scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Bug fix: the noncolinear pwcond was not working with scalar relativistic 

norm conserving PP.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3495 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2006-10-26 09:45:54 +00:00
parent c6db9a55a9
commit 6bd0edb4b5
1 changed files with 5 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
PWCOND/init_orbitals.f90
View File

@ -295,11 +295,13 @@ subroutine init_orbitals (zlen, bd1, bd2, z, nrz, rsph, lsr)
enddo
else
if (noncolin) then
do is = 1, nspin
zpseu_nc(1,iorb,iorb,is)=dion(ib,ib,nt)
enddo
zpseu_nc(1,iorb,iorb,:)=(0.d0,0.d0)
zpseu_nc(2,iorb,iorb,:)=(0.d0,0.d0)
zpseu_nc(1,iorb,iorb,1)=dion(ib,ib,nt)
zpseu_nc(1,iorb,iorb,4)=dion(ib,ib,nt)
else
zpseu(1,iorb,iorb)=dion(ib,ib,nt)
zpseu(2,iorb,iorb)=0.d0
endif
endif
enddo