Commit 1ffcc412 authored by Gregor Michalicek's avatar Gregor Michalicek

Fix calculation of xc energy density for PBE0

parent 56430865
......@@ -167,9 +167,6 @@ CONTAINS
veff%pw = vTot%pw - xcpot%get_exchange_weight()*vx%pw
veff%pw_w = vTot%pw_w - xcpot%get_exchange_weight()*vx%pw_w
veff%mt = vTot%mt - xcpot%get_exchange_weight()*vx%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
DO ispin = 1, input%jspins
......
......@@ -94,7 +94,12 @@ CONTAINS
ENDIF ! ro > smlc
xced = (xedl+cedl+xedg+cedg)
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
exc(i) = xced*2 ! in ry
......
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