mirror of https://github.com/QMCPACK/qmcpack.git
72 lines
3.4 KiB
Plaintext
72 lines
3.4 KiB
Plaintext
#HCN test targets essentially the Cusp Correction algorithm for all electron calculations.
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A run will triger the generation of the Cusp Correction parameters as shown in files downdet.cuspInfo.xml updet.cuspInfo.xml
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the VMC energy is then computed to evaluate the local energy and variance.
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The long VMC reference run used to extrapolate the short run reference used the following VMC blocks:
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<qmc method="vmc" move="pbyp" checkpoint="-1">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="samplesperthread">1</parameter>
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<parameter name="stepsbetweensamples">100</parameter>
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<parameter name="substeps">5</parameter>
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<parameter name="warmupSteps">20</parameter>
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<parameter name="blocks">655000</parameter>
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<parameter name="timestep">0.5</parameter>
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<parameter name="usedrift">no</parameter>
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</qmc>
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This leads to the following statistics:
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frag00005_B3LYP series 0
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LocalEnergy = -93.33930 +/- 0.00027
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Variance = 2.381 +/- 0.010
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Kinetic = 93.249 +/- 0.047
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LocalPotential = -186.588 +/- 0.047
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ElecElec = 55.2886 +/- 0.0013
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IonIon = 24.03 +/- 0.00
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IonElec = -265.910 +/- 0.047
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LocalEnergy_sq = 8714.606 +/- 0.051
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BlockWeight = 4096.00 +/- 0.00
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BlockCPU = 0.010012609 +/- 0.000000060
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AcceptRatio = 0.3281958 +/- 0.0000037
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Efficiency = 18549.36 +/- 0.00
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TotalTime = 654.39 +/- 0.00
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TotalSamples = 267702272 +/- 0
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However, 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
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<qmc method="vmc" move="pbyp" checkpoint="-1">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="samplesperthread">1</parameter>
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<parameter name="stepsbetweensamples">100000</parameter>
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<parameter name="substeps">5</parameter>
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<parameter name="warmupSteps">20</parameter>
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<parameter name="blocks">200</parameter>
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<parameter name="timestep">0.5</parameter>
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<parameter name="usedrift">no</parameter>
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</qmc>
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This leads to the following statistics:
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vmc-ref series 0
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LocalEnergy = -93.33934 +/- 0.00021
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Variance = 2.3797 +/- 0.0043
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Kinetic = 93.179 +/- 0.045
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LocalPotential = -186.518 +/- 0.045
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ElecElec = 55.2876 +/- 0.0013
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IonIon = 24.03 +/- 0.00
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IonElec = -265.839 +/- 0.045
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LocalEnergy_sq = 8714.613 +/- 0.040
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BlockWeight = 2048000.00 +/- 0.00
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BlockCPU = 5.017721 +/- 0.000024
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AcceptRatio = 0.3282004 +/- 0.0000033
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Efficiency = 37.90 +/- 0.00
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TotalTime = 1003.54 +/- 0.00
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TotalSamples = 409600000 +/- 0
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