settings(
results='',
sleep=3,
machine='ws16',
)
system = generate_physical_system(structure='H2O.xyz', )
scf = generate_pyscf(
identifier='scf', # log output goes to scf.out
path='h2o_ae_hf', # directory to run in
job=job(serial=True), # pyscf must run serially
template='./scf_template.py', # pyscf template file
system=system,
mole=obj( # used to make Mole() inputs
verbose=5,
basis='ccpvtz',
symmetry=True,
),
save_qmc=True, # save wfn data for qmcpack
)
c4q = generate_convert4qmc(
identifier='c4q',
path='h2o_ae_hf',
job=job(cores=1),
no_jastrow=True,
dependencies=(scf, 'orbitals'),
)
elem_pos = '''
C 0.0000 0.0000 0.0000
C 0.8925 0.8925 0.8925
''',
kgrid = (1,1,1),
kshift = (0,0,0),
C = 4,
)
scf = generate_pyscf(
identifier = 'scf', # log output goes to scf.out
path = 'diamond_pp_dft_gamma', # directory to run in
job = job(serial=True,threads=16),# pyscf must run w/o mpi
template = './dft_template.py', # pyscf template file
system = system,
cell = obj( # used to make Cell() inputs
basis = 'bfd-vdz',
ecp = 'bfd',
drop_exponent = 0.1,
verbose = 5,
),
save_qmc = True, # save wfn data for qmcpack
)
c4q = generate_convert4qmc(
identifier = 'c4q',
path = 'diamond_pp_dft_gamma',
job = job(cores=1),
no_jastrow = True,
dependencies = (scf,'orbitals'),
)
system = generate_physical_system(
units='A',
elem_pos='''
C 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 1.10850000
H 1.04510382 0.00000000 -0.36950000
H -0.52255191 0.90508646 -0.36950000
H -0.52255191 -0.90508646 -0.36950000
''',
)
scf = generate_pyscf(
identifier='scf',
path='rhf',
job=job(serial=True),
template='./scf_template.py',
system=system,
mole=obj(basis='sto-3g', ),
checkpoint=True,
)
p2a = generate_pyscf_to_afqmc(
identifier='p2a',
path='rhf',
job=job(serial=True),
cholesky_threshold=1e-5,
verbose=True,
dependencies=(scf, 'wavefunction'),
)
qmc = generate_qmcpack(
units='A',
axes=[[0, a / 2, a / 2], [a / 2, 0, a / 2], [a / 2, a / 2, 0]],
elem=('C', 'C'),
pos=[[0, 0, 0], [a / 4, a / 4, a / 4]],
tiling=(2, 2, 2),
kgrid=(1, 1, 1),
kshift=(0, 0, 0),
)
scf = generate_pyscf(
identifier='scf',
path='rhf',
job=job(serial=True),
template='./scf_template.py',
system=system,
cell=obj(
basis='gth-szv',
pseudo='gth-pade',
mesh=[25, 25, 25],
verbose=5,
),
checkpoint=True,
)
p2a = generate_pyscf_to_afqmc(
identifier='p2a',
path='rhf',
job=job(serial=True),
cholesky_threshold=1e-5,
ao=True,
kpoint=True,
verbose=True,
results = '',
sleep = 3,
machine = 'ws16',
)
system = generate_physical_system(
units = 'A',
elem_pos = 'Ne 0 0 0',
)
scf = generate_pyscf(
identifier = 'scf',
path = 'rhf',
job = job(serial=True),
template = './scf_template.py',
system = system,
mole = obj(
verbose = 4,
basis = 'aug-cc-pvdz',
),
checkpoint = True,
)
p2a = generate_pyscf_to_afqmc(
identifier = 'p2a',
path = 'rhf',
job = job(serial=True),
cholesky_threshold = 1e-5,
dependencies = (scf,'wavefunction'),
)
qmc = generate_qmcpack(
from nexus import settings,job,run_project,obj
from nexus import generate_physical_system
from nexus import generate_pyscf
settings(
results = '',
sleep = 3,
machine = 'ws16',
)
system = generate_physical_system(
structure = 'H2O.xyz',
O = 6,
H = 1,
)
scf = generate_pyscf(
identifier = 'scf', # log output goes to scf.out
path = 'h2o_pp_hf', # directory to run in
job = job(serial=True), # pyscf must run serially
template = './scf_template.py', # pyscf template file
system = system,
mole = obj( # used to make Mole() inputs
basis = 'bfd-vtz',
ecp = 'bfd',
symmetry = True,
),
)
run_project()
structure = 'geom.xyz',
Be = 2, # Zeff=7 for ccECP
H = 1,
net_spin = 0, # 2S
net_charge = 0,
)
sims = []
# perform Hartree-Fock
scf = generate_pyscf(
identifier = 'scf', # log output goes to scf.out
path = 'scf', # directory to run in
job = job(serial=True, nodes=4, queue='debug', hours=0.5, constraint='knl', presub=scf_presub),
#job = job(serial=True, nodes=1, threads=4, presub=scf_presub),
template = 'scf_guess/scf_template.py', # pyscf template file
system = system,
mole = obj( # used to make Mole() inputs
verbose = 4,
#symmetry = 'D2h',
),
save_qmc = True, # save wfn data for qmcpack
)
sims.append(scf)
#### convert orbitals to QMCPACK format
c4q = generate_convert4qmc(
identifier = 'c4q',
path = 'scf',
job = job(nodes=4, queue='debug', hours=0.50, constraint='knl', presub=scf_presub),
#job = job(serial=True, nodes=1, threads=4),
no_jastrow = True,
