Commit f3ddcb7a authored by Gregor Michalicek's avatar Gregor Michalicek

Repair forces as needed by GaAsMultiUForceXML test

I had to compensate the newly present diagonal term in the td%tuu,... arrays in force/force_a21.F90.
parent a166c40c
...@@ -165,10 +165,18 @@ CONTAINS ...@@ -165,10 +165,18 @@ CONTAINS
! END l2 loop ! END l2 loop
END DO END DO
!+gu 20.11.97 !+gu 20.11.97
utu = epar(l1,n)-eig(ie) in = tlmplm%ind(lm1,lm1,n,1)
utd = 0.5 IF (in.NE.-9999) THEN
dtu = 0.5 utu = -eig(ie)
dtd = utu*usdus%ddn(l1,n,jsp) utd = 0.0
dtu = 0.0
dtd = utu*usdus%ddn(l1,n,jsp)
ELSE
utu = epar(l1,n)-eig(ie)
utd = 0.5
dtu = 0.5
dtd = utu*usdus%ddn(l1,n,jsp)
END IF
DO i = 1,3 DO i = 1,3
DO natrun = natom,natom + atoms%neq(n) - 1 DO natrun = natom,natom + atoms%neq(n) - 1
a21(i,natrun) = a21(i,natrun) + 2.0*& a21(i,natrun) = a21(i,natrun) + 2.0*&
......
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