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The printed HOMO LUMO levels were not correct with fixed occupations. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2680 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2006-01-03 15:13:22 +00:00
parent 001aa68a99
commit 189444258a
1 changed files with 31 additions and 7 deletions
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38
PW/electrons.f90
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@ -36,6 +36,7 @@ SUBROUTINE electrons()
USE ktetra, ONLY : ltetra, ntetra, tetra
USE vlocal, ONLY : strf, vnew
USE wvfct, ONLY : nbnd, et, gamma_only, wg,npwx
USE fixed_occ, ONLY : f_inp, tfixed_occ
USE ener, ONLY : etot, eband, deband, ehart, vtxc, etxc, &
etxcc, ewld, demet, ef, ef_up, ef_dw
USE scf, ONLY : rho, vr, vltot, vrs, rho_core
@ -82,6 +83,7 @@ SUBROUTINE electrons()
is, &! counter on spins
ig, &! counter on G-vectors
ik, &! counter on k points
kbnd, &! counter on bands
ibnd, &! counter on bands
idum, &! dummy counter on iterations
iter, &! counter on iterations
@ -493,10 +495,21 @@ SUBROUTINE electrons()
END IF
ELSE
!
IF ( nspin == 1 ) THEN
ibnd = NINT( nelec ) / 2.D0
IF ( tfixed_occ ) THEN
ibnd = 0
DO kbnd=1,nbnd
IF (nspin==1.OR.nspin==4) THEN
IF (f_inp(kbnd,1)>0.d0) ibnd=kbnd
ELSE
IF (f_inp(kbnd,1)>0.d0.OR.f_inp(kbnd,2)>0.d0) ibnd=kbnd
END IF
END DO
ELSE
ibnd = NINT( nelec )
IF ( nspin == 1 ) THEN
ibnd = NINT( nelec ) / 2.D0
ELSE
ibnd = NINT( nelec )
END IF
END IF
!
IF ( ionode .AND. nbnd > ibnd ) THEN
@ -797,12 +810,23 @@ SUBROUTINE electrons()
!
WRITE( stdout, 9040 ) ef * rytoev
!
ELSE
ELSE
!
IF ( nspin == 1 ) THEN
ibnd = nint (nelec) / 2.d0
IF ( tfixed_occ ) THEN
ibnd = 0
DO kbnd=1,nbnd
IF (nspin==1.OR.nspin==4) THEN
IF (f_inp(kbnd,1)>0.d0) ibnd=kbnd
ELSE
IF (f_inp(kbnd,1)>0.d0.OR.f_inp(kbnd,2)>0.d0) ibnd=kbnd
END IF
END DO
ELSE
ibnd = nint (nelec)
IF ( nspin == 1 ) THEN
ibnd = nint (nelec) / 2.d0
ELSE
ibnd = nint (nelec)
END IF
END IF
!
IF ( ionode .AND. nbnd > ibnd ) THEN