Skip to content

GitLab

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

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

parent 042b52cb
Hide whitespace changes
Inline Side-by-side
Showing with 4 additions and 8 deletions
vgen/vgen_xcpot.F90
View file @ 4e312069
...@@ -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
......
xc-pot/excepbe.f
View file @ 4e312069
...@@ -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
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment