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