mirror of https://github.com/QMCPACK/qmcpack.git
136 lines
6.3 KiB
Plaintext
136 lines
6.3 KiB
Plaintext
#C2_PP test targets the Multideterminant route of the code. The wavefunction data is stored in a XML format AND HDF5 Format. Both files should be run
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Energy from QP:-10.9015995458600 Ha
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0- The trial wavefunction was generated using quantum Package as described in tests/molecules/C2_pp/QuantumPackage/script.sh
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This will generate 202 determinants.
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The wavefunction is then dumped from QP as follow:
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> qp_run save_for_qmcpack C2.ezfio > C2
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The C2 file is a txt format recognized by convert4qmc. Also, a fully QMCPACK compatible HDF5 is now produced by QP (named QMC.h5). It contains all information to run.
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For Both routes, a Jastrow (J1, J2 and J3) optimization is performed outside of this test. Jastrow parameters are provided in the wfj.xml files.
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VMC energy is 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">65500</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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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">32800</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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1- XML route.
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Inputs (C2.structure.xml and C2.wfj-XML.xml were generated from the text file (C2) from Quantum_Package)
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> convert4qmc -QP C2 -production
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> mv C2.wfj.xml C2.wfj-XML.xml
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Input file name is qmc_ref_xml_msdj.xml
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The long VMC run leads to the following statistics:
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LocalEnergy = -11.059755 +/- 0.000013
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Variance = 0.16251 +/- 0.00046
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Kinetic = 7.72378 +/- 0.00016
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LocalPotential = -18.78354 +/- 0.00016
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ElecElec = 12.142072 +/- 0.000083
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LocalECP = -39.43847 +/- 0.00024
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NonLocalECP = 1.69867 +/- 0.00011
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IonIon = 6.81 +/- 0.00
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LocalEnergy_sq = 122.48071 +/- 0.00055
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BlockWeight = 16384.00 +/- 0.00
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BlockCPU = 0.009885908 +/- 0.000000061
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AcceptRatio = 0.4704575 +/- 0.0000027
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Efficiency = 2004402.19 +/- 0.00
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TotalTime = 647.37 +/- 0.00
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TotalSamples = 1072889856 +/- 0
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The equivalent run leads to the following statistics:
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LocalEnergy = -11.059771 +/- 0.000020
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Variance = 0.16235 +/- 0.00027
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Kinetic = 7.72351 +/- 0.00026
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LocalPotential = -18.78328 +/- 0.00025
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ElecElec = 12.14210 +/- 0.00013
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LocalECP = -39.43834 +/- 0.00038
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NonLocalECP = 1.69877 +/- 0.00017
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IonIon = 6.81 +/- 0.00
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LocalEnergy_sq = 122.48089 +/- 0.00051
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BlockWeight = 2686976.00 +/- 0.00
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BlockCPU = 1.633350 +/- 0.000015
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AcceptRatio = 0.4704575 +/- 0.0000043
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Efficiency = 12259.38 +/- 0.00
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TotalTime = 277.67 +/- 0.00
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TotalSamples = 456785920 +/- 0
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2- HDF5 route
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Input file name is qmc_ref_h5_msdj.xml
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The long VMC run leads to the following statistics:
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LocalEnergy = -11.059757 +/- 0.000013
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Variance = 0.16251 +/- 0.00043
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Kinetic = 7.72336 +/- 0.00016
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LocalPotential = -18.78311 +/- 0.00016
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ElecElec = 12.142051 +/- 0.000086
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LocalECP = -39.43812 +/- 0.00025
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NonLocalECP = 1.69877 +/- 0.00011
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IonIon = 6.81 +/- 0.00
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LocalEnergy_sq = 122.48076 +/- 0.00050
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BlockWeight = 16384.00 +/- 0.00
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BlockCPU = 0.009946695 +/- 0.000000061
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AcceptRatio = 0.4704592 +/- 0.0000028
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Efficiency = 2047542.99 +/- 0.00
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TotalTime = 651.51 +/- 0.00
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TotalSamples = 1073152000 +/- 0
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The equivalent run leads to the following statistics:
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LocalEnergy = -11.059791 +/- 0.000019
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Variance = 0.16245 +/- 0.00034
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Kinetic = 7.72404 +/- 0.00024
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LocalPotential = -18.78383 +/- 0.00026
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ElecElec = 12.14216 +/- 0.00012
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LocalECP = -39.43875 +/- 0.00035
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NonLocalECP = 1.69857 +/- 0.00017
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IonIon = 6.81 +/- 0.00
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LocalEnergy_sq = 122.48142 +/- 0.00052
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BlockWeight = 2686976.00 +/- 0.00
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BlockCPU = 1.635521 +/- 0.000015
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AcceptRatio = 0.4704577 +/- 0.0000047
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Efficiency = 13010.96 +/- 0.00
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TotalTime = 282.95 +/- 0.00
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TotalSamples = 464846848 +/- 0
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