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fixing noncolinear magnetic scf !! 

a temporary  if clause erroneosly commited  in the develop branch was driving
the scf crazy

 Changes to be committed:

	modified:   PW/src/gradcorr.f90
This commit is contained in:
Pietro Delugas 2019-11-01 10:55:17 +01:00
parent f8e5811fdb
commit 49250a2bcf
1 changed files with 2 additions and 30 deletions
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32
PW/src/gradcorr.f90
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@ -148,37 +148,9 @@ SUBROUTINE gradcorr( rho, rhog, rho_core, rhog_core, etxc, vtxc, v )
! ... spin-polarised case
!
ALLOCATE( v2c_ud(dfftp%nnr) )
!
!
IF ( .NOT. igcc_is_lyp() .AND. (nspin==4 .AND. domag) ) THEN
!
ALLOCATE( rh(dfftp%nnr), zeta(dfftp%nnr) )
!
rh = rhoaux(:,1) + rhoaux(:,2)
!
DO is = 1, 2
grho2(:,is) = grho(1,:,is)**2 + grho(2,:,is)**2 + grho(3,:,is)**2
ENDDO
!
CALL gcx_spin( dfftp%nnr, rhoaux, grho2, sx, v1x, v2x )
!
zeta = ABS(zeta) * segni(:)
!
grho2(:,1) = ( grho(1,:,1) + grho(1,:,2) )**2 + &
( grho(2,:,1) + grho(2,:,2) )**2 + &
( grho(3,:,1) + grho(3,:,2) )**2
!
CALL gcc_spin( dfftp%nnr, rh, zeta, grho2(:,1), sc, v1c, v2c(:,1) )
!
v2c(:,2) = v2c(:,1)
v2c_ud(:) = v2c(:,1)
!
DEALLOCATE( rh, zeta )
!
ELSE
!
CALL xc_gcx( dfftp%nnr, nspin0, rhoaux, grho, sx, sc, v1x, v2x, v1c, v2c, v2c_ud )
!
ENDIF
CALL xc_gcx( dfftp%nnr, nspin0, rhoaux, grho, sx, sc, v1x, v2x, v1c, v2c, v2c_ud )
!
v = v + e2*( v1x + v1c )
!