from nexus import generate_physical_system from nexus import generate_quantum_package # note: you must source the QP config file before running this script # source /home/ubuntu/apps/qp2/quantum_package.rc settings( results='', status_only=0, generate_only=0, sleep=3, machine='ws16', qprc='/home/ubuntu/apps/qp2/quantum_package.rc', ) scf_job = job(cores=16, threads=16) system = generate_physical_system(structure='H2O.xyz', ) scf = generate_quantum_package( identifier='hf', # log output goes to hf.out path='h2o_ae_hf', # directory to run in job=scf_job, system=system, prefix='h2o', # create/use h2o.ezfio run_type='scf', # qprun scf h2o.ezfio ao_basis='cc-pvtz', # use cc-pvtz basis ) run_project()
qprc = \ '/home/ubuntu/apps/qp2/quantum_package.rc', ) scf_job = job(cores=16, threads=16) c4q_job = job(cores=1) qmc_job = job(cores=16, threads=16) system = generate_physical_system(structure='H2O.xyz', ) # perform Hartree-Fock scf = generate_quantum_package( identifier='hf', # log output goes to hf.out path='H2O/hf', # directory to run in job=scf_job, system=system, prefix='h2o', # create/use h2o.ezfio run_type='scf', # qprun scf h2o.ezfio ao_basis='cc-pvtz', # use cc-pvtz basis save_for_qmcpack=True, # write h5 file for qmcpack ) # convert orbitals to QMCPACK format c4q = generate_convert4qmc( identifier='c4q', path='H2O/hf', job=c4q_job, hdf5=True, # use hdf5 format dependencies=(scf, 'orbitals'), ) # calculate cusp correction
net_spin = 2, ) # path, job, system details are shared across runs qp_shared = dict( path = 'O_dimer/selci', job = qp_job, system = dimer, prefix = 'fci', # single shared ezfio ) # run Hartree-Fock scf = generate_quantum_package( identifier = 'scf', run_type = 'scf', ao_basis = 'aug-cc-pvdz', io_ao_two_e_integrals = 'Write', four_idx_transform = True, **qp_shared ) # initial selected CI run fci0 = generate_quantum_package( identifier = 'fci0', run_type = 'fci', n_det_max = 5000, save_natorb = True, four_idx_transform = True, dependencies = (scf,'other'), **qp_shared )
net_spin=2, ) # path, job, system details are shared across runs qp_shared = dict( path='O_dimer_selected_CI', job=qp_job, system=dimer, prefix='fci', # single shared ezfio, rsync if different ) # run Hartree-Fock scf = generate_quantum_package( identifier='scf', run_type='scf', ao_basis='aug-cc-pvdz', io_ao_two_e_integrals='Write', # write 2e integrals four_idx_transform=True, # compute 2e integrals **qp_shared) # initial selected CI run fci0 = generate_quantum_package( identifier='fci0', run_type='fci', n_det_max=5000, # max determinant count save_natorb=True, # write natural orbitals four_idx_transform=True, # compute 2e integrals dependencies=(scf, 'other'), **qp_shared) # final selected CI based on natural orbitals