smeagol_interface.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	smeagol_interface
	CP2K+SMEAGOL interface.

Functions/Subroutines
subroutine, public	smeagol_interface::run_smeagol_bulktrans (qs_env)
	Save overlap, Kohn-Sham, electron density, and energy-density matrices of semi-infinite electrodes in SIESTA format.
subroutine, public	smeagol_interface::smeagol_shift_v_hartree (v_hartree_rspace, cell, hartreeleadsleft, hartreeleadsright, hartreeleadsbottom, vbias, zleft, zright, isexplicit_zright, isexplicit_bottom)
	Align Hatree potential of semi-infinite leads to match bulk-transport calculation and apply external electrostatic potential (bias).
subroutine, public	smeagol_interface::run_smeagol_emtrans (qs_env, last, iter, rho_ao_kp)
	Run NEGF/SMEAGOL transport calculation.