fist_environment_types Module Reference

Data Types
type	fist_environment_type

Functions/Subroutines
subroutine, public	fist_env_get (fist_env, atomic_kind_set, particle_set, ewald_pw, local_particles, local_molecules, molecule_kind_set, molecule_set, cell, cell_ref, ewald_env, fist_nonbond_env, thermo, para_env, subsys, qmmm, qmmm_env, input, shell_model, shell_model_ad, shell_particle_set, core_particle_set, multipoles, results, exclusions, efield)
	Purpose: Get the FIST environment.
subroutine, public	fist_env_set (fist_env, atomic_kind_set, particle_set, ewald_pw, local_particles, local_molecules, molecule_kind_set, molecule_set, cell_ref, ewald_env, fist_nonbond_env, thermo, subsys, qmmm, qmmm_env, input, shell_model, shell_model_ad, exclusions, efield)
	Set the FIST environment.
subroutine, public	fist_env_create (fist_env, para_env)
	allocates and intitializes a fist_env
subroutine, public	fist_env_release (fist_env)
	releases the given fist_env (see doc/ReferenceCounting.html)

Detailed Description

History

gt sept-23-02 added atomic_kind_set to replica_environment_type to allow use of kind_based neighbor list CJM rewrite

Author

CJM SEPT-01-02

Function/Subroutine Documentation

fist_env_get()

subroutine, public fist_environment_types::fist_env_get	(	type(fist_environment_type), intent(in)	fist_env,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(particle_type), dimension(:), optional, pointer	particle_set,
		type(ewald_pw_type), optional, pointer	ewald_pw,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(molecule_kind_type), dimension(:), optional, pointer	molecule_kind_set,
		type(molecule_type), dimension(:), optional, pointer	molecule_set,
		type(cell_type), optional, pointer	cell,
		type(cell_type), optional, pointer	cell_ref,
		type(ewald_environment_type), optional, pointer	ewald_env,
		type(fist_nonbond_env_type), optional, pointer	fist_nonbond_env,
		type(fist_energy_type), optional, pointer	thermo,
		type(mp_para_env_type), optional, pointer	para_env,
		type(cp_subsys_type), optional, pointer	subsys,
		logical, optional	qmmm,
		type(qmmm_env_mm_type), optional, pointer	qmmm_env,
		type(section_vals_type), optional, pointer	input,
		logical, optional	shell_model,
		logical, optional	shell_model_ad,
		type(particle_type), dimension(:), optional, pointer	shell_particle_set,
		type(particle_type), dimension(:), optional, pointer	core_particle_set,
		type(multipole_type), optional, pointer	multipoles,
		type(cp_result_type), optional, pointer	results,
		type(exclusion_type), dimension(:), optional, pointer	exclusions,
		type(fist_efield_type), optional, pointer	efield
	)

Purpose: Get the FIST environment.

Parameters

fist_env	the pointer to the fist_env
atomic_kind_set	...
particle_set	...
ewald_pw	...
local_particles	...
local_molecules	...
molecule_kind_set	...
molecule_set	...
cell	...
cell_ref	...
ewald_env	...
fist_nonbond_env	...
thermo	...
para_env	...
subsys	...
qmmm	...
qmmm_env	...
input	...
shell_model	...
shell_model_ad	...
shell_particle_set	...
core_particle_set	...
multipoles	...
results	...
exclusions	...
efield	...

History

11/03

Author

CJM

Definition at line 135 of file fist_environment_types.F.

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fist_env_set()

subroutine, public fist_environment_types::fist_env_set	(	type(fist_environment_type), intent(inout)	fist_env,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(particle_type), dimension(:), optional, pointer	particle_set,
		type(ewald_pw_type), optional, pointer	ewald_pw,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(molecule_kind_type), dimension(:), optional, pointer	molecule_kind_set,
		type(molecule_type), dimension(:), optional, pointer	molecule_set,
		type(cell_type), optional, pointer	cell_ref,
		type(ewald_environment_type), optional, pointer	ewald_env,
		type(fist_nonbond_env_type), optional, pointer	fist_nonbond_env,
		type(fist_energy_type), optional, pointer	thermo,
		type(cp_subsys_type), optional, pointer	subsys,
		logical, optional	qmmm,
		type(qmmm_env_mm_type), optional, pointer	qmmm_env,
		type(section_vals_type), optional, pointer	input,
		logical, optional	shell_model,
		logical, optional	shell_model_ad,
		type(exclusion_type), dimension(:), optional, pointer	exclusions,
		type(fist_efield_type), optional, pointer	efield
	)

Set the FIST environment.

Parameters

fist_env	the pointer to the fist_env
atomic_kind_set	...
particle_set	...
ewald_pw	...
local_particles	...
local_molecules	...
molecule_kind_set	...
molecule_set	...
cell_ref	...
ewald_env	...
fist_nonbond_env	...
thermo	...
subsys	...
qmmm	...
qmmm_env	...
input	...
shell_model	...
shell_model_ad	...
exclusions	...
efield	...

History

11/03

Author

CJM

Definition at line 272 of file fist_environment_types.F.

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fist_env_create()

subroutine, public fist_environment_types::fist_env_create	(	type(fist_environment_type), intent(out)	fist_env,
		type(mp_para_env_type), intent(in), pointer	para_env
	)

allocates and intitializes a fist_env

Parameters

fist_env	the object to create
para_env	the parallel environment for the qs_env

History

12.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 412 of file fist_environment_types.F.

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fist_env_release()

subroutine, public fist_environment_types::fist_env_release

(

type(fist_environment_type), intent(inout)

fist_env

)

releases the given fist_env (see doc/ReferenceCounting.html)

Parameters

fist_env

the object to release

History

12.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 426 of file fist_environment_types.F.

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