Data Types
type	allegro_pot_type

type	deepmd_pot_type

type	eam_pot_type

type	ft_pot_type

type	gal21_pot_type

type	gal_pot_type

type	ipbv_pot_type

type	nequip_pot_type

type	pair_potential_p_type

type	pair_potential_pp_type

type	pair_potential_single_type

type	quip_pot_type

type	siepmann_pot_type

type	tab_pot_type

type	tersoff_pot_type

Functions/Subroutines
subroutine, public	compare_pot (pot1, pot2, compare)
	compare two different potentials

subroutine, public	pair_potential_single_clean (potparm)
	Cleans the potential parameter type.

subroutine, public	pair_potential_single_copy (potparm_source, potparm_dest)
	Copy two potential parameter type.

subroutine, public	pair_potential_single_add (potparm_source, potparm_dest)
	Add potential parameter type to an existing potential parameter type Used in case of multiple_potential definition.

subroutine, public	pair_potential_pp_create (potparm, nkinds)
	Data-structure that constains potential parameters.

subroutine, public	pair_potential_pp_release (potparm)
	Release Data-structure that constains potential parameters.

subroutine, public	pair_potential_p_release (potparm)
	Release Data-structure that constains potential parameters.

subroutine, public	pair_potential_reallocate (p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd)
	Cleans the potential parameter type.

subroutine, public	pair_potential_lj_create (lj)
	Cleans the LJ potential type.

Variables
integer, parameter, public	multi_type = -1

integer, parameter, public	nn_type = 0

integer, parameter, public	lj_type = 1

integer, parameter, public	lj_charmm_type = 2

integer, parameter, public	ft_type = 3

integer, parameter, public	wl_type = 4

integer, parameter, public	gw_type = 5

integer, parameter, public	ip_type = 6

integer, parameter, public	ea_type = 7

integer, parameter, public	b4_type = 8

integer, parameter, public	bm_type = 9

integer, parameter, public	gp_type = 10

integer, parameter, public	tersoff_type = 11

integer, parameter, public	ftd_type = 12

integer, parameter, public	siepmann_type = 13

integer, parameter, public	gal_type = 14

integer, parameter, public	quip_type = 15

integer, parameter, public	nequip_type = 16

integer, parameter, public	allegro_type = 17

integer, parameter, public	gal21_type = 18

integer, parameter, public	tab_type = 19

integer, parameter, public	deepmd_type = 20

integer, dimension(21), parameter, public	list_pot = (/nn_type, lj_type, lj_charmm_type, ft_type, wl_type, gw_type, ip_type, ea_type, b4_type, bm_type, gp_type, tersoff_type, ftd_type, siepmann_type, gal_type, quip_type, nequip_type, allegro_type, gal21_type, tab_type, deepmd_type/)

integer, parameter, public	nosh_nosh = 0

integer, parameter, public	nosh_sh = 1

integer, parameter, public	sh_sh = 2

integer, dimension(3), parameter, public	list_sh_type = (/nosh_nosh, nosh_sh, sh_sh/)

real(kind=dp), parameter, public	not_initialized = -HUGE(0.0_dp)

integer, dimension(2), parameter, public	do_potential_single_allocation = (/lj_type, lj_charmm_type/)

integer, dimension(2), parameter, public	no_potential_single_allocation = (/-HUGE(0), -HUGE(0)/)

integer, dimension(2), public	potential_single_allocation

Detailed Description

History: Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize memory management

Author: CJM

Function/Subroutine Documentation

◆ compare_pot()

subroutine, public pair_potential_types::compare_pot	(	type(pair_potential_single_type), pointer	pot1,
		type(pair_potential_single_type), pointer	pot2,
		logical, intent(out)	compare
	)

compare two different potentials

Parameters

pot1	...
pot2	...
compare	...

Author: Teodoro Laino [teo] 05.2006

Definition at line 429 of file pair_potential_types.F.

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◆ pair_potential_single_clean()

subroutine, public pair_potential_types::pair_potential_single_clean ( type(pair_potential_single_type), pointer potparm )

Cleans the potential parameter type.

Parameters

potparm ...

Author: unknown

Definition at line 654 of file pair_potential_types.F.

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◆ pair_potential_single_copy()

subroutine, public pair_potential_types::pair_potential_single_copy	(	type(pair_potential_single_type), pointer	potparm_source,
		type(pair_potential_single_type), pointer	potparm_dest
	)

Copy two potential parameter type.

Parameters

potparm_source	...
potparm_dest	...

Author: Teodoro Laino [teo] 11.2005

Definition at line 703 of file pair_potential_types.F.

