CP2K+SMEAGOL interface. More...

Functions/Subroutines
subroutine, public	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_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	run_smeagol_emtrans (qs_env, last, iter, rho_ao_kp)
	Run NEGF/SMEAGOL transport calculation.

Detailed Description

CP2K+SMEAGOL interface.

Function/Subroutine Documentation

subroutine, public smeagol_interface::run_smeagol_bulktrans ( type(qs_environment_type), pointer qs_env )

Save overlap, Kohn-Sham, electron density, and energy-density matrices of semi-infinite electrodes in SIESTA format.

Parameters

qs_env QuickStep environment

Definition at line 98 of file smeagol_interface.F.

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subroutine, public smeagol_interface::smeagol_shift_v_hartree	(	type(pw_r3d_rs_type), pointer	v_hartree_rspace,
		type(cell_type), pointer	cell,
		real(kind=dp), intent(in)	hartreeleadsleft,
		real(kind=dp), intent(in)	hartreeleadsright,
		real(kind=dp), intent(in)	hartreeleadsbottom,
		real(kind=dp), intent(in)	vbias,
		real(kind=dp), intent(in)	zleft,
		real(kind=dp), intent(in)	zright,
		logical, intent(in)	isexplicit_zright,
		logical, intent(in)	isexplicit_bottom
	)

Align Hatree potential of semi-infinite leads to match bulk-transport calculation and apply external electrostatic potential (bias).

Parameters

v_hartree_rspace	Hartree potential on a real-space 3-D grid [inout]
cell	unit cell
HartreeLeadsLeft	z-coordinate of the left lead
HartreeLeadsRight	z-coordinate of the right lead
HartreeLeadsBottom	average Hartree potential (from bulk-transport calculation) at HartreeLeadsLeft and HartreeLeadsRight
Vbias	the value of external potential to apply
zleft	starting point of external potential drop (initial value 0.5*Vbias)
zright	final point of external potential drop (final value -0.5*Vbias)
isexplicit_zright	whether zright has beed provided explicitly via the input file. If not, use the cell boundary.
isexplicit_bottom	whether the reference Hatree potential for bulk regions has been provided explicitly via the input file. If not, do not align the potential at all (instead of aligning it to 0 which is incorrect).

Note: This routine assumes that the lattice vector 'k' coincides with z-axis

Definition at line 523 of file smeagol_interface.F.

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subroutine, public smeagol_interface::run_smeagol_emtrans	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	last,
		integer, intent(in)	iter,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	rho_ao_kp
	)

Run NEGF/SMEAGOL transport calculation.

Parameters

qs_env	QuickStep environment
last	converged SCF iterations; compute NEGF properties [in]
iter	index of the current iteration [in]
rho_ao_kp	refined electron density; to be mixed with electron density from the previous SCF iteration [out]

Definition at line 627 of file smeagol_interface.F.

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