Two-body Jastrow Issue

Default.h5

Default.qmc.in-wfj.xml

<?xml version="1.0"?>
<simulation>
  <!--
 
Example QMCPACK input file produced by convert4qmc
 
It is recommend to start with only the initial VMC block and adjust
parameters based on the measured energies, variance, and statistics.

-->
  <!--Name and Series number of the project.-->
  <project id="Default" series="0"/>
  <!--Link to the location of the Atomic Coordinates and the location of the Wavefunction.-->
  <include href="Default.structure.xml"/>
  <include href="Default.wfj.xml"/>
  <!--Hamiltonian of the system.
-->
  <hamiltonian name="h0" type="generic" target="e">
    <pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
    <pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
    <pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
  </hamiltonian>
  <!--
 
Example initial VMC to measure initial energy and variance 

-->
  <qmc method="vmc" move="pbyp" checkpoint="-1">
    <estimator name="LocalEnergy" hdf5="no"/>
    <parameter name="warmupSteps">100</parameter>
    <parameter name="blocks">20</parameter>
    <parameter name="steps">50</parameter>
    <parameter name="substeps">8</parameter>
    <parameter name="timestep">0.5</parameter>
    <parameter name="usedrift">no</parameter>
  </qmc>
  <!--
 
Example initial VMC optimization 
 
Number of steps required will be computed from total requested sample 
count and total number of walkers 

-->
  <loop max="4">
    <qmc method="linear" move="pbyp" checkpoint="-1">
      <estimator name="LocalEnergy" hdf5="no"/>
      <parameter name="warmupSteps">100</parameter>
      <parameter name="blocks">20</parameter>
      <parameter name="timestep">0.5</parameter>
      <parameter name="walkers">1</parameter>
      <parameter name="samples">16000</parameter>
      <parameter name="substeps">4</parameter>
      <parameter name="usedrift">no</parameter>
      <parameter name="MinMethod">OneShiftOnly</parameter>
      <parameter name="minwalkers">0.0001</parameter>
    </qmc>
  </loop>
  <!--
 
Example follow-up VMC optimization using more samples for greater accuracy

-->
  <loop max="10">
    <qmc method="linear" move="pbyp" checkpoint="-1">
      <estimator name="LocalEnergy" hdf5="no"/>
      <parameter name="warmupSteps">100</parameter>
      <parameter name="blocks">20</parameter>
      <parameter name="timestep">0.5</parameter>
      <parameter name="walkers">1</parameter>
      <parameter name="samples">64000</parameter>
      <parameter name="substeps">4</parameter>
      <parameter name="usedrift">no</parameter>
      <parameter name="MinMethod">OneShiftOnly</parameter>
      <parameter name="minwalkers">0.3</parameter>
    </qmc>
  </loop>
</simulation>

Default.structure.xml

<?xml version="1.0"?>
<qmcsystem>
  <particleset name="ion0" size="3">
    <group name="O">
      <parameter name="charge">8</parameter>
      <parameter name="valence">8</parameter>
      <parameter name="atomicnumber">8</parameter>
    </group>
    <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
  1.4304631499e+00  0.0000000000e+00 -1.1071436712e+00
 -1.4304631499e+00  0.0000000000e+00 -1.1071436712e+00
</attrib>
    <attrib name="ionid" datatype="stringArray">
 O H H 
</attrib>
  </particleset>
  <particleset name="e" random="yes" randomsrc="ion0">
    <group name="u" size="5">
      <parameter name="charge">-1</parameter>
    </group>
    <group name="d" size="5">
      <parameter name="charge">-1</parameter>
    </group>
  </particleset>
</qmcsystem>

