qs_subsys_types Module Reference

types that represent a quickstep subsys More...

Functions/Subroutines
subroutine, public	qs_subsys_release (subsys)
	releases a subsys (see doc/ReferenceCounting.html) More...
subroutine, public	qs_subsys_get (subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
	... More...
subroutine, public	qs_subsys_set (subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
	... More...

Detailed Description

types that represent a quickstep subsys

Author

Ole Schuett

Function/Subroutine Documentation

qs_subsys_release()

subroutine, public qs_subsys_types::qs_subsys_release

(

type(qs_subsys_type), intent(inout)

subsys

)

releases a subsys (see doc/ReferenceCounting.html)

Parameters

subsys

the subsys to release

Author

Ole Schuett

Definition at line 75 of file qs_subsys_types.F.

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qs_subsys_get()

subroutine, public qs_subsys_types::qs_subsys_get	(	type(qs_subsys_type), intent(in)	subsys,
		type(atomic_kind_list_type), optional, pointer	atomic_kinds,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(particle_list_type), optional, pointer	particles,
		type(particle_type), dimension(:), optional, pointer	particle_set,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(molecule_list_type), optional, pointer	molecules,
		type(molecule_type), dimension(:), optional, pointer	molecule_set,
		type(molecule_kind_list_type), optional, pointer	molecule_kinds,
		type(molecule_kind_type), dimension(:), optional, pointer	molecule_kind_set,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(mp_para_env_type), optional, pointer	para_env,
		type(colvar_p_type), dimension(:), optional, pointer	colvar_p,
		type(particle_list_type), optional, pointer	shell_particles,
		type(particle_list_type), optional, pointer	core_particles,
		type(global_constraint_type), optional, pointer	gci,
		type(multipole_type), optional, pointer	multipoles,
		integer, intent(out), optional	natom,
		integer, intent(out), optional	nparticle,
		integer, intent(out), optional	ncore,
		integer, intent(out), optional	nshell,
		integer, intent(out), optional	nkind,
		type(atprop_type), optional, pointer	atprop,
		type(virial_type), optional, pointer	virial,
		type(cp_result_type), optional, pointer	results,
		type(cell_type), optional, pointer	cell,
		type(cell_type), optional, pointer	cell_ref,
		logical, optional	use_ref_cell,
		type(qs_energy_type), optional, pointer	energy,
		type(qs_force_type), dimension(:), optional, pointer	force,
		type(qs_kind_type), dimension(:), optional, pointer	qs_kind_set,
		type(cp_subsys_type), optional, pointer	cp_subsys,
		integer, optional	nelectron_total,
		integer, dimension(2), optional	nelectron_spin
	)

...

Parameters

subsys	...
atomic_kinds	...
atomic_kind_set	...
particles	...
particle_set	...
local_particles	...
molecules	...
molecule_set	...
molecule_kinds	...
molecule_kind_set	...
local_molecules	...
para_env	...
colvar_p	...
shell_particles	...
core_particles	...
gci	...
multipoles	...
natom	...
nparticle	...
ncore	...
nshell	...
nkind	...
atprop	...
virial	...
results	...
cell	...
cell_ref	...
use_ref_cell	...
energy	...
force	...
qs_kind_set	...
cp_subsys	...
nelectron_total	...
nelectron_spin	...

Definition at line 126 of file qs_subsys_types.F.

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qs_subsys_set()

subroutine, public qs_subsys_types::qs_subsys_set	(	type(qs_subsys_type), intent(inout)	subsys,
		type(cp_subsys_type), optional, pointer	cp_subsys,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(cell_type), optional, pointer	cell,
		type(cell_type), optional, pointer	cell_ref,
		logical, optional	use_ref_cell,
		type(qs_energy_type), optional, pointer	energy,
		type(qs_force_type), dimension(:), optional, pointer	force,
		type(qs_kind_type), dimension(:), optional, pointer	qs_kind_set,
		integer, optional	nelectron_total,
		integer, dimension(2), optional	nelectron_spin
	)

...

Parameters

subsys	...
cp_subsys	...
local_particles	...
local_molecules	...
cell	...
cell_ref	...
use_ref_cell	...
energy	...
force	...
qs_kind_set	...
nelectron_total	...
nelectron_spin	...

Definition at line 222 of file qs_subsys_types.F.

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