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

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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