shell_opt Module Reference

Functions/Subroutines
subroutine, public	optimize_shell_core (force_env, particle_set, shell_particle_set, core_particle_set, globenv, tmp, check)
	Optimize shell-core positions along an MD run.

Detailed Description

Author

Function/Subroutine Documentation

optimize_shell_core()

subroutine, public shell_opt::optimize_shell_core	(	type(force_env_type), pointer	force_env,
		type(particle_type), dimension(:), pointer	particle_set,
		type(particle_type), dimension(:), pointer	shell_particle_set,
		type(particle_type), dimension(:), pointer	core_particle_set,
		type(global_environment_type), pointer	globenv,
		type(tmp_variables_type), optional, pointer	tmp,
		logical, intent(in), optional	check
	)

Optimize shell-core positions along an MD run.

Parameters

force_env	...
particle_set	...
shell_particle_set	...
core_particle_set	...
globenv	...
tmp	...
check	...

Author

Definition at line 63 of file shell_opt.F.

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