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: zeu + nlcc + gga had a small error in the US case. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13474 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2017-04-27 15:38:08 +00:00
parent d03a9c0488
commit 128ca049a4
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
PHonon/PH/addnlcc_zstar_eu_us.f90
View File

@ -79,10 +79,10 @@ SUBROUTINE addnlcc_zstar_eu_us( drhoscf )
IF ( dft_is_gradient() ) & IF ( dft_is_gradient() ) &
CALL dgradcorr (rho%of_r, grho, & CALL dgradcorr (rho%of_r, grho, &
dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, drhoscf (1,1,ipert),& dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, drhoscf (1,1,ipol),&
dfftp%nnr, nspin_mag, nspin_gga, nl, ngm, g, alat, dvaux) dfftp%nnr, nspin_mag, nspin_gga, nl, ngm, g, alat, dvaux)
if (dft_is_nonlocc()) & if (dft_is_nonlocc()) &
call dnonloccorr(rho%of_r, drhoscf (1, 1, ipert), xq, dvaux) call dnonloccorr(rho%of_r, drhoscf (1, 1, ipol), xq, dvaux)
DO is = 1, nspin_lsda DO is = 1, nspin_lsda
rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core