) # 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),