Define the data structure for the particle information. More...

Classes
struct	particle_type
Functions
subroutine, public	allocate_particle_set (particle_set, nparticle, error)
	Allocate a particle set.
subroutine, public	deallocate_particle_set (particle_set, error)
	Deallocate a particle set.
subroutine, public	get_particle_set (particle_set, first_sgf, last_sgf, nsgf, basis_set_id, basis, error)
	Get the components of a particle set.
subroutine, public	write_particle_coordinates (particle_set, iunit, output_format, content, title, cell, array, unit_conv, charge_occup, charge_beta, charge_extended, error)
	Should be able to write a few formats e.g. xmol, and some binary format (dcd) some format can be used for x,v,f.
subroutine, public	write_fist_particle_coordinates (particle_set, subsys_section, charges, error)
	Write the atomic coordinates to the output unit.
subroutine, public	write_qs_particle_coordinates (particle_set, subsys_section, label, error)
	Write the atomic coordinates to the output unit.
subroutine, public	write_particle_distances (particle_set, cell, subsys_section, error)
	Write the matrix of the particle distances to the output unit.
subroutine, public	write_particle_matrix (matrix, particle_set, iw, el_per_part, Ilist, error)
subroutine, public	write_structure_data (particle_set, cell, input_section, error)
	Write structure data requested by a separate structure data input section to the output unit. input_section can be either motion_section or subsys_section.
subroutine, public	update_particle_set (particle_set, int_group, pos, vel, for, add, error)
REAL(KIND=dp), dimension(3), public	get_particle_pos_or_vel (iatom, particle_set, vector)
	Return the atomic position or velocity of atom iatom in x from a packed vector even if core-shell particles are present.
subroutine, public	update_particle_pos_or_vel (iatom, particle_set, x, vector)
	Update the atomic position or velocity by x and return the updated atomic position or velocity in x even if core-shell particles are present.
Variables
CHARACTER(len=*), parameter, private	moduleN = 'particle_types'

Detailed Description

Define the data structure for the particle information.

History

Atomic kind added in particle_type (MK,08.01.2002)
Functionality for particle_type added (MK,14.01.2002)
Allow for general coordinate input (MK,13.09.2003)
Molecule concept introduced (MK,26.09.2003)
Last atom information added (jgh,23.05.2004)
particle_type cleaned (MK,03.02.2005)

Author:: CJM, MK

Function Documentation

subroutine,public particle_types::allocate_particle_set	(	TYPE(particle_type),dimension(:),pointer	particle_set,
		INTEGER,intent(in)	nparticle,
		TYPE(cp_error_type),intent(inout)	error
	)

Allocate a particle set.

Author:: MK

Date:: 14.01.2002

Version:: 1.0

Definition at line 106 of file particle_types.f90.

References CPPostcondition, and deallocate_particle_set().

Referenced by qmmm_types::create_add_set_type(), force_fields_all::force_field_pack_shell(), qs_loc_methods::print_wannier_traj(), topology_coordinate_util::topology_coordinate_pack(), and topology_generate_util::topology_generate_bond().

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subroutine,public particle_types::deallocate_particle_set	(	TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(cp_error_type),intent(inout)	error
	)

Deallocate a particle set.

Author:: MK

Date:: 14.01.2002

Version:: 1.0

Definition at line 143 of file particle_types.f90.

References CPPostcondition, and termination::stop_program().

Referenced by allocate_particle_set(), and particle_list_types::particle_list_release().

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REAL(KIND=dp),dimension(3),public particle_types::get_particle_pos_or_vel	(	INTEGER,intent(in)	iatom,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		REAL(KIND=dp),dimension(:),intent(in)	vector
	)

Return the atomic position or velocity of atom iatom in x from a packed vector even if core-shell particles are present.

Author:: Matthias Krack

Date:: 25.11.2010

Version:: 1.0

Definition at line 1120 of file particle_types.f90.

Referenced by neb_io::dump_replica_coordinates(), neb_md_utils::get_temperatures(), neb_md_utils::neb_initialize_velocity(), input_cp2k_restarts::section_neb_coord_val_set(), and write_particle_coordinates().

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subroutine,public particle_types::get_particle_set	(	TYPE(particle_type),dimension(:),pointer	particle_set,
		INTEGER,dimension(:),intent(inout),optional	first_sgf,
		INTEGER,dimension(:),intent(inout),optional	last_sgf,
		INTEGER,dimension(:),intent(inout),optional	nsgf,
		INTEGER,intent(in),optional	basis_set_id,
		TYPE(gto_basis_set_p_type),dimension(:),optional,pointer	basis,
		TYPE(cp_error_type),intent(inout)	error
	)

Get the components of a particle set.

Author:: MK

Date:: 14.01.2002

History

particle type cleaned (13.10.2003,MK)
refactoring and add besis set option (17.08.2010,jhu)

Version:: 1.0

Definition at line 175 of file particle_types.f90.

References error, and basis_set_types::get_gto_basis_set().

Referenced by qs_kinetic::build_kinetic_matrix(), qs_overlap::build_overlap_matrix(), qs_overlap::build_overlap_matrix_simple(), rt_propagation_utils::calc_c_mat_force(), rt_propagation_utils::calc_S_derivs(), qs_initial_guess::calculate_first_density_matrix(), qs_initial_guess::calculate_mopac_dm(), xas_methods::cls_assign_core_states(), xas_tp_scf::cls_prepare_states(), 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_env_init(), qs_linres_op::current_operators(), qs_linres_current_utils::current_response(), qs_linres_issc_utils::issc_env_init(), dft_plus_u::lowdin(), mp2_gpw::mp2_gpw_main(), dft_plus_u::mulliken_charges(), population_analyses::mulliken_population_analysis(), qs_p_sparse_psi::p_proj_create(), qs_efield_berry::qs_efield_mo_derivatives(), scp_environment::scp_nddo_init(), qs_dftb_matrices::setup_matrices(), cp_dbcsr_output::write_matrix_sym(), and xas_methods::xas_env_init().

