geo_opt Module Reference

performs geometry optimization More...

Functions/Subroutines
subroutine, public	cp_geo_opt (force_env, globenv, eval_opt_geo, rm_restart_info)
	Main driver to perform geometry optimization. More...
subroutine, public	cp_rot_opt (gopt_env, x0, gopt_param, geo_section)
	Main driver to perform rotation optimization for Dimer. More...

Detailed Description

performs geometry optimization

History

none

Function/Subroutine Documentation

cp_geo_opt()

subroutine, public geo_opt::cp_geo_opt	(	type(force_env_type), pointer	force_env,
		type(global_environment_type), pointer	globenv,
		logical, intent(in), optional	eval_opt_geo,
		logical, intent(in), optional	rm_restart_info
	)

Main driver to perform geometry optimization.

Parameters

force_env	...
globenv	...
eval_opt_geo	...
rm_restart_info	...

Definition at line 57 of file geo_opt.F.

Here is the call graph for this function:

Here is the caller graph for this function:

cp_rot_opt()

subroutine, public geo_opt::cp_rot_opt	(	type(gopt_f_type), pointer	gopt_env,
		real(kind=dp), dimension(:), pointer	x0,
		type(gopt_param_type), pointer	gopt_param,
		type(section_vals_type), pointer	geo_section
	)

Main driver to perform rotation optimization for Dimer.

Parameters

gopt_env	...
x0	...
gopt_param	...
geo_section	...

Definition at line 114 of file geo_opt.F.

Here is the call graph for this function:

Here is the caller graph for this function: