directory)
sub_dmc = submission_tools.RemoteSubmitter(
ssh_taub,
ftp_taub,
'subqwalk_taub',
directory)
#now we define the job sequence
element_list=[]
element_list.append(cif2crystal.Cif2Crystal())
element_list.append(runcrystal.RunCrystal(sub_crystal))
element_list.append(runcrystal.RunProperties())
element_list.append(runqwalk.Crystal2QWalk())
element_list.append(runqwalk.QWalkVarianceOptimize(sub_qmc_var))
element_list.append(runqwalk.QWalkEnergyOptimize(sub_qmc_en))
element_list.append(runqwalk.QWalkRunDMC(sub_dmc))
job_list = job_control.execute(job_list,element_list)
#json.dump(dp.trace_analysis(
# [job['control']['id']+'/autogen.d12.o' for job in job_list],
# ids = [job['control']['id'] for job in job_list]),
# open('broyden.json','w'))
#Print out a summary of the results
print("DFT energy")
for result in job_list:
if 'total_energy' in result['dft'].keys():
print(result['dft']['basis'],result['dft']['total_energy'])
#element_list.append(runcrystal.RunProperties())
element_list.append(runqwalk.Crystal2QWalk())
element_list.append(
runqwalk.QWalkVarianceOptimize(submitter=taub.LocalTaubQwalkSubmitter(
nn=1, time="0:05:00", queue="secondary")))
element_list.append(
runqwalk.QWalkRunDMC(submitter=taub.LocalTaubBundleQwalkSubmitter(
nn=2, time="0:30:00", queue="secondary")))
qchecker = taub.LocalTaubSubmitter()
# Specific defaults for this material.
default_job = jc.default_job_record("si.cif")
idbase = "si_ag_"
# A demonstration of varying basis parameters.
count = 1
results = []
for a in [0.2, 0.3, 0.4]:
name = idbase + str(count)
job_record = copy.deepcopy(default_job)
job_record['dft']['basis'] = [a, 3, 3]
job_record['control']['id'] = name
results.append(jc.execute(job_record, element_list))
count += 1
# Save the data, either in JSON:
json.dump(results, open("data.json", 'w'))
# or in YAML (which is easier to read for some).
yaml.dump(results, open("data.yaml", 'w'), default_flow_style=False)
default_job['dft']['broyden'] = [0.1, 60, 20]
default_job['qmc']['variance_optimize']['reltol'] = 0.1
default_job['qmc']['variance_optimize']['abstol'] = 10
default_job['qmc']['dmc']['save_trace'] = False
default_job['qmc']['dmc']['nblock'] = 5
default_job['qmc']['dmc']['target_error'] = 0.1
default_job['total_spin'] = 0
idbase = "test_si_"
count = 1
# Simple run.
name = idbase + "simple"
job_record = copy.deepcopy(default_job)
job_record['control']['id'] = name
jc.execute(job_record, element_list)
count += 1
# Restart DFT and change something. Also check redefinition of element_list
element_list[1] = runcrystal.RunCrystal(
submitter=taub.LocalTaubCrystalSubmitter(
nn=1, time="0:20:00", queue="secondary"))
if os.path.getsize("%s/fort.9" % (idbase + "simple")) > 0:
name = idbase + "edit"
job_record = copy.deepcopy(default_job)
job_record['dft']['functional']['hybrid'] = 25
job_record['dft']['restart_from'] = "../%s/fort.9" % (idbase + "simple")
job_record['control']['id'] = name
jc.execute(job_record, element_list)
count += 1
element_list[1] = runcrystal.RunCrystal(
default_job['dft']['broyden'] = [0.1,60,20]
default_job['qmc']['variance_optimize']['reltol']=0.1
default_job['qmc']['variance_optimize']['abstol']=10
default_job['qmc']['dmc']['save_trace'] = False
default_job['qmc']['dmc']['nblock']=5
default_job['qmc']['dmc']['target_error']=0.1
default_job['total_spin'] = 0
idbase = "test_si_"
count=1
# Simple run.
name = idbase+"simple"
job_record = copy.deepcopy(default_job)
job_record['control']['id']=name
jc.execute(job_record,element_list)
count+=1
# Restart DFT and change something. Also check redefinition of element_list
element_list[1] = runcrystal.RunCrystal(
submitter=taub.LocalTaubCrystalSubmitter(
nn=1,time="0:20:00",queue="secondary"
))
if os.path.getsize("%s/fort.9"%(idbase+"simple")) > 0:
name = idbase+"edit"
job_record = copy.deepcopy(default_job)
job_record['dft']['functional']['hybrid'] = 25
job_record['dft']['restart_from'] = "../%s/fort.9"%(idbase+"simple")
job_record['control']['id']=name
jc.execute(job_record,element_list)
count+=1
base = baseroot + "si_"
element_list = [
Cif2Crystal(),
RunCrystal(submitter=ver.LocalVeritasCrystalSubmitter(nn=1, np=8, time="20:00:00", queue="batch")),
RunProperties(submitter=ver.LocalVeritasPropertiesSubmitter(nn=1, np=1, time="20:00:00", queue="batch")),
Crystal2QWalk(),
# QWalkVarianceOptimize(
# submitter=ver.LocalVeritasQwalkSubmitter(
# nn=1,np=8,time="20:00:00",queue="batch")),
QWalkRunVMC(submitter=ver.LocalVeritasQwalkSubmitter(nn=1, np=8, time="20:00:00", queue="batch")),
]
ref_job = deepcopy(default_job)
ref_job["control"]["id"] = base + "ref"
if checking_this:
results.append(jc.execute(ref_job, element_list))
element_list[2] = NewRunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(nn=1, np=1, time="20:00:00", queue="batch")
)
element_list[3] = NewCrystal2QWalk()
test_job = deepcopy(default_job)
test_job["control"]["id"] = base + "test"
test_job["dft"]["restart_from"] = "../" + base + "ref" + "/fort.79"
if checking_this:
results.append(jc.execute(test_job, element_list))
##############################################
# Supercell Si calculation.
checking_this = False
