qmmmx_types Module Reference

Basic container type for QM/MM with force mixing. More...

Data Types
type	qmmmx_env_type

Functions/Subroutines
subroutine, public	qmmmx_env_get (qmmmx_env, subsys, potential_energy, kinetic_energy)
	...
subroutine, public	qmmmx_env_release (qmmmx_env)
	releases the given qmmmx_env (see doc/ReferenceCounting.html)

Detailed Description

Basic container type for QM/MM with force mixing.

Author

Ole Schuett

Function/Subroutine Documentation

qmmmx_env_get()

subroutine, public qmmmx_types::qmmmx_env_get	(	type(qmmmx_env_type), intent(in)	qmmmx_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

qmmmx_env	...
subsys	...
potential_energy	...
kinetic_energy	...

Definition at line 41 of file qmmmx_types.F.

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qmmmx_env_release()

subroutine, public qmmmx_types::qmmmx_env_release

(

type(qmmmx_env_type), intent(inout)

qmmmx_env

)

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

Parameters

qmmmx_env

the object to release

Author

Ole Schuett

Definition at line 60 of file qmmmx_types.F.

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