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
