mirror of https://github.com/QMCPACK/qmcpack.git
add atom O open BC noj test.
This commit is contained in:
Ye Luo
parent
e5885a261a
commit
010731a7e9
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@ -229,17 +229,17 @@ else()
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# test case for O atom
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# from a long run
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# totenergy
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# LocalEnergy = -15.870084 +/- 0.000055
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# Kinetic = 11.85262 +/- 0.00052
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# LocalPotential = -27.72271 +/- 0.00051
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# ElecElec = 10.36870 +/- 0.00018
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# LocalECP = -40.15674 +/- 0.00071
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# NonLocalECP = 2.06533 +/- 0.00030
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LIST(APPEND O_ATOM_SCALARS "totenergy" "-15.870084 0.0045")
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LIST(APPEND O_ATOM_SCALARS "kinetic" "11.85262 0.04")
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LIST(APPEND O_ATOM_SCALARS "localecp" "-40.15674 0.057")
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LIST(APPEND O_ATOM_SCALARS "nonlocalecp" "2.06533 0.020")
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LIST(APPEND O_ATOM_SCALARS "eeenergy" "10.36870 0.014")
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# LocalEnergy = -15.870035 +/- 0.000016
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# Kinetic = 11.85233 +/- 0.00014
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# ElecElec = 10.368642 +/- 0.000050
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# LocalECP = -40.15639 +/- 0.00020
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# NonLocalECP = 2.065389 +/- 0.000083
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LIST(APPEND O_ATOM_SCALARS "totenergy" "-15.870035 0.0045")
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LIST(APPEND O_ATOM_SCALARS "kinetic" "11.85233 0.04")
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LIST(APPEND O_ATOM_SCALARS "localecp" "-40.15639 0.057")
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LIST(APPEND O_ATOM_SCALARS "nonlocalecp" "2.065389 0.020")
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LIST(APPEND O_ATOM_SCALARS "eeenergy" "10.368642 0.014")
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LIST(APPEND O_ATOM_SCALARS "samples" "64000 0.0")
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LIST(APPEND O_ATOM_SCALARS "flux" "0.0 0.25")
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@ -261,4 +261,23 @@ else()
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SET_TESTS_PROPERTIES( ${QE_TEST_NAME}-atomO_pp-vmc_sdj-1-16
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PROPERTIES DEPENDS ${LAST_TEST_NAME} )
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# pw2casino Kinetic 11.64963538 affected by smearing.
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# measued Kinetic 11.64798 +/- 0.00017
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LIST(APPEND O_ATOM_NOJ_SCALARS "kinetic" "11.64798 0.04")
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#LIST(APPEND O_ATOM_NOJ_SCALARS "flux" "0.0 0.3")
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SOFTLINK_H5( ${QE_TEST_NAME} atomO_pp-vmc_noj-1-16 atomO atomO.pwscf.h5 LAST_TEST_NAME )
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QMC_RUN_AND_CHECK(${QE_TEST_NAME}-atomO_pp-vmc_noj
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"${CMAKE_SOURCE_DIR}/tests/solids/atomO_pp"
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qmc_short_noj
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qmc_short_noj.in.xml
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1 16
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O_ATOM_NOJ_SCALARS
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0 # VMC
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TRUE)
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SET_TESTS_PROPERTIES( ${QE_TEST_NAME}-atomO_pp-vmc_noj-1-16
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PROPERTIES DEPENDS ${LAST_TEST_NAME} )
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endif()
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@ -12,7 +12,7 @@
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ecutwfc = 200,
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occupations = 'smearing'
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smearing = 'gauss'
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degauss = 0.02
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degauss = 0.001
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nspin = 2,
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starting_magnetization(1) = 1.0
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/
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@ -0,0 +1,68 @@
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<?xml version="1.0"?>
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<simulation>
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<project id="qmc_short_noj" 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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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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20.0 0.0 0.0
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0.0 20.0 0.0
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0.0 0.0 20.0
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</parameter>
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<parameter name="bconds">
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n n n
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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="ion0">
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<group name="O" size="1" mass="29164.3928678">
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<parameter name="charge" > 6 </parameter>
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<parameter name="valence" > 6 </parameter>
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<parameter name="atomicnumber" > 8 </parameter>
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<parameter name="mass" > 29164.3928678 </parameter>
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<attrib name="position" datatype="posArray" condition="1">
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0.50000000 0.50000000 0.50000000
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</attrib>
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</group>
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</particleset>
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<particleset name="e" random="yes" randomsrc="ion0">>
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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="2" 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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<wavefunction name="psi0" target="e">
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<determinantset type="einspline" href="atomO.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
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<slaterdeterminant>
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<determinant id="updet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="2">
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<occupation mode="ground" spindataset="1"/>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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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="O" href="O.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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<qmc method="vmc" move="pbyp">
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<parameter name="walkers" > 16 </parameter>
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<parameter name="blocks" > 100 </parameter>
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<parameter name="steps" > 40 </parameter>
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<parameter name="subSteps" > 4 </parameter>
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<parameter name="timestep" > 0.3 </parameter>
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<parameter name="warmupSteps" > 100 </parameter>
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</qmc>
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</simulation>
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