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Commit 2261e8e6 authored by Matthias Redies's avatar Matthias Redies
Browse files

1. Bug: just because grad is 0 doesn't mean lapl is 0. 2. index bug

parent e54725fd
...@@ -106,7 +106,6 @@ CONTAINS ...@@ -106,7 +106,6 @@ CONTAINS
INTEGER:: i INTEGER:: i
IF (SIZE(v_xc,2)==1) THEN !Single spin IF (SIZE(v_xc,2)==1) THEN !Single spin
DO i=1,SIZE(v_xc,1) !loop over points DO i=1,SIZE(v_xc,1) !loop over points
IF (ALL(ABS(grad%gr(:,i,1))<1E-10)) CYCLE
v_xc(i,1)=v_xc(i,1)-2*dot_PRODUCT(grad_sigma%gr(:,i,1),grad%gr(:,i,1))-2*vsigma(i,1)*grad%laplace(i,1) v_xc(i,1)=v_xc(i,1)-2*dot_PRODUCT(grad_sigma%gr(:,i,1),grad%gr(:,i,1))-2*vsigma(i,1)*grad%laplace(i,1)
ENDDO ENDDO
ELSE !two spins ELSE !two spins
......
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