gopt_f77_methods.F File Reference

#include "../base/base_uses.f90"

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Functions/Subroutines
subroutine	cp_eval_at (gopt_env, x, f, gradient, master, final_evaluation, para_env)
	evaluete the potential energy and its gradients using an array with same dimension as the particle_set

Function/Subroutine Documentation

cp_eval_at()

subroutine cp_eval_at	(	type(gopt_f_type), pointer	gopt_env,
		real(kind=dp), dimension(:), pointer	x,
		real(kind=dp), intent(out), optional	f,
		real(kind=dp), dimension(:), optional, pointer	gradient,
		integer, intent(in)	master,
		logical, intent(in), optional	final_evaluation,
		type(mp_para_env_type), pointer	para_env
	)

evaluete the potential energy and its gradients using an array with same dimension as the particle_set

Parameters

gopt_env	the geometry optimization environment
x	the position where the function should be evaluated
f	the function value
gradient	the value of its gradient
master	...
final_evaluation	...
para_env	...

History

CELL OPTIMIZATION: Teodoro Laino [tlaino] - University of Zurich - 03.2008 07.2020 Pierre Cazade [pcazade] Space Group Symmetry

Author

Teodoro Laino [tlaino] - University of Zurich - 01.2008

Definition at line 23 of file gopt_f77_methods.F.

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