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◆ pair_potential_single_add()

subroutine, public pair_potential_types::pair_potential_single_add	(	type(pair_potential_single_type), pointer	potparm_source,
		type(pair_potential_single_type), pointer	potparm_dest
	)

Add potential parameter type to an existing potential parameter type Used in case of multiple_potential definition.

Parameters

potparm_source	...
potparm_dest	...

Author: Teodoro Laino [teo] 11.2005

Definition at line 762 of file pair_potential_types.F.

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◆ pair_potential_pp_create()

subroutine, public pair_potential_types::pair_potential_pp_create	(	type(pair_potential_pp_type), pointer	potparm,
		integer, intent(in)	nkinds
	)

Data-structure that constains potential parameters.

Parameters

potparm	...
nkinds	...

Author: unknown

Definition at line 941 of file pair_potential_types.F.

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◆ pair_potential_pp_release()

subroutine, public pair_potential_types::pair_potential_pp_release ( type(pair_potential_pp_type), pointer potparm )

Release Data-structure that constains potential parameters.

Parameters

potparm ...

History: Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize memory management

Author: unknown

Definition at line 972 of file pair_potential_types.F.

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◆ pair_potential_p_release()

subroutine, public pair_potential_types::pair_potential_p_release ( type(pair_potential_p_type), pointer potparm )

Release Data-structure that constains potential parameters.

Parameters

potparm ...

History: Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize memory management

Author: unknown

Definition at line 1039 of file pair_potential_types.F.

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◆ pair_potential_reallocate()

subroutine, public pair_potential_types::pair_potential_reallocate	(	type(pair_potential_p_type), pointer	p,
		integer, intent(in)	lb1_new,
		integer, intent(in)	ub1_new,
		logical, intent(in), optional	lj,
		logical, intent(in), optional	lj_charmm,
		logical, intent(in), optional	williams,
		logical, intent(in), optional	goodwin,
		logical, intent(in), optional	eam,
		logical, intent(in), optional	quip,
		logical, intent(in), optional	nequip,
		logical, intent(in), optional	allegro,
		logical, intent(in), optional	bmhft,
		logical, intent(in), optional	bmhftd,
		logical, intent(in), optional	ipbv,
		logical, intent(in), optional	buck4r,
		logical, intent(in), optional	buckmo,
		logical, intent(in), optional	gp,
		logical, intent(in), optional	tersoff,
		logical, intent(in), optional	siepmann,
		logical, intent(in), optional	gal,
		logical, intent(in), optional	gal21,
		logical, intent(in), optional	tab,
		logical, intent(in), optional	deepmd
	)

Cleans the potential parameter type.

Parameters

p	...
lb1_new	...
ub1_new	...
lj	...
lj_charmm	...
williams	...
goodwin	...
eam	...
quip	...
nequip	...
allegro	...
bmhft	...
bmhftd	...
ipbv	...
buck4r	...
buckmo	...
gp	...
tersoff	...
siepmann	...
gal	...
gal21	...
tab	...
deepmd	...

Author: Teodoro Laino [Teo] 11.2005

Definition at line 1110 of file pair_potential_types.F.

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◆ pair_potential_lj_create()

subroutine, public pair_potential_types::pair_potential_lj_create ( type(lj_pot_type), pointer lj )

Cleans the LJ potential type.

Parameters

lj ...

Author: Teodoro Laino [teo] 11.2005

Definition at line 1452 of file pair_potential_types.F.

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Variable Documentation

◆ multi_type

integer, parameter, public pair_potential_types::multi_type = -1

Definition at line 35 of file pair_potential_types.F.

◆ nn_type

integer, parameter, public pair_potential_types::nn_type = 0

Definition at line 35 of file pair_potential_types.F.

◆ lj_type

integer, parameter, public pair_potential_types::lj_type = 1

Definition at line 35 of file pair_potential_types.F.

◆ lj_charmm_type

integer, parameter, public pair_potential_types::lj_charmm_type = 2

Definition at line 35 of file pair_potential_types.F.

◆ ft_type

integer, parameter, public pair_potential_types::ft_type = 3

Definition at line 35 of file pair_potential_types.F.

◆ wl_type

integer, parameter, public pair_potential_types::wl_type = 4

Definition at line 35 of file pair_potential_types.F.

◆ gw_type

integer, parameter, public pair_potential_types::gw_type = 5

Definition at line 35 of file pair_potential_types.F.

◆ ip_type

integer, parameter, public pair_potential_types::ip_type = 6

Definition at line 35 of file pair_potential_types.F.

◆ ea_type

integer, parameter, public pair_potential_types::ea_type = 7

Definition at line 35 of file pair_potential_types.F.

