qmmm_create Module Reference

Initialize a QM/MM calculation. More...

Functions/Subroutines
subroutine, public	qmmm_env_create (qmmm_env, root_section, para_env, globenv, force_env_section, qmmm_section, subsys_section, use_motion_section, prev_subsys, ignore_outside_box)
	... More...

Detailed Description

Initialize a QM/MM calculation.

History

5.2004 created [fawzi]

Author

Fawzi Mohamed

Function/Subroutine Documentation

qmmm_env_create()

subroutine, public qmmm_create::qmmm_env_create	(	type(qmmm_env_type), intent(out)	qmmm_env,
		type(section_vals_type), pointer	root_section,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		type(section_vals_type), pointer	force_env_section,
		type(section_vals_type), pointer	qmmm_section,
		type(section_vals_type), pointer	subsys_section,
		logical, intent(in)	use_motion_section,
		type(cp_subsys_type), optional, pointer	prev_subsys,
		logical, intent(in), optional	ignore_outside_box
	)

...

Parameters

qmmm_env	...
root_section	...
para_env	...
globenv	...
force_env_section	...
qmmm_section	...
subsys_section	...
use_motion_section	...
prev_subsys	...
ignore_outside_box	...

History

05.2004 created [fawzi]

Author

Fawzi Mohamed

Definition at line 101 of file qmmm_create.F.

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