fist_nonbond_env_types Namespace Reference

Classes
struct	pos_type
struct	eam_type
struct	fist_nonbond_env_type
Functions
subroutine, public	fist_nonbond_env_get (fist_nonbond_env, potparm14, potparm, nonbonded, rlist_cut, rlist_lowsq, aup, lup, ei_scale14, vdw_scale14, shift_cutoff, r_last_update, r_last_update_pbc, rshell_last_update_pbc, rcore_last_update_pbc, cell_last_update, num_update, last_update, counter, natom_types, long_range_correction, ij_kind_full_fac, eam_data, charges, error)
	sets a fist_nonbond_env
subroutine, public	fist_nonbond_env_set (fist_nonbond_env, potparm14, potparm, rlist_cut, rlist_lowsq, nonbonded, aup, lup, ei_scale14, vdw_scale14, shift_cutoff, r_last_update, r_last_update_pbc, rshell_last_update_pbc, rcore_last_update_pbc, cell_last_update, num_update, last_update, counter, natom_types, long_range_correction, eam_data, charges, error)
	sets a fist_nonbond_env
subroutine, public	fist_nonbond_env_create (fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff, error)
	allocates and intitializes a fist_nonbond_env
subroutine	init_fist_nonbond_env (fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff, error)
	Purpose: Initialise the FIST nonbond environment.
subroutine, public	fist_nonbond_env_retain (fist_nonbond_env, error)
	retains the given fist_nonbond_env (see doc/ReferenceCounting.html)
subroutine, public	fist_nonbond_env_release (fist_nonbond_env, error)
	releases the given fist_nonbond_env (see doc/ReferenceCounting.html)
Variables
CHARACTER(len=*), parameter, private	moduleN = 'fist_nonbond_env_types'
INTEGER, save, private	last_fist_nonbond_env_id_nr = 0

---

Detailed Description

History

none

Author:

HAF

---

Function Documentation

subroutine,public fist_nonbond_env_types::fist_nonbond_env_create	(	TYPE(fist_nonbond_env_type),pointer	fist_nonbond_env,
		TYPE(atomic_kind_type),dimension(:),pointer	atomic_kind_set,
		TYPE(pair_potential_pp_type),optional,pointer	potparm14,
		TYPE(pair_potential_pp_type),optional,pointer	potparm,
		LOGICAL,intent(in)	do_nonbonded,
		REAL(KIND=dp),intent(in)	verlet_skin,
		REAL(KIND=dp),intent(in)	ewald_rcut,
		REAL(KIND=dp),intent(in)	ei_scale14,
		REAL(KIND=dp),intent(in)	vdw_scale14,
		LOGICAL,intent(in)	shift_cutoff,
		TYPE(cp_error_type),intent(inout)	error
	)

allocates and intitializes a fist_nonbond_env

Parameters:

fist_nonbond_env	the object to create
error	variable to control error logging, stopping,... see module cp_error_handling

History

12.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 221 of file fist_nonbond_env_types.f90.

References CPPostcondition, error, and init_fist_nonbond_env().

Referenced by force_fields_util::force_field_pack(), and qs_environment::qs_init_subsys().

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subroutine,public fist_nonbond_env_types::fist_nonbond_env_get	(	TYPE(fist_nonbond_env_type),pointer	fist_nonbond_env,
		TYPE(pair_potential_pp_type),optional,pointer	potparm14,
		TYPE(pair_potential_pp_type),optional,pointer	potparm,
		TYPE(fist_neighbor_type),optional,pointer	nonbonded,
		REAL(KIND=dp),dimension(:, :),optional,pointer	rlist_cut,
		REAL(KIND=dp),dimension(:, :),optional,pointer	rlist_lowsq,
		REAL(KIND=dp),optional	aup,
		REAL(KIND=dp),optional	lup,
		REAL(KIND=dp),optional	ei_scale14,
		REAL(KIND=dp),optional	vdw_scale14,
		LOGICAL,intent(out),optional	shift_cutoff,
		TYPE(pos_type),dimension(:),optional,pointer	r_last_update,
		TYPE(pos_type),dimension(:),optional,pointer	r_last_update_pbc,
		TYPE(pos_type),dimension(:),optional,pointer	rshell_last_update_pbc,
		TYPE(pos_type),dimension(:),optional,pointer	rcore_last_update_pbc,
		TYPE(cell_type),optional,pointer	cell_last_update,
		INTEGER,optional	num_update,
		INTEGER,optional	last_update,
		INTEGER,optional	counter,
		INTEGER,optional	natom_types,
		REAL(KIND=dp),optional	long_range_correction,
		REAL(KIND=dp),dimension(:, :),optional,pointer	ij_kind_full_fac,
		TYPE(eam_type),dimension(:),optional,pointer	eam_data,
		REAL(KIND=dp),dimension(:),optional,pointer	charges,
		TYPE(cp_error_type),intent(inout)	error
	)

sets a fist_nonbond_env

Parameters:

fist_nonbond_env	the object to create
error	variable to control error logging, stopping,... see module cp_error_handling

History

12.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 75 of file fist_nonbond_env_types.f90.

