transport.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	transport
	routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN)

Functions/Subroutines
subroutine, public	transport::transport_env_create (qs_env)
	creates the transport environment
subroutine, public	transport::transport_initialize (ks_env, transport_env, template_matrix)
	initializes the transport environment
subroutine, public	transport::external_scf_method (transport_env, matrix_s, matrix_ks, matrix_p, nelectron_spin, natoms, energy_diff, iscf, extra_scf)
	SCF calcualtion with an externally evaluated density matrix.
subroutine, public	transport::qs_scf_post_transport (qs_env)
	post scf calculations for transport