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gopt_f77_methods.F File Reference

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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 More...
 

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_envthe geometry optimization environment
xthe position where the function should be evaluated
fthe function value
gradientthe 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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