post_se::write_available_results(), and qs_scf_post_gpw::write_mo_free_results().

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subroutine,public cp_dbcsr_output::write_fm_with_basis_info	(	TYPE(cp_fm_type),pointer	blacs_matrix,
		INTEGER,intent(in)	before,
		INTEGER,intent(in)	after,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_para_env_type),pointer	para_env,
		INTEGER,intent(in),optional	first_row,
		INTEGER,intent(in),optional	last_row,
		INTEGER,intent(in),optional	first_col,
		INTEGER,intent(in),optional	last_col,
		INTEGER,intent(in)	output_unit,
		TYPE(cp_error_type),intent(inout)	error
	)

Print a spherical matrix of blacs type.

Author:

Creation (12.06.2001,MK) Allow for printing of a sub-matrix (01.07.2003,MK)

Definition at line 73 of file cp_dbcsr_output.f90.

References cp_fm_types::cp_fm_get_info(), CPPostcondition, error, qs_environment_types::get_qs_env(), and write_matrix_sym().

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subroutine cp_dbcsr_output::write_matrix_gen	(	REAL(KIND=dp),dimension(:, :),pointer	matrix,
		CHARACTER(LEN=*),intent(in)	matrix_name,
		INTEGER,intent(in)	before,
		INTEGER,intent(in)	after,
		TYPE(cp_para_env_type),pointer	para_env,
		INTEGER,intent(in)	first_row,
		INTEGER,intent(in)	last_row,
		INTEGER,intent(in)	first_col,
		INTEGER,intent(in)	last_col,
		INTEGER,intent(in)	output_unit,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Write a matrix not necessarily symmetric (no index with atomic labels)

Author:

Teodoro Laino [tlaino] - 10.2007 - University of Zurich

Definition at line 457 of file cp_dbcsr_output.f90.

References error, and machine::m_flush().

Referenced by cp_dbcsr_write_sparse_matrix().

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subroutine cp_dbcsr_output::write_matrix_sym	(	REAL(KIND=dp),dimension(:, :),pointer	matrix,
		CHARACTER(LEN=*),intent(in)	matrix_name,
		INTEGER,intent(in)	before,
		INTEGER,intent(in)	after,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_para_env_type),pointer	para_env,
		INTEGER,intent(in)	first_row,
		INTEGER,intent(in)	last_row,
		INTEGER,intent(in)	first_col,
		INTEGER,intent(in)	last_col,
		INTEGER,intent(in)	output_unit,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

this should be precomputed somewhere else

Write a matrix or a sub-matrix to the output unit (symmetric)

Author:

Creation (01.07.2003,MK)

Definition at line 316 of file cp_dbcsr_output.f90.

References CPPostcondition, error, basis_set_types::get_gto_basis_set(), particle_types::get_particle_set(), qs_environment_types::get_qs_env(), machine::m_flush(), and orbital_pointers::nso.

Referenced by cp_dbcsr_write_sparse_matrix(), and write_fm_with_basis_info().

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Variable Documentation

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

Definition at line 57 of file cp_dbcsr_output.f90.