◆ b4_type

integer, parameter, public pair_potential_types::b4_type = 8

Definition at line 35 of file pair_potential_types.F.

◆ bm_type

integer, parameter, public pair_potential_types::bm_type = 9

Definition at line 35 of file pair_potential_types.F.

◆ gp_type

integer, parameter, public pair_potential_types::gp_type = 10

Definition at line 35 of file pair_potential_types.F.

◆ tersoff_type

integer, parameter, public pair_potential_types::tersoff_type = 11

Definition at line 35 of file pair_potential_types.F.

◆ ftd_type

integer, parameter, public pair_potential_types::ftd_type = 12

Definition at line 35 of file pair_potential_types.F.

◆ siepmann_type

integer, parameter, public pair_potential_types::siepmann_type = 13

Definition at line 35 of file pair_potential_types.F.

◆ gal_type

integer, parameter, public pair_potential_types::gal_type = 14

Definition at line 35 of file pair_potential_types.F.

◆ quip_type

integer, parameter, public pair_potential_types::quip_type = 15

Definition at line 35 of file pair_potential_types.F.

◆ nequip_type

integer, parameter, public pair_potential_types::nequip_type = 16

Definition at line 35 of file pair_potential_types.F.

◆ allegro_type

integer, parameter, public pair_potential_types::allegro_type = 17

Definition at line 35 of file pair_potential_types.F.

◆ gal21_type

integer, parameter, public pair_potential_types::gal21_type = 18

Definition at line 35 of file pair_potential_types.F.

◆ tab_type

integer, parameter, public pair_potential_types::tab_type = 19

Definition at line 35 of file pair_potential_types.F.

◆ deepmd_type

integer, parameter, public pair_potential_types::deepmd_type = 20

Definition at line 35 of file pair_potential_types.F.

◆ list_pot

integer, dimension(21), parameter, public pair_potential_types::list_pot = (/nn_type, lj_type, lj_charmm_type, ft_type, wl_type, gw_type, ip_type, ea_type, b4_type, bm_type, gp_type, tersoff_type, ftd_type, siepmann_type, gal_type, quip_type, nequip_type, allegro_type, gal21_type, tab_type, deepmd_type/)

Definition at line 58 of file pair_potential_types.F.

◆ nosh_nosh

integer, parameter, public pair_potential_types::nosh_nosh = 0

Definition at line 81 of file pair_potential_types.F.

◆ nosh_sh

integer, parameter, public pair_potential_types::nosh_sh = 1

Definition at line 81 of file pair_potential_types.F.

◆ sh_sh

integer, parameter, public pair_potential_types::sh_sh = 2

Definition at line 81 of file pair_potential_types.F.

◆ list_sh_type

integer, dimension(3), parameter, public pair_potential_types::list_sh_type = (/nosh_nosh, nosh_sh, sh_sh/)

Definition at line 85 of file pair_potential_types.F.

◆ not_initialized

real(kind=dp), parameter, public pair_potential_types::not_initialized = -HUGE(0.0_dp)

Definition at line 88 of file pair_potential_types.F.

◆ do_potential_single_allocation

integer, dimension(2), parameter, public pair_potential_types::do_potential_single_allocation = (/lj_type, lj_charmm_type/)

Definition at line 89 of file pair_potential_types.F.

◆ no_potential_single_allocation

integer, dimension(2), parameter, public pair_potential_types::no_potential_single_allocation = (/-HUGE(0), -HUGE(0)/)

Definition at line 90 of file pair_potential_types.F.

◆ potential_single_allocation

integer, dimension(2), public pair_potential_types::potential_single_allocation

Definition at line 91 of file pair_potential_types.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ compare_pot()

◆ pair_potential_single_clean()

◆ pair_potential_single_copy()

◆ pair_potential_single_add()

◆ pair_potential_pp_create()

◆ pair_potential_pp_release()

◆ pair_potential_p_release()

◆ pair_potential_reallocate()

◆ pair_potential_lj_create()

Variable Documentation

◆ multi_type

◆ nn_type

◆ lj_type

◆ lj_charmm_type

◆ ft_type

◆ wl_type

◆ gw_type

◆ ip_type

◆ ea_type

◆ b4_type

◆ bm_type

◆ gp_type

◆ tersoff_type

◆ ftd_type

◆ siepmann_type

◆ gal_type

◆ quip_type

◆ nequip_type

◆ allegro_type

◆ gal21_type

◆ tab_type

◆ deepmd_type

◆ list_pot

◆ nosh_nosh

◆ nosh_sh

◆ sh_sh

◆ list_sh_type

◆ not_initialized

◆ do_potential_single_allocation

◆ no_potential_single_allocation

◆ potential_single_allocation