Default.wfj.xml

<?xml version="1.0"?>
<qmcsystem>
  <wavefunction name="psi0" target="e">
    <determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="yes" href="Default.h5">
      <slaterdeterminant>
        <determinant id="updet" size="5" cuspInfo="../updet.cuspInfo.xml">
          <occupation mode="ground"/>
          <coefficient size="58" spindataset="0"/>
        </determinant>
        <determinant id="downdet" size="5" cuspInfo="../downdet.cuspInfo.xml">
          <occupation mode="ground"/>
          <coefficient size="58" spindataset="0"/>
        </determinant>
      </slaterdeterminant>
    </determinantset>
    <jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
      <correlation rcut="10" size="2" speciesA="u" speciesB="u">
        <coefficients id="uu" type="Array" optimize="yes" >0.0 0.0 </coefficients>
      </correlation>
      <correlation rcut="10" size="2" speciesA="u" speciesB="d">
        <coefficients id="ud" type="Array" optimize="no" >0.0 0.0 </coefficients>
      </correlation>
    </jastrow>
  </wavefunction>
</qmcsystem>

h2o.py

from pyscf import gto, scf
import numpy as np
from PyscfToQmcpack import savetoqmcpack


mol = gto.Mole()
mol.verbose = 1
# mol.output = 'out_h2o'
mol.atom = """
O   0.0000000 0.0000000  0.0000000,
H   0.7569685 0.0000000 -0.5858752,
H  -0.7569685 0.0000000 -0.5858752"""
mol.symmetry = 0
mol.unit = "Angstrom"
#mol.cart=True
mol.basis={ "O": gto.basis.parse('''
    O    S
      1.533000E+04           5.080000E-04          -1.150000E-04           0.000000E+00           0.000000E+00
      2.299000E+03           3.929000E-03          -8.950000E-04           0.000000E+00           0.000000E+00
      5.224000E+02           2.024300E-02          -4.636000E-03           0.000000E+00           0.000000E+00
      1.473000E+02           7.918100E-02          -1.872400E-02           0.000000E+00           0.000000E+00
      4.755000E+01           2.306870E-01          -5.846300E-02           0.000000E+00           0.000000E+00
      1.676000E+01           4.331180E-01          -1.364630E-01           0.000000E+00           0.000000E+00
      6.207000E+00           3.502600E-01          -1.757400E-01           0.000000E+00           0.000000E+00
      6.882000E-01          -8.154000E-03           6.034180E-01           0.000000E+00           0.000000E+00
      1.752000E+00           0.0000000E+00          0.0000000E+00          1.000000E+00           0.000000E+00
      2.384000E-01           0.0000000E+00          0.0000000E+00          0.000000E+00           1.000000E+00
O    P
      3.446000E+01           1.592800E-02           0.000000E+00           0.000000E+00
      7.749000E+00           9.974000E-02           0.000000E+00           0.000000E+00
      2.280000E+00           3.104920E-01           0.000000E+00           0.000000E+00
      7.156000E-01           0.0000000E+00          1.000000E+00           0.000000E+00
      2.140000E-01           0.0000000E+00          0.000000E+00           1.000000E+00
O    D
      2.314000E+00           1.000000E+00           0.000000E+00
      6.450000E-01           0.000000E+00           1.000000E+00
O    F
      1.428000E+00           1.0000000
'''),
"H" : gto.basis.parse('''
    H    S
      3.387000E+01           6.068000E-03           0.000000E+00           0.000000E+00
      5.095000E+00           4.530800E-02           0.000000E+00           0.000000E+00
      1.159000E+00           2.028220E-01           0.000000E+00           0.000000E+00
      3.258000E-01           0.0000000E+00          1.000000E+00           0.000000E+00
      1.027000E-01           0.0000000E+00          0.000000E+00           1.000000E+00
H    P
      1.407000E+00           1.000000E+00           0.000000E+00
      3.880000E-01           0.000000E+00           1.000000E+00
H    D
      1.057000E+00           1.0000000
    ''')}
mol.cart=False
mol.build()

myhf = scf.RHF(mol)
b = myhf.get_hcore()
myhf.run()
print(myhf.e_tot)

from pyscf.scf.chkfile import dump_scf
dump_scf(mol, 'h2o.chk', myhf.e_tot, myhf.mo_energy, myhf.mo_coeff, myhf.mo_coeff)

savetoqmcpack(mol, myhf)