fist_nonbond_env_types Module Reference

Data Types
type	ace_data_type
type	allegro_data_type
type	deepmd_data_type
type	eam_type
type	fist_nonbond_env_type
type	nequip_data_type
type	pos_type
type	quip_data_type

Functions/Subroutines
subroutine, public	fist_nonbond_env_get (fist_nonbond_env, potparm14, potparm, nonbonded, rlist_cut, rlist_lowsq, aup, lup, ei_scale14, vdw_scale14, shift_cutoff, do_electrostatics, 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, quip_data, nequip_data, allegro_data, deepmd_data, ace_data, charges)
	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, do_electrostatics, 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, quip_data, nequip_data, allegro_data, deepmd_data, ace_data, charges)
	sets a fist_nonbond_env
subroutine, public	fist_nonbond_env_create (fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff)
	allocates and intitializes a fist_nonbond_env
subroutine, public	fist_nonbond_env_release (fist_nonbond_env)
	releases the given fist_nonbond_env (see doc/ReferenceCounting.html)

Detailed Description

History

none

Author

HAF

Function/Subroutine Documentation

fist_nonbond_env_get()

subroutine, public fist_nonbond_env_types::fist_nonbond_env_get	(	type(fist_nonbond_env_type), intent(in)	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,
		logical, intent(out), optional	do_electrostatics,
		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,
		type(quip_data_type), optional, pointer	quip_data,
		type(nequip_data_type), optional, pointer	nequip_data,
		type(allegro_data_type), optional, pointer	allegro_data,
		type(deepmd_data_type), optional, pointer	deepmd_data,
		type(ace_data_type), optional, pointer	ace_data,
		real(kind=dp), dimension(:), optional, pointer	charges
	)

sets a fist_nonbond_env

Parameters

fist_nonbond_env	the object to create
potparm14	...
potparm	...
nonbonded	...
rlist_cut	...
rlist_lowsq	...
aup	...
lup	...
ei_scale14	...
vdw_scale14	...
shift_cutoff	...
do_electrostatics	...
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	...
quip_data	...
nequip_data	...
allegro_data	...
deepmd_data	...
ace_data	...
charges	...

History

12.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 176 of file fist_nonbond_env_types.F.

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fist_nonbond_env_set()

subroutine, public fist_nonbond_env_types::fist_nonbond_env_set	(	type(fist_nonbond_env_type), intent(inout)	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,
		logical, intent(in), optional	do_electrostatics,
		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,
		type(quip_data_type), optional, pointer	quip_data,
		type(nequip_data_type), optional, pointer	nequip_data,
		type(allegro_data_type), optional, pointer	allegro_data,
		type(deepmd_data_type), optional, pointer	deepmd_data,
		type(ace_data_type), optional, pointer	ace_data,
		real(kind=dp), dimension(:), optional, pointer	charges
	)

sets a fist_nonbond_env

Parameters

fist_nonbond_env	the object to create
potparm14	...
potparm	...
rlist_cut	...
rlist_lowsq	...
nonbonded	...
aup	...
lup	...
ei_scale14	...
vdw_scale14	...
shift_cutoff	...
do_electrostatics	...
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	...
quip_data	...
nequip_data	...
allegro_data	...
deepmd_data	...
ace_data	...
charges	...

History

12.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 278 of file fist_nonbond_env_types.F.

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fist_nonbond_env_create()

subroutine, public fist_nonbond_env_types::fist_nonbond_env_create	(	type(fist_nonbond_env_type), intent(out)	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,
		logical, intent(in)	do_electrostatics,
		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
	)

allocates and intitializes a fist_nonbond_env

Parameters

fist_nonbond_env	the object to create
atomic_kind_set	...
potparm14	...
potparm	...
do_nonbonded	...
do_electrostatics	...
verlet_skin	...
ewald_rcut	...
ei_scale14	...
vdw_scale14	...
shift_cutoff	...

History

12.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 360 of file fist_nonbond_env_types.F.

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fist_nonbond_env_release()

subroutine, public fist_nonbond_env_types::fist_nonbond_env_release

(

type(fist_nonbond_env_type), intent(inout)

fist_nonbond_env

)

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

Parameters

fist_nonbond_env

the object to release

History

12.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 546 of file fist_nonbond_env_types.F.

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