def test_run_dmc_cont():
# initialize potential
potDir = os.path.join(
os.path.dirname(__file__),
'../sample_potentials/PythonPots/') # only necesary for testing
# purposes
pyFile = 'harmonicOscillator1D.py'
potFunc = 'oh_stretch_harm'
harm_pot = pv.Potential(potential_function=potFunc,
python_file=pyFile,
potential_directory=potDir,
num_cores=2)
myDMC = pv.DMC_Sim(sim_name="harm_osc_cont",
output_folder=sim_ex_dir,
weighting='continuous',
num_walkers=5000,
num_timesteps=1000,
equil_steps=200,
chkpt_every=100,
wfn_every=500,
desc_wt_steps=499,
atoms=["X"],
delta_t=5,
potential=harm_pot,
log_every=50,
start_structures=np.zeros((1, 1, 1)),
cur_timestep=0,
cont_wt_thresh=[0.002, 15],
masses=pv.Constants.reduced_mass('O-H'))
myDMC.run()
assert True
def test_run_dmc():
import shutil
if os.path.isdir(sim_ex_dir):
shutil.rmtree(sim_ex_dir)
# initialize potential
potDir = os.path.join(
os.path.dirname(__file__),
'../sample_potentials/PythonPots/') # only necesary for testing
# purposes
pyFile = 'harmonicOscillator1D.py'
potFunc = 'oh_stretch_harm'
harm_pot = pv.Potential(potential_function=potFunc,
python_file=pyFile,
potential_directory=potDir,
num_cores=2)
myDMC = pv.DMC_Sim(sim_name="harm_osc_test",
output_folder=sim_ex_dir,
weighting='discrete',
num_walkers=1000,
num_timesteps=1000,
equil_steps=100,
chkpt_every=50,
wfn_every=200,
desc_wt_steps=199,
atoms=["O-H"],
delta_t=5,
potential=harm_pot,
log_every=50,
start_structures=np.zeros((1, 1, 1)),
cur_timestep=0)
myDMC.run()
assert True
def test_regular_pot():
# initialize potential
potDir = os.path.join(
os.path.dirname(__file__),
'../sample_potentials/PythonPots/') # only necesary for testing
pyFile = 'harmonicOscillator1D.py'
potFunc = 'oh_stretch_harm'
harm_pot = pv.Potential(potential_function=potFunc,
python_file=pyFile,
potential_directory=potDir,
num_cores=2)
cds = np.random.random((100, 1, 1))
start = time.time()
for _ in range(10):
v = harm_pot.getpot(cds)
print(time.time() - start)
assert True
def test_restart_dmc():
potDir = os.path.join(os.path.dirname(__file__),
'../sample_potentials/PythonPots/')
pyFile = 'harmonicOscillator1D.py'
potFunc = 'oh_stretch_harm'
HOpot = pv.Potential(potential_function=potFunc,
python_file=pyFile,
potential_directory=potDir,
num_cores=2)
chkpt_fold = os.path.join(os.path.dirname(__file__), '../sample_sim_data')
myDMC = pv.dmc_restart(potential=HOpot,
chkpt_folder=chkpt_fold,
sim_name='pytest',
additional_timesteps=1005)
vref = myDMC.vref_vs_tau
walkers, cont_wts = myDMC.walkers
myDMC.run()
assert True
def test_run_dmc_short():
import shutil
if os.path.isdir(sim_ex_dir):
shutil.rmtree(sim_ex_dir)
# initialize potential
potDir = os.path.join(
os.path.dirname(__file__),
'../sample_potentials/PythonPots/') # only necesary for testing
# purposes
pyFile = 'harmonicOscillator1D.py'
potFunc = 'oh_stretch_harm'
harm_pot = pv.Potential(potential_function=potFunc,
python_file=pyFile,
potential_directory=potDir,
num_cores=2)
factors = np.array(
[1] * 49 + [0.99972538464] *
50) # Everything except the first time step, which never changes.
myDMC = pv.DMC_Sim(sim_name="harm_osc_test",
output_folder=sim_ex_dir,
weighting='discrete',
num_walkers=100,
num_timesteps=100,
equil_steps=5,
chkpt_every=10,
wfn_every=10,
desc_wt_steps=5,
atoms=["O-H"],
delta_t=1,
potential=harm_pot,
log_every=1,
start_structures=np.zeros((1, 1, 1)),
DEBUG_save_training_every=1,
DEBUG_mass_change={
'change_every': 1,
'factor_per_change': factors
})
myDMC.run()
assert True
def test_arg_pot():
# initialize potential
potDir = os.path.join(
os.path.dirname(__file__),
'../sample_potentials/PythonPots/') # only necesary for testing
pyFile = 'harmonicOscillator1D.py'
potFunc = 'oh_stretch_harm_with_arg'
pot_dict = {
'freq': pv.Constants.convert(4000, 'wavenumbers', to_AU=True),
'mass': pv.Constants.reduced_mass("O-H", to_AU=True)
}
harm_pot = pv.Potential(potential_function=potFunc,
python_file=pyFile,
potential_directory=potDir,
num_cores=2,
pot_kwargs=pot_dict)
cds = np.random.random((100, 1, 1))
start = time.time()
for _ in range(10):
v = harm_pot.getpot(cds, pot_dict)
print(time.time() - start)
assert True
def test_mass_increase_dmc():
potDir = os.path.join(os.path.dirname(__file__),
'../sample_potentials/PythonPots/')
pyFile = 'harmonicOscillator1D.py'
potFunc = 'oh_stretch_harm'
harm_pot = pv.Potential(potential_function=potFunc,
python_file=pyFile,
potential_directory=potDir,
num_cores=2)
myDMC = pv.DMC_Sim(
sim_name="harm_osc_cont",
output_folder=sim_ex_dir,
weighting='discrete',
num_walkers=5000,
num_timesteps=1000,
equil_steps=200,
chkpt_every=100,
wfn_every=500,
desc_wt_steps=499,
atoms=["X"],
delta_t=5,
potential=harm_pot,
log_every=50,
start_structures=np.zeros((1, 1, 1)),
cur_timestep=0,
# cont_wt_thresh=[0.002, 15],
masses=pv.Constants.reduced_mass('O-H') * 50,
DEBUG_mass_change={
'change_every': 100,
'factor_per_change': 0.5
})
myDMC.run()
sim = pv.SimInfo(f'{sim_ex_dir}/harm_osc_cont_sim_info.hdf5')
pv.Plotter.plt_vref_vs_tau(sim.get_vref())
pv.Plotter.plt_pop_vs_tau(sim.get_pop())
assert True