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subroutine,public particle_types::update_particle_pos_or_vel	(	INTEGER,intent(in)	iatom,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		REAL(KIND=dp),dimension(3),intent(inout)	x,
		REAL(KIND=dp),dimension(:),intent(inout)	vector
	)

Update the atomic position or velocity by x and return the updated atomic position or velocity in x even if core-shell particles are present.

Author:: Matthias Krack

Date:: 26.11.2010

Version:: 1.0

Note:: particle-set is not changed, only the positions or velocities in the packed vector are updated

Definition at line 1154 of file particle_types.f90.

subroutine,public particle_types::update_particle_set	(	TYPE(particle_type),dimension( : ),pointer	particle_set,
		INTEGER,intent(in)	int_group,
		REAL(KIND=dp),dimension( :, : ),intent(inout),optional	pos,
		REAL(KIND=dp),dimension( :, : ),intent(inout),optional	vel,
		REAL(KIND=dp),dimension(:,:),intent(inout),optional	for,
		LOGICAL,intent(in),optional	add,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1046 of file particle_types.f90.

References timings::timeset().

Referenced by force_env_utils::force_env_rattle(), and force_env_utils::force_env_shake().

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subroutine,public particle_types::write_fist_particle_coordinates	(	TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(section_vals_type),pointer	subsys_section,
		REAL(KIND=dp),dimension(:),pointer	charges,
		TYPE(cp_error_type),intent(inout)	error
	)

Write the atomic coordinates to the output unit.

Author:: MK

Date:: 05.06.2000

Version:: 1.0

Definition at line 548 of file particle_types.f90.

References cp_output_handling::cp_print_key_finished_output(), cp_units::cp_unit_from_cp2k(), error, and physcon::massunit.

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subroutine,public particle_types::write_particle_coordinates	(	TYPE(particle_type),dimension(:),pointer	particle_set,
		INTEGER	iunit,
		INTEGER	output_format,
		CHARACTER(LEN=*)	content,
		CHARACTER(LEN=*)	title,
		TYPE(cell_type),optional,pointer	cell,
		REAL(KIND=dp),dimension(:),intent(in),optional	array,
		REAL(KIND=dp),intent(in),optional	unit_conv,
		LOGICAL,intent(in),optional	charge_occup,
		LOGICAL,intent(in),optional	charge_beta,
		LOGICAL,intent(in),optional	charge_extended,
		TYPE(cp_error_type),intent(inout)	error
	)

Should be able to write a few formats e.g. xmol, and some binary format (dcd) some format can be used for x,v,f.

FORMAT CONTENT UNITS x, v, f XMOL POS, VEL, FORCE, POS_VEL, POS_VEL_FORCE Angstrom, a.u., a.u.

Author:: MK

Date:: 14.01.2002

Version:: 1.0

Definition at line 242 of file particle_types.f90.

References cell, CPPostcondition, input_constants::dump_atomic, error, get_particle_pos_or_vel(), shell_potential_types::get_shell(), qmmm_ff_fist::qmmm_ff_precond_only_qm(), termination::stop_program(), and timings::timeset().

Referenced by mc_ge_moves::mc_Quickstep_move(), mc_ensembles::mc_run_ensemble(), pint_io::pint_write_centroids(), and pint_io::pint_write_trajectory().

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subroutine,public particle_types::write_particle_distances	(	TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(cell_type),pointer	cell,
		TYPE(section_vals_type),pointer	subsys_section,
		TYPE(cp_error_type),intent(inout)	error
	)

Write the matrix of the particle distances to the output unit.

Author:: Matthias Krack

Date:: 06.10.2000

Version:: 1.0

Definition at line 670 of file particle_types.f90.

References cp_output_handling::cp_print_key_finished_output(), cp_units::cp_unit_from_cp2k(), CPPostcondition, timings::timeset(), and write_particle_matrix().

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subroutine,public particle_types::write_particle_matrix	(	REAL(KIND=dp),dimension(:, :)	matrix,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		INTEGER,intent(in)	iw,
		INTEGER,intent(in),optional	el_per_part,
		INTEGER,dimension(:),optional,pointer	Ilist,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 733 of file particle_types.f90.

Referenced by write_particle_distances().

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subroutine,public particle_types::write_qs_particle_coordinates	(	TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(section_vals_type),pointer	subsys_section,
		CHARACTER(LEN=*),intent(in)	label,
		TYPE(cp_error_type),intent(inout)	error
	)

Write the atomic coordinates to the output unit.

Author:: MK

Date:: 05.06.2000

Version:: 1.0

Definition at line 606 of file particle_types.f90.

References cp_output_handling::cp_print_key_finished_output(), cp_units::cp_unit_from_cp2k(), physcon::massunit, and timings::timeset().

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subroutine,public particle_types::write_structure_data	(	TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(cell_type),pointer	cell,
		TYPE(section_vals_type),pointer	input_section,
		TYPE(cp_error_type),intent(inout)	error
	)

Write structure data requested by a separate structure data input section to the output unit. input_section can be either motion_section or subsys_section.