Schema for MC data

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Schema for MC data

QMCPACK Implementation

We take a very minimalistic approach to store observables in a hdf5 file ROOT.stat.h5. Each observable is a H5Group and its name is determined by the input hamiltonian.

stat_file=(observable*)
observable=(value, value_squared, dictionary?,*)

The dimension of an observable can be anything but the first dimension denotes the sample index.
In QMCPACK, each sample is a block average of values and squared values. A number of MC steps is executed for each block.

An example of stat_file for GeH4

The hamiltonian is defined as

<hamiltonian name="h0" target="e" type="generic">
    <pairpot type="coulomb" name="Vee" source="e" target="e"/>
    <pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
      <pseudo elementType="H">
        <header symbol="H" atomic-number="1" zval="1.0"/>
        <local>
          <grid type="linear" ri="0" rf="1" npts="101"/>
        </local>
      </pseudo>
      <pseudo elementType="Ge" href="Ge.casino.pseudo.xml"/>
    </pairpot>
    <pairpot type="coulomb" name="Vii" source="i" target="i"/>
    <pairpot type="cpp" name="CorePol" source="i" target="e">
      <element name="Ge" alpha="0.7732" rb="0.9063"/>
    </pairpot>
    <estimator type="gofr" name="gofr" source="i"/>
</hamiltonian>

h5ls -r GeH4.s0000.stat.h5 lists

/CorePol                 Group
/CorePol/value           Dataset {100/Inf, 1}
/CorePol/value_squared   Dataset {100/Inf, 1}
/Kinetic                 Group
/Kinetic/value           Dataset {100/Inf, 1}
/Kinetic/value_squared   Dataset {100/Inf, 1}
/LocalECP                Group
/LocalECP/value          Dataset {100/Inf, 1}
/LocalECP/value_squared Dataset {100/Inf, 1}
/LocalEnergy             Group
/LocalEnergy/value       Dataset {100/Inf, 1}
/LocalEnergy/value_squared Dataset {100/Inf, 1}
/LocalPotential          Group
/LocalPotential/value    Dataset {100/Inf, 1}
/LocalPotential/value_squared Dataset {100/Inf, 1}
/NonLocalECP             Group
/NonLocalECP/value       Dataset {100/Inf, 1}
/NonLocalECP/value_squared Dataset {100/Inf, 1}
/Vee                     Group
/Vee/value               Dataset {100/Inf, 1}
/Vee/value_squared       Dataset {100/Inf, 1}
/Vii                     Group
/Vii/value               Dataset {100/Inf, 1}
/Vii/value_squared       Dataset {100/Inf, 1}
/gofr_e_0_0              Group
/gofr_e_0_0/cutoff       Dataset {1}
/gofr_e_0_0/delta        Dataset {1}
/gofr_e_0_0/dictionary   Dataset {1}
/gofr_e_0_0/norm_factor Dataset {20}
/gofr_e_0_0/value        Dataset {100/Inf, 20}
/gofr_e_0_0/value_squared Dataset {100/Inf, 20}
/gofr_e_0_1              Group
/gofr_e_0_1/cutoff       Dataset {1}
/gofr_e_0_1/delta        Dataset {1}
/gofr_e_0_1/dictionary   Dataset {1}
/gofr_e_0_1/norm_factor Dataset {20}
/gofr_e_0_1/value        Dataset {100/Inf, 20}
/gofr_e_0_1/value_squared Dataset {100/Inf, 20}
/gofr_e_1_1              Group
/gofr_e_1_1/cutoff       Dataset {1}
/gofr_e_1_1/delta        Dataset {1}
/gofr_e_1_1/dictionary   Dataset {1}
/gofr_e_1_1/norm_factor Dataset {20}
/gofr_e_1_1/value        Dataset {100/Inf, 20}
/gofr_e_1_1/value_squared Dataset {100/Inf, 20}
/gofr_i_e_Ge             Group
/gofr_i_e_Ge/cutoff      Dataset {1}
/gofr_i_e_Ge/delta       Dataset {1}
/gofr_i_e_Ge/dictionary Dataset {1}
/gofr_i_e_Ge/norm_factor Dataset {20}
/gofr_i_e_Ge/value       Dataset {100/Inf, 20}
/gofr_i_e_Ge/value_squared Dataset {100/Inf, 20}
/gofr_i_e_H              Group
/gofr_i_e_H/cutoff       Dataset {1}
/gofr_i_e_H/delta        Dataset {1}
/gofr_i_e_H/dictionary   Dataset {1}
/gofr_i_e_H/norm_factor Dataset {20}
/gofr_i_e_H/value        Dataset {100/Inf, 20}
/gofr_i_e_H/value_squared Dataset {100/Inf, 20}

v.1

GeH4.s000.stat.h5

(397k)

Jeongnim Kim,

Feb 12, 2010 7:49 AM

qmcpack

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