mirror of https://github.com/QMCPACK/qmcpack.git
36 lines
1.2 KiB
XML
36 lines
1.2 KiB
XML
<?xml version="1.0"?>
|
|
<qmcsystem>
|
|
<particleset name="e">
|
|
<group name="u" size="2">
|
|
<parameter name="charge">-1</parameter>
|
|
<attrib name="position" datatype="posArray">
|
|
1.0958951042e+00 5.1427708436e-01 -1.4428370103e+00
|
|
6.0611124208e-01 -1.7216487456e-01 -7.7962973208e-01
|
|
</attrib>
|
|
</group>
|
|
<group name="d" size="2">
|
|
<parameter name="charge">-1</parameter>
|
|
<attrib name="position" datatype="posArray">
|
|
-6.4575975825e-01 9.9108864642e-01 1.8564835946e-01
|
|
-7.5318592612e-02 2.7134132518e-01 -1.1765509155e+00
|
|
</attrib>
|
|
</group>
|
|
</particleset>
|
|
<particleset name="ion0" size="4">
|
|
<group name="H">
|
|
<parameter name="charge">1</parameter>
|
|
<parameter name="valence">1</parameter>
|
|
<parameter name="atomicnumber">1</parameter>
|
|
</group>
|
|
<attrib name="position" datatype="posArray">
|
|
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
|
1.8897259877e+00 0.0000000000e+00 0.0000000000e+00
|
|
0.0000000000e+00 0.0000000000e+00 2.8345889816e+00
|
|
0.0000000000e+00 0.0000000000e+00 5.6691779632e+00
|
|
</attrib>
|
|
<attrib name="ionid" datatype="stringArray">
|
|
H H H H
|
|
</attrib>
|
|
</particleset>
|
|
</qmcsystem>
|