mirror of https://github.com/QMCPACK/qmcpack.git
38 lines
1.1 KiB
XML
38 lines
1.1 KiB
XML
<?xml version="1.0"?>
|
|
<simulation method="afqmc">
|
|
<project id="qmc_long_nm" series="0"/>
|
|
|
|
<AFQMCInfo name="info0">
|
|
<parameter name="NMO">78</parameter>
|
|
<parameter name="NAEA">24</parameter>
|
|
<parameter name="NAEB">24</parameter>
|
|
</AFQMCInfo>
|
|
|
|
<Hamiltonian name="ham0" type="SparseGeneral" info="info0">
|
|
<parameter name="filetype">hdf5</parameter>
|
|
<parameter name="filename">NiO_nm_choldump.h5</parameter>
|
|
<parameter name="cutoff_decomposition">1e-5</parameter>
|
|
</Hamiltonian>
|
|
|
|
<Wavefunction name="wfn0" info="info0">
|
|
<ImpSamp name="impsamp0" type="PureSD" init="ground">
|
|
<parameter name="filetype">none</parameter>
|
|
</ImpSamp>
|
|
</Wavefunction>
|
|
|
|
<WalkerSet name="wset0" type="distributed">
|
|
</WalkerSet>
|
|
|
|
<Propagator name="prop0" info="info0">
|
|
</Propagator>
|
|
|
|
<execute wset="wset0" ham="ham0" wfn="wfn0" prop="prop0" info="info0">
|
|
<parameter name="timestep">0.01</parameter>
|
|
<parameter name="blocks">250</parameter>
|
|
<parameter name="steps">2</parameter>
|
|
<parameter name="substeps">4</parameter>
|
|
<parameter name="nWalkers">10</parameter>
|
|
</execute>
|
|
|
|
</simulation>
|