substeps=3, # MC steps taken w/o computing E_local
samplesperthread=40 # No. of dmc walkers per thread
),
dmc( # dmc parameters
timestep=0.01, # dmc timestep (1/Ha)
warmupsteps=50, # No. of MC steps before data is collected
blocks=400, # No. of data blocks recorded in scalar.dat
steps=5, # No. of steps per block
nonlocalmoves=True # use Casula's T-moves
), # (retains variational principle for NLPP's)
],
# return a list or object containing simulations
return_list=False)
#the project manager monitors all runs
pm = ProjectManager()
# give it the simulation objects
pm.add_simulations(qsims.list())
# run all the simulations
pm.run_project()
# print out the total energy
performed_runs = not settings.generate_only and not settings.status_only
if performed_runs:
# get the qmcpack analyzer object
# it contains all of the statistically analyzed data from the run
qa = qsims.qmc.load_analyzer_image()
# get the local energy from dmc.dat
le = qa.dmc[1].dmc.LocalEnergy # dmc series 1, dmc.dat, local energy
system = system,
dirscf = True, # use ram for speed
job = gms_job,
)
rhf = generate_gamess(
path = myid+'/rhf',
**rhf_inputs
)
rhf_runs.append(rhf)
# end for j
# end for i
# ======= main ======
if __name__=='__main__':
from nexus import ProjectManager
pm = ProjectManager()
pm.add_simulations(rhf_runs)
pm.run_project()
data = []
for rhf in rhf_runs:
ga = rhf.load_analyzer_image()
hline = rhf.input.data.text.split("\n")[2]
myx,myy,myz = map(float,hline.split()[-3:])
try:
Etot = ga.energy["total"]
except:
Etot = 0 # if Hartree-Fock fails, then H is too close to C
# end try
data.append({
"x":myx,
conv_thr=1e-6, # convergence threshold
kgrid=kgrid, # supercell k-point grid
kshift=(1, 1, 1), # grid centered at supercell L point
pseudos=['Ge.pbe-kjpaw.UPF'], # PBE pseudopotential
system=T_system # the interstitial system
)
# link together the simulation cascade
# current relax gets structure from previous
if len(relaxations) > 0: # if it exists
relax.depends(relaxations[-1], 'structure')
#end if
relaxations.append(relax) # add relax simulation to the list
#end for
# perform the simulations
pm = ProjectManager() # start the project manager
pm.add_simulations(relaxations) # give it the relax calculations
pm.run_project() # run all the jobs
# analyze the results
performed_runs = not settings.generate_only and not settings.status_only
if performed_runs:
print
print 'Relaxation results:'
print '-------------------'
print ' kgrid starting force max force # of cycles'
for ik in range(len(supercell_kgrids)):
kgrid = supercell_kgrids[ik]
relax = relaxations[ik]
timestep = 0.01, # dmc timestep (1/Ha)
warmupsteps = 50, # No. of MC steps before data is collected
blocks = 400, # No. of data blocks recorded in scalar.dat
steps = 5, # No. of steps per block
nonlocalmoves = True # use Casula's T-moves
), # (retains variational principle for NLPP's)
],
# return a list or object containing simulations
return_list = False
)
#the project manager monitors all runs
pm = ProjectManager()
# give it the simulation objects
pm.add_simulations(qsims.list())
# run all the simulations
pm.run_project()
# print out the total energy
performed_runs = not settings.generate_only and not settings.status_only
if performed_runs:
# get the qmcpack analyzer object
# it contains all of the statistically analyzed data from the run
qa = qsims.qmc.load_analyzer_image()
ispher=1,
runtyp='energy',
coord='unique',
system=system,
dirscf=True, # use ram for speed
job=gms_job,
)
rhf = generate_gamess(path=myid + '/rhf', **rhf_inputs)
rhf_runs.append(rhf)
# end for j
# end for i
# ======= main ======
if __name__ == '__main__':
from nexus import ProjectManager
pm = ProjectManager()
pm.add_simulations(rhf_runs)
pm.run_project()
data = []
for rhf in rhf_runs:
ga = rhf.load_analyzer_image()
hline = rhf.input.data.text.split("\n")[2]
myx, myy, myz = map(float, hline.split()[-3:])
try:
Etot = ga.energy["total"]
except:
Etot = 0 # if Hartree-Fock fails, then H is too close to C
# end try
data.append({"x": myx, "z": myz, "E": Etot})
# end for
kshift = (1,1,1), # grid centered at supercell L point
pseudos = ['Ge.pbe-kjpaw.UPF'], # PBE pseudopotential
system = T_system # the interstitial system
)
# link together the simulation cascade
# current relax gets structure from previous
if len(relaxations)>0: # if it exists
relax.depends(relaxations[-1],'structure')
#end if
relaxations.append(relax) # add relax simulation to the list
#end for
# perform the simulations
pm = ProjectManager() # start the project manager
pm.add_simulations(relaxations) # give it the relax calculations
pm.run_project() # run all the jobs
# analyze the results
performed_runs = not settings.generate_only and not settings.status_only
if performed_runs:
print
print 'Relaxation results:'
print '-------------------'
print ' kgrid starting force max force # of cycles'
for ik in range(len(supercell_kgrids)):
