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211d894b
Commit
211d894b
authored
Jun 13, 2019
by
Francois Gygi
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Fix Harris-Foulkes estimate for NLCC when nspin=2
parent
1d854854
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EnergyFunctional.C
src/EnergyFunctional.C
+2
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src/EnergyFunctional.C
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211d894b
...
...
@@ -294,7 +294,8 @@ void EnergyFunctional::update_vhxc(bool compute_stress, bool update_vh,
sum
-=
real
(
conj
(
vxc_g
[
0
])
*
rh
[
0
]);
double
tsum
=
0
.
0
;
MPI_Allreduce
(
&
sum
,
&
tsum
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
vbasis_
->
comm
());
dxc_
+=
tsum
;
// factor nspin: rhocore_g contains half the core charge if nspin == 2
dxc_
+=
wf
.
nspin
()
*
tsum
;
}
tmap
[
"exc"
].
stop
();
...
...
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