Merge pull request #5326 from prckent/gaussianvariance

Increase variance tols in Gaussian basis tests
QMCPACK · Feb 20, 2025 · a19cf8d · a19cf8d
2 parents 3b51250 + e08f7cc
commit a19cf8d
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Showing 4 changed files with 5 additions and 5 deletions.
diff --git a/tests/solids/Al-1x1x1-Gaussian_pp_ShiftedTwist/CMakeLists.txt b/tests/solids/Al-1x1x1-Gaussian_pp_ShiftedTwist/CMakeLists.txt
@@ -27,7 +27,7 @@ if(QMC_COMPLEX)
   # Compare directly to Hartree Fock Energy of: E=-8.072494830814307
   #Data generated using utils/make_ref_data.sh  Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT qmc_ref/qmc_short.s000.scalar.dat  qmc_ref/qmc_ref_long.s000.scalar.dat
   list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "totenergy" "-8.072494830814307 0.025268003771")
-  list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "variance" "0.929704520713 0.046252853972")
+  list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "variance" "0.929704520713 0.5")
   list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "kinetic" "3.564934899261 0.015825393834")
   list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "potential" "-11.637571841025 0.029573348064")
   list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "eeenergy" "-3.109468568661 0.026007614629")

diff --git a/tests/solids/diamondC_1x1x1-Gaussian_pp_Tw_cplx/CMakeLists.txt b/tests/solids/diamondC_1x1x1-Gaussian_pp_Tw_cplx/CMakeLists.txt
@@ -39,7 +39,7 @@ if(QMC_COMPLEX)
   # Compare directly to Hartree Fock Energy of: E=-11.187187769284947
   #Data generated using utils/make_ref_data.sh  diamondC_1x1x1-Gaussian_pp_Tw_cplx_SHORT qmc_ref/qmc_short.s000.scalar.dat  qmc_ref/qmc_ref_long.s000.scalar.dat
   list(APPEND diamondC_1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "totenergy" "-11.187187769284947 0.015799832919")
-  list(APPEND diamondC_1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "variance" "1.893849107587 0.087708561871")
+  list(APPEND diamondC_1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "variance" "1.893849107587 0.15")
   list(APPEND diamondC_1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "kinetic" "8.992601869357 0.048503358207")
   list(APPEND diamondC_1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "potential" "-20.180009436360 0.051663837931")
   list(APPEND diamondC_1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "eeenergy" "-2.603439510064 0.018396250955")

diff --git a/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx_MSD_excited/CMakeLists.txt b/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx_MSD_excited/CMakeLists.txt
@@ -60,7 +60,7 @@ if(QMC_COMPLEX)
 
   #Data generated using utils/make_ref_data.sh  diamondC_2x1x1-Gaussian_pp_cplx_MSD_GROUND_SHORT vmc_short_ground.s000.scalar.dat  qmc_ref_ground_long_noj.s000.scalar.dat
   list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_GROUND_SHORT_SCALARS "totenergy" "-21.3657227937065 0.068654689630")
-  list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_GROUND_SHORT_SCALARS "variance" "4.173318575244 0.28")
+  list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_GROUND_SHORT_SCALARS "variance" "4.173318575244 0.7")
   list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_GROUND_SHORT_SCALARS "kinetic" "19.757886856418 0.297513259260")
   list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_GROUND_SHORT_SCALARS "potential" "-41.123130287178 0.282895938880")
   list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_GROUND_SHORT_SCALARS "eeenergy" "-4.603005269151 0.085411994867")
@@ -126,7 +126,7 @@ if(QMC_COMPLEX)
 
   #Data generated using utils/make_ref_data.sh diamondC_2x1x1-Gaussian_pp_cplx_MSD_EXCITED_SHORT vmc_short_excited_noj.s000.scalar.dat  qmc_ref_excited_long.s000.scalar.dat
   list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_EXCITED_SHORT_SCALARS "totenergy" "-20.7021278060674 0.053373569209")
-  list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_EXCITED_SHORT_SCALARS "variance" "4.153573777819 0.215901996866")
+  list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_EXCITED_SHORT_SCALARS "variance" "4.153573777819 0.5")
   list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_EXCITED_SHORT_SCALARS "kinetic" "20.630997778670 0.186121488914")
   list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_EXCITED_SHORT_SCALARS "potential" "-41.333533646609 0.197753128678")
   list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_MSD_EXCITED_SHORT_SCALARS "eeenergy" "-4.670554461220 0.057273234412")

diff --git a/tests/solids/diamondC_2x1x1-Gaussian_pp_kpts/CMakeLists.txt b/tests/solids/diamondC_2x1x1-Gaussian_pp_kpts/CMakeLists.txt
@@ -5,7 +5,7 @@ if(QMC_COMPLEX)
   #Data generated using utils/make_ref_data.sh DIAMOND qmc_short.s000.scalar.dat ../qmc-ref/qmc_ref_long.s000.scalar.dat
   list(APPEND DIAMOND_SCALARS "HartreeFock" "-21.20673553792076 0.0")
   list(APPEND DIAMOND_SCALARS "totenergy" "-21.207748159198 0.034802492057")
-  list(APPEND DIAMOND_SCALARS "variance" "4.489893400599 0.215879917849")
+  list(APPEND DIAMOND_SCALARS "variance" "4.489893400599 0.6")
   list(APPEND DIAMOND_SCALARS "kinetic" "19.913500891733 0.146083699450")
   list(APPEND DIAMOND_SCALARS "potential" "-41.121249050943 0.162975074780")
   list(APPEND DIAMOND_SCALARS "eeenergy" "-4.465700045066 0.036509787281")