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.

subroutine, public	cp_rot_opt (gopt_env, x0, gopt_param, geo_section)
	Main driver to perform rotation optimization for Dimer.

Detailed Description

performs geometry optimization

Function/Subroutine Documentation

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

Definition at line 57 of file geo_opt.F.

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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

Definition at line 114 of file geo_opt.F.

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