References error.

Referenced by fist_nonbond_force::bonded_correct_gaussian(), debug_ewald_multipole_low(), ewalds_multipole::ewald_multipole_bonded(), ewalds_multipole::ewald_multipole_SR(), mc_types::find_mc_rcut(), fist_nonbond_force::force_nonbond(), and fist_neighbor_list_control::list_control().

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subroutine,public fist_nonbond_env_types::fist_nonbond_env_release	(	TYPE(fist_nonbond_env_type),pointer	fist_nonbond_env,
		TYPE(cp_error_type),intent(inout)	error
	)

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

Parameters:

fist_nonbond_env	the object to release
error	variable to control error logging, stopping,... see module cp_error_handling

History

12.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 430 of file fist_nonbond_env_types.f90.

References cell_types::cell_release(), CPPostcondition, fist_neighbor_list_types::fist_neighbor_deallocate(), and pair_potential_types::pair_potential_pp_release().

Referenced by fist_environment_types::fist_env_release(), fist_environment_types::fist_env_set(), fist_environment::fist_init(), qs_environment_types::qs_env_release(), and qs_environment_types::set_qs_env().

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subroutine,public fist_nonbond_env_types::fist_nonbond_env_retain	(	TYPE(fist_nonbond_env_type),pointer	fist_nonbond_env,
		TYPE(cp_error_type),intent(inout)	error
	)

retains the given fist_nonbond_env (see doc/ReferenceCounting.html)

Parameters:

fist_nonbond_env	the object to retain
error	variable to control error logging, stopping,... see module cp_error_handling

History

12.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 404 of file fist_nonbond_env_types.f90.

subroutine,public fist_nonbond_env_types::fist_nonbond_env_set	(	TYPE(fist_nonbond_env_type),pointer	fist_nonbond_env,
		TYPE(pair_potential_pp_type),optional,pointer	potparm14,
		TYPE(pair_potential_pp_type),optional,pointer	potparm,
		REAL(KIND=dp),dimension(:, :),optional,pointer	rlist_cut,
		REAL(KIND=dp),dimension(:, :),optional,pointer	rlist_lowsq,
		TYPE(fist_neighbor_type),optional,pointer	nonbonded,
		REAL(KIND=dp),optional	aup,
		REAL(KIND=dp),optional	lup,
		REAL(KIND=dp),optional	ei_scale14,
		REAL(KIND=dp),optional	vdw_scale14,
		LOGICAL,intent(in),optional	shift_cutoff,
		TYPE(pos_type),dimension(:),optional,pointer	r_last_update,
		TYPE(pos_type),dimension(:),optional,pointer	r_last_update_pbc,
		TYPE(pos_type),dimension(:),optional,pointer	rshell_last_update_pbc,
		TYPE(pos_type),dimension(:),optional,pointer	rcore_last_update_pbc,
		TYPE(cell_type),optional,pointer	cell_last_update,
		INTEGER,optional	num_update,
		INTEGER,optional	last_update,
		INTEGER,optional	counter,
		INTEGER,optional	natom_types,
		REAL(KIND=dp),optional	long_range_correction,
		TYPE(eam_type),dimension(:),optional,pointer	eam_data,
		REAL(KIND=dp),dimension(:),optional,pointer	charges,
		TYPE(cp_error_type),intent(inout)	error
	)

sets a fist_nonbond_env

Parameters:

fist_nonbond_env	the object to create
error	variable to control error logging, stopping,... see module cp_error_handling

History

12.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 150 of file fist_nonbond_env_types.f90.

References error.

subroutine fist_nonbond_env_types::init_fist_nonbond_env	(	TYPE(fist_nonbond_env_type),pointer	fist_nonbond_env,
		TYPE(atomic_kind_type),dimension(:),pointer	atomic_kind_set,
		TYPE(pair_potential_pp_type),optional,pointer	potparm14,
		TYPE(pair_potential_pp_type),optional,pointer	potparm,
		LOGICAL,intent(in)	do_nonbonded,
		REAL(KIND=dp),intent(in)	verlet_skin,
		REAL(KIND=dp),intent(in)	ewald_rcut,
		REAL(KIND=dp),intent(in)	ei_scale14,
		REAL(KIND=dp),intent(in)	vdw_scale14,
		LOGICAL,intent(in)	shift_cutoff,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Purpose: Initialise the FIST nonbond environment.

Parameters:

fist_nonbond_env	the object to create
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 268 of file fist_nonbond_env_types.f90.

References CPPostcondition, error, and last_fist_nonbond_env_id_nr.

Referenced by fist_nonbond_env_create().

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Variable Documentation

INTEGER,save,private fist_nonbond_env_types::last_fist_nonbond_env_id_nr = 0

Definition at line 30 of file fist_nonbond_env_types.f90.

Referenced by init_fist_nonbond_env().

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

Definition at line 29 of file fist_nonbond_env_types.f90.