def __init__(self,input,opts,energy_weight=None,variance_weight=None,nindent=0):
QAanalyzer.__init__(self,nindent=nindent)
self.opts = opts
self.energy_weight = energy_weight
self.variance_weight = variance_weight
ew,vw = energy_weight,variance_weight
if ew==None or vw==None:
opts_in = []
for qmc in input.simulation.calculations:
if qmc.method in self.opt_methods:
opts_in.append(qmc)
#end if
#end for
optin = opts_in[-1] #take cost info from the last optimization section
curv,crv,ce = optin.get(['unreweightedvariance','reweightedvariance','energy'])
tol=1e-4
if crv>tol:
cv = crv
elif curv>tol:
cv = curv
else:
cv = 0
#end if
if ew==None:
ew = ce
#end if
if vw==None:
vw = cv
def __init__(self, arg0=None, load_jastrow=False, nindent=0):
QAanalyzer.__init__(self, nindent=nindent)
self.info.load_jastrow = load_jastrow
if isinstance(arg0, str):
self.info.filepath = arg0
else:
self.info.wfn_xml = arg0
def __init__(self,dmc,nindent=0):
QAanalyzer.__init__(self,nindent=nindent)
self.set(
dmc = dmc,
timesteps = [],
energies = [],
errors = []
)
def __init__(self,arg0=None,load_jastrow=False,nindent=0):
QAanalyzer.__init__(self,nindent=nindent)
self.info.load_jastrow = load_jastrow
if isinstance(arg0,str):
self.info.filepath = arg0
else:
self.info.wfn_xml = arg0
def __init__(self,dmc):
QAanalyzer.__init__(self)
self.set(
dmc = dmc,
timesteps = [],
energies = [],
errors = []
)
def __init__(self,
input,
opts,
energy_weight=None,
variance_weight=None,
nindent=0):
QAanalyzer.__init__(self, nindent=nindent)
self.opts = opts
self.energy_weight = energy_weight
self.variance_weight = variance_weight
ew, vw = energy_weight, variance_weight
if ew is None or vw is None:
opts_in = []
for qmc in input.simulation.calculations:
if qmc.method in self.opt_methods:
opts_in.append(qmc)
#end if
#end for
optin = opts_in[
-1] #take cost info from the last optimization section
curv, crv, ce = optin.get(
['unreweightedvariance', 'reweightedvariance', 'energy'])
if curv is None and crv is None and ce is None:
if optin.minmethod.lower().startswith('oneshift'):
ce = 1.0 # energy-only for oneshift
crv = 0.0
else:
ce = 0.9 # qmcpack defaults
crv = 0.1
#end if
#end if
if vw is None:
vw = 0
if crv is not None:
vw += crv
#end if
if curv is not None:
vw += curv
#end if
#end if
if ew is None:
ew = 0
if ce is not None:
ew = ce
#end if
#end if
#end if
if self.optimize == 'lastcost':
self.optimize = ew, vw
def __init__(self,arg0=None,**kwargs):
QAanalyzer.__init__(self)
analyze = False
if 'analyze' in kwargs:
analyze=kwargs['analyze']
del kwargs['analyze']
#end if
if isinstance(arg0,Simulation):
sim = arg0
if 'analysis_request' in sim:
request = sim.analysis_request.copy()
else:
request = QmcpackAnalysisRequest(
source = os.path.join(sim.resdir,sim.infile),
destination = sim.resdir
)
#end if
elif isinstance(arg0,QmcpackAnalysisRequest):
request = arg0
elif isinstance(arg0,str):
kwargs['source']=arg0
request = QmcpackAnalysisRequest(**kwargs)
else:
if 'source' not in kwargs:
kwargs['source']='./qmcpack.in.xml'
#end if
request = QmcpackAnalysisRequest(**kwargs)
#end if
self.change_request(request)
if request!=None and os.path.exists(request.source):
self.init_sub_analyzers(request)
#end if
savefile = request.savefile
savefilepath = os.path.join(request.destination,request.savefile)
self.info.savefile = savefile
self.info.savefilepath = savefilepath
self.info.error = None
