et_coupling_proj Module Reference

calculates the electron transfer coupling elements by projection-operator approach Kondov et al. J.Phys.Chem.C 2007, 111, 11970-11981 More...

Functions/Subroutines
subroutine	release_ec_data (ec)
	Release memory allocate for electronic coupling data structures.
subroutine, public	calc_et_coupling_proj (qs_env)
	calculates the electron transfer coupling elements by projection-operator approach Kondov et al. J.Phys.Chem.C 2007, 111, 11970-11981

Detailed Description

calculates the electron transfer coupling elements by projection-operator approach Kondov et al. J.Phys.Chem.C 2007, 111, 11970-11981

Author

Z. Futera (02.2017)

Function/Subroutine Documentation

release_ec_data()

subroutine et_coupling_proj::release_ec_data

(

type(et_cpl), pointer

ec

)

Release memory allocate for electronic coupling data structures.

Parameters

ec	electronic coupling data structure

Author

Z. Futera (02.2017)

Definition at line 142 of file et_coupling_proj.F.

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calc_et_coupling_proj()

subroutine, public et_coupling_proj::calc_et_coupling_proj

(

type(qs_environment_type), pointer

qs_env

)

calculates the electron transfer coupling elements by projection-operator approach Kondov et al. J.Phys.Chem.C 2007, 111, 11970-11981

Parameters

qs_env

QuickStep environment containing all system data

Author

Z. Futera (02.2017)

Definition at line 1469 of file et_coupling_proj.F.

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