glbopt_callback Module Reference

Callback used by global geometry optimization schemes. More...

Functions/Subroutines
subroutine, public	glbopt_md_callback (mdctrl_data, md_env, should_stop)
	Callback used to hook into the main MD-loop. It recognizes and counts bumps in the potential energy. When MD_BUMPS_MAX is reached, the MD simulations is stoped.

Detailed Description

Callback used by global geometry optimization schemes.

Author

Ole Schuett

Function/Subroutine Documentation

glbopt_md_callback()

subroutine, public glbopt_callback::glbopt_md_callback	(	type(glbopt_mdctrl_data_type), pointer	mdctrl_data,
		type(md_environment_type), pointer	md_env,
		logical, intent(inout)	should_stop
	)

Callback used to hook into the main MD-loop. It recognizes and counts bumps in the potential energy. When MD_BUMPS_MAX is reached, the MD simulations is stoped.

Parameters

mdctrl_data	...
md_env	...
should_stop	...

Author

Ole Schuett

Definition at line 43 of file glbopt_callback.F.

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