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qbox-public
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3ffc3f07
Commit
3ffc3f07
authored
Aug 05, 2018
by
Francois Gygi
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Fix -atomic_charge initialization when net_charge!=0
parent
e9973639
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BOSampleStepper.C
src/BOSampleStepper.C
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src/BOSampleStepper.C
View file @
3ffc3f07
...
...
@@ -144,6 +144,9 @@ void BOSampleStepper::initialize_density(void)
}
}
// Adjust G=0 component of the charge if net_charge is non-zero
rhopst
[
0
]
+=
s_
.
wf
.
nel
()
-
atoms
.
nel
();
// Initialize charge equally for both spins
cd_
.
rhog
[
0
]
=
rhopst
;
if
(
cd_
.
rhog
.
size
()
==
2
)
...
...
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