et_coupling_proj.F File Reference

#include "./base/base_uses.f90"

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

Functions/Subroutines
subroutine	et_coupling_proj::release_ec_data (ec)
	Release memory allocate for electronic coupling data structures.
subroutine, public	et_coupling_proj::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