mirror of https://github.com/QMCPACK/qmcpack.git
37 lines
1.1 KiB
XML
37 lines
1.1 KiB
XML
<?xml version="1.0"?>
|
|
<qmcsystem>
|
|
<particleset name="ion0" size="3">
|
|
<group name="C">
|
|
<parameter name="charge">6</parameter>
|
|
<parameter name="valence">6</parameter>
|
|
<parameter name="atomicnumber">6</parameter>
|
|
</group>
|
|
<group name="N">
|
|
<parameter name="charge">7</parameter>
|
|
<parameter name="valence">7</parameter>
|
|
<parameter name="atomicnumber">7</parameter>
|
|
</group>
|
|
<group name="H">
|
|
<parameter name="charge">1</parameter>
|
|
<parameter name="valence">1</parameter>
|
|
<parameter name="atomicnumber">1</parameter>
|
|
</group>
|
|
<attrib name="position" datatype="posArray">
|
|
1.8347707842e+00 -1.4380775084e-01 -1.2169881020e-01
|
|
-3.3187723932e-01 -1.4380836170e-01 -1.2169813853e-01
|
|
3.8512674839e+00 -1.4380836170e-01 -1.2169813853e-01
|
|
</attrib>
|
|
<attrib name="ionid" datatype="stringArray">
|
|
C N H
|
|
</attrib>
|
|
</particleset>
|
|
<particleset name="e" random="yes" randomsrc="ion0">
|
|
<group name="u" size="7">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
<group name="d" size="7">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
</particleset>
|
|
</qmcsystem>
|