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ye-luoye-luo
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Merge pull request QMCPACK#5821 from prckent/vp_opt_restart
Add batch restart test using optimizer and vp file
2 parents 04a173d + 5e7082a commit df8d9ed

6 files changed

Lines changed: 261 additions & 4 deletions

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‎tests/io/CMakeLists.txt‎

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Original file line numberDiff line numberDiff line change
@@ -89,6 +89,7 @@ run_restart_and_check(
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2
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check.sh
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false)
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run_restart_and_check(
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deterministic-restart
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"${qmcpack_SOURCE_DIR}/tests/io/restart"
@@ -107,10 +108,10 @@ run_restart_and_check(
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check.sh
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false)
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110-
add_test_check_file_existence(deterministic-restart_batch-2-2 qmc_short_batch.s000.config.h5 TRUE)
111-
add_test_check_file_existence(deterministic-restart_batch-2-2 qmc_short_batch.s000.random.h5 TRUE)
112-
add_test_check_file_existence(deterministic-restart_batch-2-2 qmc_short_batch.s001.config.h5 FALSE)
113-
add_test_check_file_existence(deterministic-restart_batch-2-2 qmc_short_batch.s001.random.h5 FALSE)
111+
add_test_check_file_existence(deterministic-restart_batch-r2-t2 qmc_short_batch.s000.config.h5 TRUE)
112+
add_test_check_file_existence(deterministic-restart_batch-r2-t2 qmc_short_batch.s000.random.h5 TRUE)
113+
add_test_check_file_existence(deterministic-restart_batch-r2-t2 qmc_short_batch.s001.config.h5 FALSE)
114+
add_test_check_file_existence(deterministic-restart_batch-r2-t2 qmc_short_batch.s001.random.h5 FALSE)
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run_restart_and_check(
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deterministic-restart_batch
@@ -121,6 +122,36 @@ run_restart_and_check(
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check.sh
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true)
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125+
if(NOT QMC_MIXED_PRECISION)
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run_restart_and_check(
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deterministic-restart_batch_opt
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"${qmcpack_SOURCE_DIR}/tests/io/restart_batch_opt"
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qmc_short_batch
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2
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2
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check.sh
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false)
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add_test_check_file_existence(deterministic-restart_batch_opt-r2-t2 qmc_short_batch.s000.config.h5 TRUE)
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add_test_check_file_existence(deterministic-restart_batch_opt-r2-t2 qmc_short_batch.s000.random.h5 TRUE)
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add_test_check_file_existence(deterministic-restart_batch_opt-r2-t2 qmc_short_batch.s001.config.h5 FALSE)
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add_test_check_file_existence(deterministic-restart_batch_opt-r2-t2 qmc_short_batch.s001.random.h5 FALSE)
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run_restart_and_check(
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deterministic-restart_batch_opt
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"${qmcpack_SOURCE_DIR}/tests/io/restart_batch_opt"
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qmc_short_batch
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1
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4
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check.sh
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true)
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add_test_check_file_existence(deterministic-restart_batch_opt-r1-t4 qmc_short_batch.s000.config.h5 TRUE)
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add_test_check_file_existence(deterministic-restart_batch_opt-r1-t4 qmc_short_batch.s000.random.h5 TRUE)
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add_test_check_file_existence(deterministic-restart_batch_opt-r1-t4 qmc_short_batch.s001.config.h5 FALSE)
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add_test_check_file_existence(deterministic-restart_batch_opt-r1-t4 qmc_short_batch.s001.random.h5 FALSE)
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endif()
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run_restart_and_check(
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deterministic-restart_dmc
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"${qmcpack_SOURCE_DIR}/tests/io/restart_dmc"
@@ -165,6 +196,7 @@ run_restart_and_check(
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2
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check.sh
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false)
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168200
run_restart_and_check(
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deterministic-save_spline_coefs
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"${qmcpack_SOURCE_DIR}/tests/io/save_spline_coefs"

‎tests/io/restart_batch_opt/C.BFD.xml‎

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@@ -0,0 +1 @@
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../../solids/diamondC_1x1x1_pp/C.BFD.xml

‎tests/io/restart_batch_opt/check.sh‎

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#!/usr/bin/env bash
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echo "========================================================================================"
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echo "First run : qmc_short_batch.s001.scalar.dat"
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cat qmc_short_batch.s001.scalar.dat
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echo "========================================================================================"
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echo "Restart run : qmc_short_batch.s002.scalar.dat"
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cat qmc_short_batch.s002.scalar.dat
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echo "========================================================================================"
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echo "comparing the Kinetic ElecElec IonIon LocalECP up to the 7th digit after the decimal"
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sed "/#/d" qmc_short_batch.s001.scalar.dat | awk '{printf("%.7e %.7e %.7e %.7e\n",$5,$6,$7,$8)}' > s001
15+
sed "/#/d" qmc_short_batch.s002.scalar.dat | awk '{printf("%.7e %.7e %.7e %.7e\n",$5,$6,$7,$8)}' > s002
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diff s001 s002

‎tests/io/restart_batch_opt/pwscf.pwscf.h5‎

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../../solids/diamondC_1x1x1_pp/pwscf.pwscf.h5

‎tests/io/restart_batch_opt/qmc_short_batch.in.xml‎

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<?xml version="1.0"?>
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<simulation>
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<project id="qmc_short_batch" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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</project>
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<random seed="49154"/>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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3.37316115 3.37316115 0.00000000
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0.00000000 3.37316115 3.37316115
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3.37316115 0.00000000 3.37316115
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</parameter>
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<parameter name="bconds">
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p p p
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</parameter>
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<parameter name="LR_dim_cutoff" > 15 </parameter>
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</simulationcell>
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<particleset name="e" random="yes">
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<group name="u" size="4" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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<group name="d" size="4" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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</particleset>
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<particleset name="ion0">
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<group name="C" size="2" mass="21894.7135906">
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<parameter name="charge" > 4 </parameter>
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<parameter name="valence" > 4 </parameter>
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<parameter name="atomicnumber" > 6 </parameter>
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<parameter name="mass" > 21894.7135906 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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0.00000000 0.00000000 0.00000000
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1.68658058 1.68658058 1.68658058
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</attrib>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<sposet_collection type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
43+
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
44+
</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
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<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
49+
</slaterdeterminant>
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</determinantset>
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<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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<correlation elementType="C" size="8" cusp="0.0">
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<coefficients id="eC" type="Array">
54+
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
55+
-0.04445345869 -0.02135082917
56+
</coefficients>
57+
</correlation>
58+
</jastrow>
59+
<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
60+
<correlation speciesA="u" speciesB="u" size="8">
61+
<coefficients id="uu" type="Array">
62+
0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
63+
0.02915953995 0.0122402581
64+
</coefficients>
65+
</correlation>
66+
<correlation speciesA="u" speciesB="d" size="8">
67+
<coefficients id="ud" type="Array">
68+
0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
69+
0.04145899033 0.01690645936
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</coefficients>
71+
</correlation>
72+
</jastrow>
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</wavefunction>
74+
<hamiltonian name="h0" type="generic" target="e">
75+
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
76+
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
77+
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
78+
<pseudo elementType="C" href="C.BFD.xml"/>
79+
</pairpot>
80+
<estimator type="flux" name="Flux"/>
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</hamiltonian>
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</qmcsystem>
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<loop max="1">
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<qmc method="linear_batch" move="pbyp" checkpoint="0">
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<parameter name="total_walkers" > 16 </parameter>
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<parameter name="blocks"> 8 </parameter>
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<parameter name="warmupsteps"> 64 </parameter>
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<parameter name="samples"> 128 </parameter>
89+
<cost name="energy"> 0.0 </cost>
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<cost name="unreweightedvariance"> 1.0 </cost>
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<cost name="reweightedvariance"> 0.0 </cost>
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<parameter name="useDrift"> yes </parameter>
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<parameter name="bigchange">10.0</parameter>
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<estimator name="LocalEnergy" hdf5="no"/>
95+
<parameter name="MinMethod">quartic</parameter>
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<parameter name="exp0">-6</parameter>
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<parameter name="alloweddifference"> 1.0e-5 </parameter>
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<parameter name="stepsize"> 0.15 </parameter>
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<parameter name="nstabilizers"> 1 </parameter>
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<parameter name="variational_subset"> eC ud </parameter>
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<parameter name="output_vp_override">yes</parameter>
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</qmc>
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</loop>
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<qmc method="vmc_batch" move="pbyp" checkpoint="-1">
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<parameter name="total_walkers" > 16 </parameter>
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<parameter name="blocks" > 1 </parameter>
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<parameter name="steps" > 1 </parameter>
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<parameter name="subSteps" > 1 </parameter>
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<parameter name="timestep" > 0.0 </parameter>
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<parameter name="warmupSteps" > 0 </parameter>
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</qmc>
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</simulation>

‎tests/io/restart_batch_opt/qmc_short_batch.restart.xml‎

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<?xml version="1.0"?>
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<simulation>
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<project id="qmc_short_batch" series="2">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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</project>
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<random seed="49154"/>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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3.37316115 3.37316115 0.00000000
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0.00000000 3.37316115 3.37316115
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3.37316115 0.00000000 3.37316115
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</parameter>
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<parameter name="bconds">
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p p p
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</parameter>
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<parameter name="LR_dim_cutoff"> 15 </parameter>
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</simulationcell>
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<particleset name="e" random="yes">
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<group name="u" size="4" mass="1.0">
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<parameter name="charge"> -1 </parameter>
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<parameter name="mass"> 1.0 </parameter>
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</group>
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<group name="d" size="4" mass="1.0">
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<parameter name="charge"> -1 </parameter>
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<parameter name="mass"> 1.0 </parameter>
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</group>
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</particleset>
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<particleset name="ion0">
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<group name="C" size="2" mass="21894.7135906">
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<parameter name="charge"> 4 </parameter>
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<parameter name="valence"> 4 </parameter>
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<parameter name="atomicnumber"> 6 </parameter>
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<parameter name="mass"> 21894.7135906 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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0.00000000 0.00000000 0.00000000
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1.68658058 1.68658058 1.68658058
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</attrib>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<sposet_collection type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
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<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
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<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
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</slaterdeterminant>
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</determinantset>
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<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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<correlation elementType="C" size="8" cusp="0.0">
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<coefficients id="eC" type="Array">
54+
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
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-0.04445345869 -0.02135082917
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</coefficients>
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</correlation>
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</jastrow>
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<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="8">
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<coefficients id="uu" type="Array">
62+
0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
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0.02915953995 0.0122402581
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</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8">
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<coefficients id="ud" type="Array">
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0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
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0.04145899033 0.01690645936
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</coefficients>
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</correlation>
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</jastrow>
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<override_variational_parameters href="qmc_short_batch.s000.vp.h5"/>
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
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<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="C" href="C.BFD.xml"/>
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</pairpot>
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<estimator type="flux" name="Flux"/>
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</hamiltonian>
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</qmcsystem>
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<mcwalkerset fileroot="qmc_short_batch.s000" node="-1" nprocs="1" version="0 4" collected="yes"/>
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<qmc method="vmc_batch" move="pbyp" checkpoint="-1">
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<parameter name="total_walkers"> 16 </parameter>
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<parameter name="blocks"> 1 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="subSteps"> 1 </parameter>
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<parameter name="timestep"> 0.0 </parameter>
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<parameter name="warmupSteps"> 0 </parameter>
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</qmc>
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</simulation>

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