)
# convert orbitals and multidet to QMCPACK format
c4q = generate_convert4qmc(
identifier = 'c4q',
path = 'O_dimer/selci',
job = c4q_job,
hdf5 = True,
dependencies = (fci,'orbitals'),
)
# calculate cusp correction
cc = generate_cusp_correction(
identifier = 'cusp',
path = 'O_dimer/cuspcorr',
job = qmc_job,
system = dimer,
dependencies = (c4q,'orbitals'),
)
# optimize 2-body Jastrow
optJ2 = generate_qmcpack(
block = True,
identifier = 'opt',
path = 'O_dimer/optJ2',
job = qmc_job,
system = dimer,
J2 = True,
qmc = 'opt',
minmethod = 'oneshiftonly',
init_cycles = 3,
# convert orbitals to QMCPACK format
c4q = generate_convert4qmc(
identifier = 'c4q',
path = 'H2O/hf',
job = job(cores=1),
no_jastrow = True,
hdf5 = True, # use hdf5 format
dependencies = (scf,'orbitals'),
)
# calculate cusp correction
cc = generate_cusp_correction(
identifier = 'cusp',
path = 'H2O/cuspcorr',
job = job(cores=16,threads=16),
system = system,
dependencies = (c4q,'orbitals'),
)
# collect dependencies relating to orbitals
orbdeps = [(c4q,'particles'), # pyscf changes particle positions
(c4q,'orbitals' ),
(cc ,'cuspcorr' )]
# optimize 2-body Jastrow
optJ2 = generate_qmcpack(
block = True,
identifier = 'opt',
path = 'H2O/optJ2',
job = job(cores=16),
