diff --git a/project_suite/executables/qmca b/project_suite/executables/qmca index 33650ff9b..0e20c2cc9 100755 --- a/project_suite/executables/qmca +++ b/project_suite/executables/qmca @@ -1652,7 +1652,7 @@ class QBase(DevBase): mpc = 'MPC', kc = 'KEcorr', bw = 'BlockWeight', bc = 'BlockCPU', ar = 'AcceptRatio', eff = 'Efficiency', te = 'TrialEnergy', de = 'DiffEff', w = 'Weight', - nw = 'NumOfWalkers', sw = 'AvgSentWalkers', + nw = 'NumOfWalkers', sw = 'AvgSentWalkers', tt = 'TotalTime', ) def log(self,*texts,**kwargs): @@ -1676,9 +1676,9 @@ class QBase(DevBase): class DatAnalyzer(QBase): first = 'LocalEnergy Variance Kinetic LocalPotential ElecElec LocalECP NonLocalECP IonIon'.split() - last = 'MPC KEcorr BlockWeight BlockCPU AcceptRatio Efficiency TrialEnergy DiffEff Weight NumOfWalkers LivingFraction AvgSentWalkers CorrectedEnergy'.split() + last = 'MPC KEcorr BlockWeight BlockCPU AcceptRatio Efficiency TotalTime TrialEnergy DiffEff Weight NumOfWalkers LivingFraction AvgSentWalkers CorrectedEnergy'.split() - nonenergy = set('BlockWeight BlockCPU AcceptRatio Efficiency DiffEff Weight NumOfWalkers LivingFraction AvgSentWalkers'.split()) + nonenergy = set('BlockWeight BlockCPU AcceptRatio Efficiency TotalTime DiffEff Weight NumOfWalkers LivingFraction AvgSentWalkers'.split()) energy_sq = set(['Variance','LocalEnergy_sq']) @@ -1816,6 +1816,7 @@ class DatAnalyzer(QBase): t = stats.BlockCPU.mean wt = (data.BlockCPU*data.BlockWeight).sum()/3600 #tt = data.BlockCPU.sum()/3600 + tt = data.BlockCPU.sum() # def. of efficiency in energy.pl #stats.Efficiency = obj(mean=w/t,var=0.0,error=0.0,kappa=1.0) @@ -1824,6 +1825,10 @@ class DatAnalyzer(QBase): stats.Efficiency = obj(mean=1.0/(e**2*wt),var=0.0,error=0.0,kappa=1.0) data.Efficiency = 0*data.LocalEnergy + + # total time + stats.TotalTime = obj(mean=tt,var=0.0,error=0.0,kappa=1.0) + data.TotalTime = 0*data.LocalEnergy #end if #end def analyze