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fleur
Commits
4e312069
Commit
4e312069
authored
Jun 25, 2018
by
Gregor Michalicek
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Fix program logic for the multiplication of exc by 0.75 in the context of the pbe0 functional
parent
042b52cb
Changes
2
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2 changed files
with
4 additions
and
8 deletions
+4
-8
vgen/vgen_xcpot.F90
vgen/vgen_xcpot.F90
+3
-0
xc-pot/excepbe.f
xc-pot/excepbe.f
+1
-8
No files found.
vgen/vgen_xcpot.F90
View file @
4e312069
...
...
@@ -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
...
...
xc-pot/excepbe.f
View file @
4e312069
...
...
@@ -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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