qs_ks_qmmm_types Module Reference

Data Types
type	qs_ks_qmmm_env_type
	calculation environment to calculate the ks_qmmm matrix, holds the QM/MM potential and all the needed variables to compute the QM/MM electrostatic 1-electron ks matrix assumes that the core hamiltonian and energy are up to date. v_metal_rspace is the potential at the metal sites within the image charge approach More...

Functions/Subroutines
subroutine, public	qs_ks_qmmm_release (ks_qmmm_env)
	releases the ks_qmmm_env (see doc/ReferenceCounting.html)

Detailed Description

History

05.2004 [tlaino]

Author

Teodoro Laino

Function/Subroutine Documentation

qs_ks_qmmm_release()

subroutine, public qs_ks_qmmm_types::qs_ks_qmmm_release

(

type(qs_ks_qmmm_env_type), intent(inout)

ks_qmmm_env

)

releases the ks_qmmm_env (see doc/ReferenceCounting.html)

Parameters

ks_qmmm_env

the ks_qmmm_env to be released

History

05.2004 created [tlaino]

Author

Teodoro Laino

Definition at line 67 of file qs_ks_qmmm_types.F.

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