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Add MPC test to diamondC_1x1x1_pp testset.

This commit is contained in:
Hyeondeok-Shin 2019-03-22 01:40:49 -05:00 committed by GitHub
parent ee4fa3359d
commit d6392f8bc0
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GPG Key ID: 4AEE18F83AFDEB23
10 changed files with 16 additions and 0 deletions
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7
tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
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@ -7,6 +7,7 @@
LIST(APPEND DIAMOND_SCALARS "localecp" "-7.046740 0.020")
LIST(APPEND DIAMOND_SCALARS "nonlocalecp" "0.597119 0.0056")
LIST(APPEND DIAMOND_SCALARS "samples" "128000 0.0")
LIST(APPEND DIAMOND_SCALARS "mpc" "-2.453044 0.004431")
# LIST(APPEND DIAMOND_SCALARS "flux" "0.0 0.4")
QMC_RUN_AND_CHECK(short-diamondC_1x1x1_pp-vmc_sdj
@ -84,6 +85,7 @@ ENDIF()
LIST(APPEND DIAMOND_DMC_SCALARS "localecp" "-7.1518 0.0323")
LIST(APPEND DIAMOND_DMC_SCALARS "nonlocalecp" "0.62688 0.0080")
LIST(APPEND DIAMOND_DMC_SCALARS "eeenergy" "-2.71641 0.0073")
LIST(APPEND DIAMOND_DMC_SCALARS "mpc" "-2.47994 0.00779")
QMC_RUN_AND_CHECK(short-diamondC_1x1x1_pp-dmc_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
@ -148,6 +150,7 @@ ENDIF()
LIST(APPEND LONG_DIAMOND_SCALARS "totenergy" "-10.491445 0.000065")
LIST(APPEND LONG_DIAMOND_SCALARS "samples" "122880000 0.0")
LIST(APPEND LONG_DIAMOND_SCALARS "flux" "0.0 0.03")
LIST(APPEND LONG_DIAMOND_SCALARS "mpc" "-2.453044 0.000143")
QMC_RUN_AND_CHECK(long-diamondC_1x1x1_pp-vmc_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
@ -176,6 +179,7 @@ IF(NOT QMC_CUDA)
LIST(APPEND LONG_DIAMOND_ALLP_SCALARS "ionion" "-12.77566752 0.0004")
LIST(APPEND LONG_DIAMOND_ALLP_SCALARS "localecp" "-7.046740 0.0065")
LIST(APPEND LONG_DIAMOND_ALLP_SCALARS "nonlocalecp" "0.597119 0.0019")
LIST(APPEND LONG_DIAMOND_ALLP_SCALARS "mpc" "-2.453044 0.0014")
LIST(APPEND LONG_DIAMOND_ALLP_SCALARS "samples" "1280000 0.0")
#DMC ref
LIST(APPEND LONG_DIAMOND_DMC_ALLP_SCALARS "totenergy" "-10.5316 0.0008")
@ -184,6 +188,7 @@ IF(NOT QMC_CUDA)
LIST(APPEND LONG_DIAMOND_DMC_ALLP_SCALARS "localecp" "-7.1518 0.0108")
LIST(APPEND LONG_DIAMOND_DMC_ALLP_SCALARS "nonlocalecp" "0.62688 0.0027")
LIST(APPEND LONG_DIAMOND_DMC_ALLP_SCALARS "eeenergy" "-2.71641 0.0028")
LIST(APPEND LONG_DIAMOND_DMC_ALLP_SCALARS "mpc" "-2.47943 0.00268")
QMC_RUN_AND_CHECK(long-diamondC_1x1x1_pp-vmc-dmc-allp_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
@ -210,6 +215,8 @@ ENDIF()
# Reference DMC run in qmc-ref "-10.531583 0.000265"
LIST(APPEND LONG_DIAMOND_DMC_SCALARS "totenergy" "-10.531583 0.000815")
LIST(APPEND LONG_DIAMOND_DMC_SCALARS "mpc" "-2.47994 0.00246")
QMC_RUN_AND_CHECK(long-diamondC_1x1x1_pp-dmc_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
qmc_long_vmc_dmc

1
tests/solids/diamondC_1x1x1_pp/qmc_long-meshf.in.xml
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@ -77,6 +77,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
<estimator type="flux" name="Flux"/>
</hamiltonian>
</qmcsystem>

1
tests/solids/diamondC_1x1x1_pp/qmc_long.in.xml
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@ -78,6 +78,7 @@
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<estimator type="flux" name="Flux"/>
<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp">

1
tests/solids/diamondC_1x1x1_pp/qmc_long_vmc_dmc.in.xml
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@ -77,6 +77,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
<!-- <estimator type="flux" name="Flux"/> -->
</hamiltonian>
</qmcsystem>

1
tests/solids/diamondC_1x1x1_pp/qmc_long_vmc_dmc_allp.in.xml
View File

@ -77,6 +77,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
<!-- <estimator type="flux" name="Flux"/> -->
</hamiltonian>
</qmcsystem>

1
tests/solids/diamondC_1x1x1_pp/qmc_short-meshf.in.xml
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@ -77,6 +77,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
<estimator type="flux" name="Flux"/>
</hamiltonian>
</qmcsystem>

1
tests/solids/diamondC_1x1x1_pp/qmc_short.in.xml
View File

@ -77,6 +77,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
<estimator type="flux" name="Flux"/>
</hamiltonian>
</qmcsystem>

1
tests/solids/diamondC_1x1x1_pp/qmc_short_hybridrep.in.xml
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@ -81,6 +81,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
<estimator type="flux" name="Flux"/>
</hamiltonian>
</qmcsystem>

1
tests/solids/diamondC_1x1x1_pp/qmc_short_vmc_dmc.in.xml
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@ -77,6 +77,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
<!-- <estimator type="flux" name="Flux"/> -->
</hamiltonian>
</qmcsystem>

1
tests/solids/diamondC_1x1x1_pp/qmc_short_vmc_dmc_allp.in.xml
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@ -77,6 +77,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
<!-- <estimator type="flux" name="Flux"/> -->
</hamiltonian>
</qmcsystem>