PBC gaussian #706
Tests LDA Gaussian complete
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1 @@ | ||
| dft-inputs/C_Diamond.h5 |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1 @@ | ||
| ../diamondC_1x1x1-Gaussian_pp/C.BFD.xml |
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| Original file line number | Diff line number | Diff line change |
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| IF(ENABLE_SOA) | ||
| LIST(APPEND DIAMOND_SCALARS "totenergy" "-21.702829 0.017") | ||
| LIST(APPEND DIAMOND_SCALARS "kinetic" "20.706 0.067") | ||
| LIST(APPEND DIAMOND_SCALARS "potential" "-42.409 0.067") | ||
| LIST(APPEND DIAMOND_SCALARS "eeenergy" "-5.361 0.021") | ||
| LIST(APPEND DIAMOND_SCALARS "ionion" "-25.55 0.00") | ||
| LIST(APPEND DIAMOND_SCALARS "localecp" "-13.244 0.079") | ||
| LIST(APPEND DIAMOND_SCALARS "nonlocalecp" "1.748 0.045") | ||
| LIST(APPEND DIAMOND_SCALARS "samples" "6880 0.0") | ||
| # LIST(APPEND DIAMOND_SCALARS "flux" "0.0 0.4") | ||
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There was a problem hiding this comment. Update all the values according to your ref run. |
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| QMC_RUN_AND_CHECK(short-diamondC_2x1x1_pp-vmc_gaussian_sdj | ||
| "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp" | ||
| qmc_short | ||
| qmc_short.in.xml | ||
| 1 16 | ||
| TRUE | ||
| 0 DIAMOND_SCALARS # VMC | ||
| ) | ||
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| # Reference DMC run in qmc-ref "-21.807657 0.095185" | ||
| LIST(APPEND DIAMOND_DMC_SCALARS "totenergy" "-21.807657 0.095185") | ||
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| QMC_RUN_AND_CHECK(short-diamondC_2x1x1_pp-dmc_gaussian_sdj | ||
| "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp" | ||
| qmc_short_vmc_dmc | ||
| qmc_short_vmc_dmc.in.xml | ||
| 1 16 | ||
| TRUE | ||
| 1 DIAMOND_DMC_SCALARS # DMC | ||
| ) | ||
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| # | ||
| # Long tests | ||
| # | ||
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| LIST(APPEND LONG_DIAMOND_SCALARS "totenergy" "-21.709193 0.006340") | ||
| LIST(APPEND LONG_DIAMOND_SCALARS "samples" "49600 0.0") | ||
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| QMC_RUN_AND_CHECK(long-diamondC_2x1x1_pp-vmc_gaussian_sdj | ||
| "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp" | ||
| qmc_long | ||
| qmc_long.in.xml | ||
| 1 16 | ||
| TRUE | ||
| 0 LONG_DIAMOND_SCALARS # VMC | ||
| ) | ||
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| # Reference DMC run in qmc-ref "-21.840087 +/- 0.026449" | ||
| LIST(APPEND LONG_DIAMOND_DMC_SCALARS "totenergy" "-21.840087 0.026449") | ||
| QMC_RUN_AND_CHECK(long-diamondC_2x1x1_pp-dmc_gaussian_sdj | ||
| "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp" | ||
| qmc_long_vmc_dmc | ||
| qmc_long_vmc_dmc.in.xml | ||
| 1 16 | ||
| TRUE | ||
| 1 LONG_DIAMOND_DMC_SCALARS # DMC | ||
| ) | ||
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| ELSE() | ||
| MESSAGE("Skipping all tests since PBC gaussians only enabled with SOA") | ||
| ENDIF() | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1 @@ | ||
| dft-inputs/C_Diamond.h5 |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,36 @@ | ||
| <?xml version="1.0"?> | ||
| <qmcsystem> | ||
| <simulationcell> | ||
| <parameter name="lattice"> | ||
| 6.74632230000000e+00 6.74632230000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 3.37316115000000e+00 3.37316115000000e+00 | ||
| 3.37316115000000e+00 0.00000000000000e+00 3.37316115000000e+00 | ||
| </parameter> | ||
| <parameter name="bconds">p p p</parameter> | ||
| <parameter name="LR_dim_cutoff">15</parameter> | ||
| </simulationcell> | ||
| <particleset name="ion0" size="4"> | ||
| <group name="C"> | ||
| <parameter name="charge">4</parameter> | ||
| <parameter name="valence">4</parameter> | ||
| <parameter name="atomicnumber">6</parameter> | ||
| </group> | ||
| <attrib name="position" datatype="posArray"> | ||
| 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 | ||
| 1.6865805750e+00 1.6865805750e+00 1.6865805750e+00 | ||
| 3.3731611500e+00 3.3731611500e+00 0.0000000000e+00 | ||
| 5.0597417250e+00 5.0597417250e+00 1.6865805750e+00 | ||
| </attrib> | ||
| <attrib name="ionid" datatype="stringArray"> | ||
| C C C C | ||
| </attrib> | ||
| </particleset> | ||
| <particleset name="e" random="yes" randomsrc="ion0"> | ||
| <group name="u" size="8"> | ||
| <parameter name="charge">-1</parameter> | ||
| </group> | ||
| <group name="d" size="8"> | ||
| <parameter name="charge">-1</parameter> | ||
| </group> | ||
| </particleset> | ||
| </qmcsystem> |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,30 @@ | ||
| <?xml version="1.0"?> | ||
| <qmcsystem> | ||
| <wavefunction name="psi0" target="e"> | ||
| <determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" twist="0 0 0" href="../C_Diamond.h5" PBCimages="5 5 5"> | ||
| <slaterdeterminant> | ||
| <determinant id="updet" size="8"> | ||
| <occupation mode="ground"/> | ||
| <coefficient size="116" spindataset="0"/> | ||
| </determinant> | ||
| <determinant id="downdet" size="8"> | ||
| <occupation mode="ground"/> | ||
| <coefficient size="116" spindataset="0"/> | ||
| </determinant> | ||
| </slaterdeterminant> | ||
| </determinantset> | ||
| <jastrow name="J2" type="Two-Body" function="Bspline" print="yes"> | ||
| <correlation size="10" speciesA="u" speciesB="u"> | ||
| <coefficients id="uu" type="Array"> 0.3019254237 0.2517951909 0.2061570882 0.1641736643 0.1269421094 0.09561604135 0.06839479985 0.04632683097 0.02721411268 0.01465252</coefficients> | ||
| </correlation> | ||
| <correlation size="10" speciesA="u" speciesB="d"> | ||
| <coefficients id="ud" type="Array"> 0.5022561801 0.4048443902 0.3216075783 0.2492321374 0.1884420469 0.1383293395 0.09666256943 0.0639067195 0.03677653401 0.01946279858</coefficients> | ||
| </correlation> | ||
| </jastrow> | ||
| <jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes"> | ||
| <correlation size="10" cusp="0" elementType="C"> | ||
| <coefficients id="eC" type="Array"> -0.2418983031 -0.2330046528 -0.2188560081 -0.1998074922 -0.1762538476 -0.1457518169 -0.1132881432 -0.08069267659 -0.04840654078 -0.0254674871</coefficients> | ||
| </correlation> | ||
| </jastrow> | ||
| </wavefunction> | ||
| </qmcsystem> |
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fix the test name typo
gausiantogaussian