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Total transmission is multiplied by 2 in the spin-unpolarized case (A.Smogunov) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1658 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
smogunov 2005-02-24 10:46:34 +00:00
parent 59a9ddaa99
commit ade6db7fba
1 changed files with 15 additions and 5 deletions
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20
PWCOND/transmit.f90
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@ -16,9 +16,9 @@ subroutine transmit(ik, ien)
! !
#include "f_defs.h" #include "f_defs.h"
USE io_global, ONLY : stdout USE io_global, ONLY : stdout
USE uspp_param, ONLY : tvanp use lsda_mod, only: nspin
USE noncollin_module, ONLY : noncolin, npol USE noncollin_module, ONLY : noncolin, npol
use pwcom use spin_orb, only : lspinorb
use cond use cond
implicit none implicit none
@ -37,7 +37,7 @@ implicit none
if(nchanl*nchanr.eq.0) then if(nchanl*nchanr.eq.0) then
tk = 0.d0 tk = 0.d0
WRITE( stdout,'(a20, 2f12.7)') 'E-Ef(ev), TOTAL T = ', & WRITE( stdout,'(a24, 2f12.7)') 'E-Ef(ev), T = ', &
eev, tk eev, tk
return return
endif endif
@ -232,9 +232,19 @@ implicit none
enddo enddo
tk=tk+eigen(n) tk=tk+eigen(n)
enddo enddo
WRITE( stdout,'(a20, 2f12.7)') 'E-Ef(ev), TOTAL T = ', eev, tk
! !
! To add to the total transmission ! Output of T(k) on a general file
!
if (nspin.eq.1) then
tk = 2.d0*tk
WRITE(stdout,'(a24, 2f12.7)') 'E-Ef(ev), T(x2 spins) = ',eev,tk
else
WRITE(stdout,'(a24, 2f12.7)') 'E-Ef(ev), T = ',eev,tk
endif
!
! To add T(k) to the total T
! !
tran_tot(ien) = tran_tot(ien) + wkpt(ik)*tk tran_tot(ien) = tran_tot(ien) + wkpt(ik)*tk