Interface for the force calculations. More...

Data Types
type	force_env_p_type
	allows for the creation of an array of force_env More...

type	force_env_type
	wrapper to abstract the force evaluation of the various methods More...

Functions/Subroutines
subroutine, public	force_env_retain (force_env)
	retains the given force env

recursive subroutine, public	force_env_release (force_env)
	releases the given force env

recursive subroutine, public	force_env_get (force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env, ipi_env)
	returns various attributes about the force environment

integer function, public	force_env_get_natom (force_env)
	returns the number of atoms

integer function, public	force_env_get_nparticle (force_env)
	returns the number of particles in a force environment

subroutine, public	force_env_get_frc (force_env, frc, n)
	returns the particle forces in a dimension(*) array

subroutine, public	force_env_get_pos (force_env, pos, n)
	returns the particle positions in a dimension(*) array

subroutine, public	force_env_get_vel (force_env, vel, n)
	returns the particle velocities in a dimension(*) array

subroutine, public	force_env_set (force_env, meta_env, fp_env, force_env_section, method_name_id, additional_potential)
	changes some attributes of the force_env

subroutine, public	multiple_fe_list (force_env_sections, root_section, i_force_eval, nforce_eval)
	returns the order of the multiple force_env

Variables
integer, parameter, public	use_fist_force = 501

integer, parameter, public	use_qs_force = 502

integer, parameter, public	use_qmmm = 503

integer, parameter, public	use_qmmmx = 504

integer, parameter, public	use_eip_force = 505

integer, parameter, public	use_mixed_force = 506

integer, parameter, public	use_embed = 507

integer, parameter, public	use_pwdft_force = 508

integer, parameter, public	use_nnp_force = 509

integer, parameter, public	use_ipi = 510

character(len=10), dimension(501:510), parameter, public	use_prog_name = (/ "FIST ", "QS ", "QMMM ", "QMMMX ", "EIP ", "MIXED ", "EMBED ", "SIRIUS", "NNP ", "IPI "/)

Detailed Description

Interface for the force calculations.

History: cjm, FEB-20-2001: pass variable box_ref cjm, SEPT-12-2002: major reorganization fawzi, APR-12-2003: introduced force_env cjm, FEB-27-2006: no more box_change MK, Nov. 2010: new interfaces added and others were updated

Author: CJM & JGH

Function/Subroutine Documentation

◆ force_env_retain()

subroutine, public force_env_types::force_env_retain ( type(force_env_type), pointer force_env )

retains the given force env

Parameters

force_env the force environment to retain

History: 04.2003 created [fawzi]

Author: fawzi

Note: see doc/ReferenceCounting.html

Definition at line 189 of file force_env_types.F.

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◆ force_env_release()

recursive subroutine, public force_env_types::force_env_release ( type(force_env_type), pointer force_env )

releases the given force env

Parameters

force_env the force environment to release

History: 04.2003 created [fawzi]

Author: fawzi

Note: see doc/ReferenceCounting.html

Definition at line 206 of file force_env_types.F.

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◆ force_env_get()

recursive subroutine, public force_env_types::force_env_get	(	type(force_env_type), intent(in)	force_env,
		integer, intent(out), optional	in_use,
		type(fist_environment_type), optional, pointer	fist_env,
		type(qs_environment_type), optional, pointer	qs_env,
		type(meta_env_type), optional, pointer	meta_env,
		type(fp_type), optional, pointer	fp_env,
		type(cp_subsys_type), optional, pointer	subsys,
		type(mp_para_env_type), optional, pointer	para_env,
		real(kind=dp), intent(out), optional	potential_energy,
		real(kind=dp), intent(out), optional	additional_potential,
		real(kind=dp), intent(out), optional	kinetic_energy,
		real(kind=dp), intent(out), optional	harmonic_shell,
		real(kind=dp), intent(out), optional	kinetic_shell,
		type(cell_type), optional, pointer	cell,
		type(force_env_p_type), dimension(:), optional, pointer	sub_force_env,
		type(qmmm_env_type), optional, pointer	qmmm_env,
		type(qmmmx_env_type), optional, pointer	qmmmx_env,
		type(eip_environment_type), optional, pointer	eip_env,
		type(pwdft_environment_type), optional, pointer	pwdft_env,
		type(global_environment_type), optional, pointer	globenv,
		type(section_vals_type), optional, pointer	input,
		type(section_vals_type), optional, pointer	force_env_section,
		integer, intent(out), optional	method_name_id,
		type(section_vals_type), optional, pointer	root_section,
		type(mixed_environment_type), optional, pointer	mixed_env,
		type(nnp_type), optional, pointer	nnp_env,
		type(embed_env_type), optional, pointer	embed_env,
		type(ipi_environment_type), optional, pointer	ipi_env
	)

returns various attributes about the force environment

Parameters

force_env	the force environment you what informations about
in_use	...
fist_env	...
qs_env	...
meta_env	...
fp_env	...
subsys	...
para_env	...
potential_energy	...
additional_potential	...
kinetic_energy	...
harmonic_shell	...
kinetic_shell	...
cell	...
sub_force_env	...
qmmm_env	...
qmmmx_env	...
eip_env	...
pwdft_env	...
globenv	...
input	...
force_env_section	...
method_name_id	...
root_section	...
mixed_env	...
nnp_env	...
embed_env	...
ipi_env	...

History: 04.2003 created [fawzi]

Author: fawzi

Definition at line 337 of file force_env_types.F.

