mirror of https://github.com/QMCPACK/qmcpack.git
Add deterministic tests for excited state to diamondC_1x1x1_pp
This commit is contained in:
parent
5331f85b24
commit
c4c6bd2b64
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@ -460,6 +460,52 @@ ENDIF()
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0 DET_DIAMOND_SCALARS # VMC
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)
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IF(QMC_MIXED_PRECISION)
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IF(QMC_COMPLEX)
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.41183124 0.00002215")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "12.45901380 0.00002646")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-21.87084504 0.00000661")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-2.52408475 0.00000199")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77566744 0.00000265")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-6.28771209 0.00000658")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.28338076 0.00000788")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-2.25993371 0.0000041")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-14.97660158 0.00009664")
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ELSE()
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.41183124 0.00001842")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "12.45901380 0.00001793")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-21.87084504 0.00000737")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-2.52408475 0.00000242")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77566744 0.00000265")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-6.28771209 0.00001011")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.28338076 0.00000583")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-2.25993371 0.00000312")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-14.97660158 0.00004515")
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ENDIF()
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ELSE()
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.41183124 0.000001")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "12.45901380 0.000001")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-21.87084504 0.000001")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-2.52408475 0.000001")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77566744 0.000001")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-6.28771209 0.000001")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.28338076 0.000001")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-2.25993371 0.000001")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0")
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LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-14.97660158 0.000001")
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ENDIF()
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QMC_RUN_AND_CHECK(deterministic-diamondC_1x1x1_pp-vmc_sdj_excited
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"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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det_qmc_short_excited
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det_qmc_short_excited.in.xml
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1 1
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TRUE
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0 DET_DIAMOND_EXCITED_SCALARS # VMC
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)
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IF(QMC_MIXED_PRECISION)
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IF(QMC_COMPLEX)
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LIST(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.65617656 0.00024683")
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@ -595,3 +641,46 @@ ENDIF()
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TRUE
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1 DET_DIAMOND_DMC_SCALARS # DMC
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)
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IF(QMC_MIXED_PRECISION)
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IF(QMC_COMPLEX)
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.53268995 0.00001161")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "10.18368235 0.00001792")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.71637230 0.0000074")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.38849743 0.0000032")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77566744 0.00000265")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-4.96629755 0.0000081")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.41409012 0.00000158")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.00358802 0.0000054")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "samples" "9 0.0")
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ELSE()
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.53268995 0.0002301")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "10.18368235 0.00002106")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.71637230 0.00000737")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.38849743 0.0000032")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77566744 0.00000265")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-4.96629755 0.00000809")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.41409012 0.0000016")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.00358802 0.0000054")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "samples" "9 0.0")
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ENDIF()
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ELSE()
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.53268995 0.000001")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "10.18368235 0.000001")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.71637230 0.000001")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.38849743 0.000001")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77566744 0.000001")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-4.96629755 0.000001")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.41409012 0.000001")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.00358802 0.000001")
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LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "samples" "9 0.0")
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ENDIF()
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QMC_RUN_AND_CHECK(deterministic-diamondC_1x1x1_pp-dmc_sdj_excited
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"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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det_qmc_short_vmc_dmc_excited
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det_qmc_short_vmc_dmc_excited.in.xml
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1 1
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TRUE
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1 DET_DIAMOND_DMC_EXCITED_SCALARS # DMC
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)
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@ -0,0 +1,96 @@
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<?xml version="1.0"?>
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<simulation>
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<project id="det_qmc_short_excited" 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="17"/>
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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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<determinantset type="einspline" href="pwscf.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="excited" spindataset="0">
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-4 5
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</occupation>
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</determinant>
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<determinant id="downdet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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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">
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-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">
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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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</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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<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
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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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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers" > 1 </parameter>
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<parameter name="blocks" > 3 </parameter>
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<parameter name="steps" > 3 </parameter>
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<parameter name="subSteps" > 2 </parameter>
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<parameter name="timestep" > 0.3 </parameter>
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<parameter name="warmupSteps" > 3 </parameter>
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</qmc>
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</simulation>
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@ -0,0 +1,109 @@
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<?xml version="1.0"?>
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<simulation>
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<project id="det_qmc_short_vmc_dmc_excited" 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="863"/>
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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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<determinantset type="einspline" href="pwscf.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="excited" spindataset="0">
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-4 5
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</occupation>
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</determinant>
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<determinant id="downdet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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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">
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-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">
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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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</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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<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
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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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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers"> 1 </parameter>
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<parameter name="substeps"> 1 </parameter>
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<parameter name="warmupSteps"> 1 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="blocks"> 1 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="-1">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="targetwalkers"> 1 </parameter>
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<parameter name="reconfiguration"> no </parameter>
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<parameter name="warmupSteps"> 3 </parameter>
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<parameter name="timestep"> 0.005 </parameter>
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<parameter name="steps"> 3 </parameter>
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<parameter name="blocks"> 3 </parameter>
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<parameter name="nonlocalmoves"> no </parameter>
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</qmc>
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</simulation>
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