Commit 4e312069 authored by Gregor Michalicek's avatar Gregor Michalicek

Fix program logic for the multiplication of exc by 0.75 in the context of the pbe0 functional

parent 042b52cb
......@@ -166,6 +166,9 @@ CONTAINS
veff%pw = vTot%pw - xcpot%get_exchange_weight() * vXC%pw
veff%pw_w = vTot%pw_w - xcpot%get_exchange_weight() * vXC%pw_w
veff%mt = vTot%mt - xcpot%get_exchange_weight() * vXC%mt
exc%pw = exc%pw - xcpot%get_exchange_weight() * exc%pw
exc%pw_w = exc%pw_w - xcpot%get_exchange_weight() * exc%pw_w
exc%mt = exc%mt - xcpot%get_exchange_weight() * exc%mt
END IF
results%te_veff = 0.0
......
......@@ -95,14 +95,7 @@ c.....
ENDIF ! ro > smlc
IF( xcpot%is_pbe0 ) THEN
!pbe0: weight exchange energy with factor 0.75
xced = (0.75*xedl+cedl+0.75*xedg+cedg)
ELSE
xced = (xedl+cedl+xedg+cedg)
END IF
xced = (xedl+cedl+xedg+cedg)
exc(i) = xced*2 ! in ry
......
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