qmcpack/tests/molecules/H2O_dimer_sep_pp/qmc_ref

generate.sh can be used to generate the wavefunction and all the input files
for any amount of H2O molecules sitting far apart on a line.
It starts from the H2O example with orbitals generated from Gamess.
Since there are only 4 orbitals occupied, we took only the first 4 listed in file band1-4.
Each water molecule contributes 4 orbitals by filling the molecular orbital coefficients
of its basis with band 1-4 and other basis with zero.
For the initial electron configuration, 4 electrons are placed around each water molecule.

MIN_SIZE is the minimal number of molecules.
MAX_SIZE is the maximal number of molecules.
DIS is the distance between molecules, in bohr as QMCPACK.

The following files are taken by generate.sh
elec_down_pos
elec_up_pos
atom_pos
band0
band1
band2
band3
band4
H2O.empty.wfs.xml
H2O.empty.ptcl.xml

dmc_no/v0/v1.dat are the reference data.