Commit 4e312069 by 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 ... @@ -166,6 +166,9 @@ CONTAINS veff%pw = vTot%pw - xcpot%get_exchange_weight() * vXC%pw veff%pw = vTot%pw - xcpot%get_exchange_weight() * vXC%pw veff%pw_w = vTot%pw_w - xcpot%get_exchange_weight() * vXC%pw_w veff%pw_w = vTot%pw_w - xcpot%get_exchange_weight() * vXC%pw_w veff%mt = vTot%mt - xcpot%get_exchange_weight() * vXC%mt 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 END IF results%te_veff = 0.0 results%te_veff = 0.0 ... ...
 ... @@ -95,14 +95,7 @@ c..... ... @@ -95,14 +95,7 @@ c..... ENDIF ! ro > smlc 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 exc(i) = xced*2 ! in ry ... ...
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