if os.path.exists(savefilepath) and savefile!='':
self.load()
elif analyze:
self.analyze()
#end if
return
def __init__(self, arg0=None, **kwargs):
QAanalyzer.__init__(self)
analyze = False
if 'analyze' in kwargs:
analyze = kwargs['analyze']
del kwargs['analyze']
#end if
if isinstance(arg0, Simulation):
sim = arg0
if 'analysis_request' in sim:
request = sim.analysis_request.copy()
else:
request = QmcpackAnalysisRequest(source=os.path.join(
sim.resdir, sim.infile),
destination=sim.resdir)
#end if
elif isinstance(arg0, QmcpackAnalysisRequest):
request = arg0
elif isinstance(arg0, str):
kwargs['source'] = arg0
request = QmcpackAnalysisRequest(**kwargs)
else:
if 'source' not in kwargs:
kwargs['source'] = './qmcpack.in.xml'
#end if
request = QmcpackAnalysisRequest(**kwargs)
#end if
self.change_request(request)
if request != None and os.path.exists(request.source):
self.init_sub_analyzers(request)
#end if
savefile = request.savefile
savefilepath = os.path.join(request.destination, request.savefile)
self.info.savefile = savefile
self.info.savefilepath = savefilepath
self.info.error = None
if os.path.exists(savefilepath) and savefile != '':
self.load()
elif analyze:
self.analyze()
#end if
return
def __init__(self, series=None, calc=None, input=None):
QAanalyzer.__init__(self)
if series != None and calc != None and input != None:
self.init_sub_analyzers(series, calc, input)
def __init__(self):
QAanalyzer.__init__(self)
self.method_info = QAanalyzer.method_info
def __init__(self,series=None,calc=None,input=None,nindent=0):
QAanalyzer.__init__(self,nindent=nindent)
if series!=None and calc!=None and input!=None:
self.init_sub_analyzers(series,calc,input)
def __init__(self, dmc):
QAanalyzer.__init__(self)
self.set(dmc=dmc, timesteps=[], energies=[], errors=[])
def __init__(self, arg0=None, **kwargs):
verbose = False
if 'verbose' in kwargs:
verbose = kwargs['verbose']
del kwargs['verbose']
#end if
QAanalyzer.verbose_vlog = verbose or QAanalyzer.verbose_vlog
nindent = 0
if 'nindent' in kwargs:
nindent = kwargs['nindent']
del kwargs['nindent']
#end if
QAanalyzer.__init__(self, nindent=nindent)
analyze = False
if 'analyze' in kwargs:
analyze = kwargs['analyze']
del kwargs['analyze']
#end if
if isinstance(arg0, Simulation):
sim = arg0
if 'analysis_request' in sim:
request = sim.analysis_request.copy()
else:
request = QmcpackAnalysisRequest(source=os.path.join(
sim.resdir, sim.infile),
destination=sim.resdir)
if 'stat' in request.data_sources:
request.data_sources.remove('stat')
#end if
if 'storeconfig' in request.data_sources:
request.data_sources.remove('storeconfig')
#end if
if 'traces' in request.data_sources:
request.data_sources.remove('traces')
#end if
#end if
elif isinstance(arg0, QmcpackAnalysisRequest):
request = arg0
elif isinstance(arg0, str):
kwargs['source'] = arg0
request = QmcpackAnalysisRequest(**kwargs)
else:
if 'source' not in kwargs:
kwargs['source'] = './qmcpack.in.xml'
#end if
request = QmcpackAnalysisRequest(**kwargs)
#end if
self.change_request(request)
if request != None and os.path.exists(request.source):
self.init_sub_analyzers(request)
#end if
savefile = request.savefile
savefilepath = os.path.join(request.destination, request.savefile)
self.info.savefile = savefile
self.info.savefilepath = savefilepath
self.info.error = None
if os.path.exists(savefilepath) and savefile != '':
self.load()
elif analyze:
self.analyze()
#end if
return
