fail to write gofr in QMCpack-4.1.0

[Ch-Y Wang]

Dear developers,

I am using qmcpack-4.1.0 and have a problem of writing estimators such as gofr and density to *stat.h5. I used nexus to generate estimators (using examples given by https://github.com/QMCPACK/qmcpack/tree/develop/nexus/examples/qmcpack/rsqmc_misc/estimators):

from qmcpack_input import spindensity
sdens = spindensity(
   # dr = (0.05, 0.05, 0.05),   # Bohr units
    grid = (120,120,120),     # Alternative to dr, an NxNxN grid can be specified
    )

from qmcpack_input import gofr
gofr = gofr(type='gofr',
        name='gofr',
        num_bin = 1000,
        rmax = 10,
        )

and the corresponding dmc section is

  qmc = generate_qmcpack(
    identifier      = 'dmc',
    path            = 'silicon_est2/twist_conv/n' + str(nk),
    job             = job(nodes=4,
                          threads=1,
                          hours=1,
                          app=qmc_bin),
    input_type      = 'basic',
    system          = supercell,
    pseudos         = ['Si.ccECP.xml'],
    estimators      = [sdens,gofr],
    qmc             = 'dmc',

      # Initial VMC stuff
    vmc_warmupsteps = 8,      # Number of Equilibration steps
    vmc_blocks      = 200,    # Number of VMC blocks (To generate the DMC samples)
    vmc_steps       = 1,      # Number of VMC steps (To generate DMC samples)
    vmc_timestep    = 0.1,    # VMC Timestep (To Generate DMC samples)

      # DMC stuff
    timestep        = 0.01,   # DMC timestep
    steps           = 1,      # start with small number for large timesteps [autocorrelation]
    blocks          = 300,    # Number of DMC blocks
    total_walkers   = 512,
    dependencies    = [(convk,'orbitals'),
                         (optJ12,'jastrow')],
  )

This nexus setting output the in.xml file with estimators:

<hamiltonian>

...

</hamiltonian>
      <estimators>
         <estimator type="spindensity" name="SpinDensity">
            <parameter name="grid">
               120 120 120
            </parameter>
         </estimator>
         <estimator type="gofr" name="gofr" num_bin="1000" rmax="10"/>
      </estimators>
   </qmcsystem>
   <qmc method="vmc" move="pbyp">

---

</qmc>

If I run this dmc.in.xml file generated by nexus, I get an error message of "Fatal Error. Aborting at EstimatorManager input:unparsable <estimator> node, name: gofr type: gofr in Estimators input." I guess it is because qmcpack somehow fail to recognize gofr which defined in QMCHamiltonian. Spin density is fine since it is well defined in EstimatorManager.

Thank you for your help.