qmmm_types Module Reference

Basic container type for QM/MM. More...

Functions/Subroutines
subroutine, public	qmmm_env_get (qmmm_env, subsys, potential_energy, kinetic_energy)
	... More...
subroutine, public	qmmm_env_release (qmmm_env)
	releases the given qmmm_env (see doc/ReferenceCounting.html) More...

Detailed Description

Basic container type for QM/MM.

Author

Ole Schuett

Function/Subroutine Documentation

qmmm_env_get()

subroutine, public qmmm_types::qmmm_env_get	(	type(qmmm_env_type), intent(in)	qmmm_env,
		type(cp_subsys_type), optional, pointer	subsys,
		real(kind=dp), intent(out), optional	potential_energy,
		real(kind=dp), intent(out), optional	kinetic_energy
	)

...

Parameters

qmmm_env	...
subsys	...
potential_energy	...
kinetic_energy	...

Definition at line 49 of file qmmm_types.F.

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qmmm_env_release()

subroutine, public qmmm_types::qmmm_env_release

(

type(qmmm_env_type), intent(inout)

qmmm_env

)

releases the given qmmm_env (see doc/ReferenceCounting.html)

Parameters

qmmm_env

the object to release

Author

Ole Schuett

Definition at line 80 of file qmmm_types.F.

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