1#HCN test targets essentially the Cusp Correction algorithm for all electron calculations. 2 3A run will triger the generation of the Cusp Correction parameters as shown in files downdet.cuspInfo.xml updet.cuspInfo.xml 4 5the VMC energy is then computed to evaluate the local energy and variance. 6The long VMC reference run used to extrapolate the short run reference used the following VMC blocks: 7 8 <qmc method="vmc" move="pbyp" checkpoint="-1"> 9 <estimator name="LocalEnergy" hdf5="no"/> 10 <parameter name="samplesperthread">1</parameter> 11 <parameter name="stepsbetweensamples">100</parameter> 12 <parameter name="substeps">5</parameter> 13 <parameter name="warmupSteps">20</parameter> 14 <parameter name="blocks">655000</parameter> 15 <parameter name="timestep">0.5</parameter> 16 <parameter name="usedrift">no</parameter> 17 </qmc> 18 19 20This leads to the following statistics: 21 22frag00005_B3LYP series 0 23 LocalEnergy = -93.33930 +/- 0.00027 24 Variance = 2.381 +/- 0.010 25 Kinetic = 93.249 +/- 0.047 26 LocalPotential = -186.588 +/- 0.047 27 ElecElec = 55.2886 +/- 0.0013 28 IonIon = 24.03 +/- 0.00 29 IonElec = -265.910 +/- 0.047 30 LocalEnergy_sq = 8714.606 +/- 0.051 31 BlockWeight = 4096.00 +/- 0.00 32 BlockCPU = 0.010012609 +/- 0.000000060 33 AcceptRatio = 0.3281958 +/- 0.0000037 34 Efficiency = 18549.36 +/- 0.00 35 TotalTime = 654.39 +/- 0.00 36 TotalSamples = 267702272 +/- 0 37 38However, In order to keep the size of the files small in the reference directory, an equivalent VMC block was used using 1 sample per thread and 4096 threads 39 40 <qmc method="vmc" move="pbyp" checkpoint="-1"> 41 <estimator name="LocalEnergy" hdf5="no"/> 42 <parameter name="samplesperthread">1</parameter> 43 <parameter name="stepsbetweensamples">100000</parameter> 44 <parameter name="substeps">5</parameter> 45 <parameter name="warmupSteps">20</parameter> 46 <parameter name="blocks">200</parameter> 47 <parameter name="timestep">0.5</parameter> 48 <parameter name="usedrift">no</parameter> 49 </qmc> 50 51 52This leads to the following statistics: 53 54vmc-ref series 0 55 LocalEnergy = -93.33934 +/- 0.00021 56 Variance = 2.3797 +/- 0.0043 57 Kinetic = 93.179 +/- 0.045 58 LocalPotential = -186.518 +/- 0.045 59 ElecElec = 55.2876 +/- 0.0013 60 IonIon = 24.03 +/- 0.00 61 IonElec = -265.839 +/- 0.045 62 LocalEnergy_sq = 8714.613 +/- 0.040 63 BlockWeight = 2048000.00 +/- 0.00 64 BlockCPU = 5.017721 +/- 0.000024 65 AcceptRatio = 0.3282004 +/- 0.0000033 66 Efficiency = 37.90 +/- 0.00 67 TotalTime = 1003.54 +/- 0.00 68 TotalSamples = 409600000 +/- 0 69 70 71 72