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◆ force_env_get_natom()

integer function, public force_env_types::force_env_get_natom ( type(force_env_type), intent(in) force_env )

returns the number of atoms

Parameters

force_env the force_env you what information about

Returns: the number of atoms

Date: 22.11.2010 updated (MK)

Author: fawzi

Definition at line 536 of file force_env_types.F.

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◆ force_env_get_nparticle()

integer function, public force_env_types::force_env_get_nparticle ( type(force_env_type), intent(in) force_env )

returns the number of particles in a force environment

Parameters

force_env the force_env you what information about

Returns: the number of particles

Date: 22.11.2010 (MK)

Author: Matthias Krack

Definition at line 557 of file force_env_types.F.

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◆ force_env_get_frc()

subroutine, public force_env_types::force_env_get_frc	(	type(force_env_type), intent(in)	force_env,
		real(kind=dp), dimension(*), intent(out)	frc,
		integer, intent(in)	n
	)

returns the particle forces in a dimension(*) array

Parameters

force_env	the force_env you want to get the forces
frc	the array of the forces
n	...

Date: 22.11.2010 Creation

Author: Matthias Krack

Definition at line 579 of file force_env_types.F.

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◆ force_env_get_pos()

subroutine, public force_env_types::force_env_get_pos	(	type(force_env_type), intent(in)	force_env,
		real(kind=dp), dimension(*), intent(out)	pos,
		integer, intent(in)	n
	)

returns the particle positions in a dimension(*) array

Parameters

force_env	the force_env you want to get the positions
pos	the array of the positions
n	...

Date: 22.11.2010 updated (MK)

Author: fawzi

Definition at line 606 of file force_env_types.F.

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◆ force_env_get_vel()

subroutine, public force_env_types::force_env_get_vel	(	type(force_env_type), intent(in)	force_env,
		real(kind=dp), dimension(*), intent(out)	vel,
		integer, intent(in)	n
	)

returns the particle velocities in a dimension(*) array

Parameters

force_env	the force_env you want to get the velocities
vel	the array of the velocities
n	...

Date: 22.11.2010 Creation (MK)

Author: Matthias Krack

Definition at line 633 of file force_env_types.F.

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◆ force_env_set()

subroutine, public force_env_types::force_env_set	(	type(force_env_type), intent(inout)	force_env,
		type(meta_env_type), optional, pointer	meta_env,
		type(fp_type), optional, pointer	fp_env,
		type(section_vals_type), optional, pointer	force_env_section,
		integer, optional	method_name_id,
		real(kind=dp), intent(in), optional	additional_potential
	)

changes some attributes of the force_env

Parameters

force_env	the force environment where the cell should be changed
meta_env	the new meta environment
fp_env	...
force_env_section	...
method_name_id	...
additional_potential	...

History: 09.2003 created [fawzi]

Author: Fawzi Mohamed

Definition at line 664 of file force_env_types.F.

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◆ multiple_fe_list()

subroutine, public force_env_types::multiple_fe_list	(	type(section_vals_type), intent(in)	force_env_sections,
		type(section_vals_type), intent(in)	root_section,
		integer, dimension(:), pointer	i_force_eval,
		integer	nforce_eval
	)

returns the order of the multiple force_env

Parameters

force_env_sections	...
root_section	...
i_force_eval	...
nforce_eval	...

Author: teo

Definition at line 710 of file force_env_types.F.

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Variable Documentation

◆ use_fist_force

integer, parameter, public force_env_types::use_fist_force = 501

Definition at line 83 of file force_env_types.F.

◆ use_qs_force

integer, parameter, public force_env_types::use_qs_force = 502

Definition at line 83 of file force_env_types.F.

◆ use_qmmm

integer, parameter, public force_env_types::use_qmmm = 503

Definition at line 83 of file force_env_types.F.

◆ use_qmmmx

integer, parameter, public force_env_types::use_qmmmx = 504

Definition at line 83 of file force_env_types.F.

◆ use_eip_force

integer, parameter, public force_env_types::use_eip_force = 505

Definition at line 83 of file force_env_types.F.

◆ use_mixed_force

integer, parameter, public force_env_types::use_mixed_force = 506

Definition at line 83 of file force_env_types.F.

◆ use_embed

integer, parameter, public force_env_types::use_embed = 507

Definition at line 83 of file force_env_types.F.

◆ use_pwdft_force

integer, parameter, public force_env_types::use_pwdft_force = 508

Definition at line 83 of file force_env_types.F.

◆ use_nnp_force

integer, parameter, public force_env_types::use_nnp_force = 509

Definition at line 83 of file force_env_types.F.

◆ use_ipi

integer, parameter, public force_env_types::use_ipi = 510

Definition at line 83 of file force_env_types.F.

◆ use_prog_name

character(len=10), dimension(501:510), parameter, public force_env_types::use_prog_name = (/ "FIST ", "QS ", "QMMM ", "QMMMX ", "EIP ", "MIXED ", "EMBED ", "SIRIUS", "NNP ", "IPI "/)

Definition at line 94 of file force_env_types.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ force_env_retain()

◆ force_env_release()

◆ force_env_get()

◆ force_env_get_natom()

◆ force_env_get_nparticle()

◆ force_env_get_frc()

◆ force_env_get_pos()

◆ force_env_get_vel()

◆ force_env_set()

◆ multiple_fe_list()

Variable Documentation

◆ use_fist_force

◆ use_qs_force

◆ use_qmmm

◆ use_qmmmx

◆ use_eip_force

◆ use_mixed_force

◆ use_embed

◆ use_pwdft_force

◆ use_nnp_force

◆ use_ipi

◆ use_prog_name