mirror of https://github.com/QMCPACK/qmcpack.git
36 lines
1.0 KiB
XML
36 lines
1.0 KiB
XML
<?xml version="1.0"?>
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<qmcsystem>
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<particleset name="e">
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<group name="u" size="N_ELEC_HALF">
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<parameter name="charge">-1</parameter>
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<attrib name="position" datatype="posArray">
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ELEC_UP_POS
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</attrib>
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</group>
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<group name="d" size="N_ELEC_HALF">
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<parameter name="charge">-1</parameter>
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<attrib name="position" datatype="posArray">
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ELEC_DOWN_POS
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</attrib>
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</group>
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</particleset>
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<particleset name="ion0" size="N_ATOM">
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<group name="O">
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<parameter name="charge">6</parameter>
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<parameter name="valence">4</parameter>
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<parameter name="atomicnumber">8</parameter>
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</group>
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<group name="H">
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<parameter name="charge">1</parameter>
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<parameter name="valence">1</parameter>
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<parameter name="atomicnumber">1</parameter>
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</group>
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<attrib name="position" datatype="posArray">
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ATOM_POS
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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ATOM_LABEL
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</attrib>
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</particleset>
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</qmcsystem>
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