Interface for the force calculations. More...

Functions/Subroutines
recursive subroutine, public	force_env_calc_energy_force (force_env, calc_force, consistent_energies, skip_external_control, eval_energy_forces, require_consistent_energy_force, linres, calc_stress_tensor)
	Interface routine for force and energy calculations.

subroutine, public	force_env_calc_num_pressure (force_env, dx)
	Evaluates the stress tensor and pressure numerically.

subroutine, public	force_env_create (force_env, root_section, para_env, globenv, fist_env, qs_env, meta_env, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, force_env_section, mixed_env, embed_env, nnp_env, ipi_env)
	creates and initializes a force environment

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 (based on the work by CJM&JGH) fawzi, NOV-3-2004: reorganized interface for f77 interface

Function/Subroutine Documentation

recursive subroutine, public force_env_methods::force_env_calc_energy_force	(	type(force_env_type), pointer	force_env,
		logical, intent(in), optional	calc_force,
		logical, intent(in), optional	consistent_energies,
		logical, intent(in), optional	skip_external_control,
		logical, intent(in), optional	eval_energy_forces,
		logical, intent(in), optional	require_consistent_energy_force,
		logical, intent(in), optional	linres,
		logical, intent(in), optional	calc_stress_tensor
	)

Interface routine for force and energy calculations.

Parameters

force_env	the force_env of which you want the energy and forces
calc_force	if false the forces might be left unchanged or be invalid, no guarantees can be given. Defaults to true
consistent_energies	Performs an additional qs_ks_update_qs_env, so that the energies are appropriate to the forces, they are in the non-selfconsistent case not consistent to each other! [08.2005, TdK]
skip_external_control	...
eval_energy_forces	...
require_consistent_energy_force	...
linres	...
calc_stress_tensor	...

Definition at line 196 of file force_env_methods.F.

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subroutine, public force_env_methods::force_env_calc_num_pressure	(	type(force_env_type), pointer	force_env,
		real(kind=dp), intent(in), optional	dx
	)

Evaluates the stress tensor and pressure numerically.

Parameters

force_env	...
dx	...

History: 10.2005 created [JCS] 05.2009 Teodoro Laino [tlaino] - rewriting for general force_env

Definition at line 518 of file force_env_methods.F.

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subroutine, public force_env_methods::force_env_create	(	type(force_env_type), pointer	force_env,
		type(section_vals_type), pointer	root_section,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		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(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(section_vals_type), pointer	force_env_section,
		type(mixed_environment_type), optional, pointer	mixed_env,
		type(embed_env_type), optional, pointer	embed_env,
		type(nnp_type), optional, pointer	nnp_env,
		type(ipi_environment_type), optional, pointer	ipi_env
	)

creates and initializes a force environment

Parameters

force_env	the force env to create
root_section	...
para_env	...
globenv	...
fist_env,qs_env	exactly one of these should be associated, the one that is active
qs_env	...
meta_env	...
sub_force_env	...
qmmm_env	...
qmmmx_env	...
eip_env	...
pwdft_env	...
force_env_section	...
mixed_env	...
embed_env	...
nnp_env	...
ipi_env	...

Definition at line 728 of file force_env_methods.F.

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