Merge pull request #4218 from Hyeondeok-Shin/deterministic_test

Update references for statistical integration test and deterministic test for diamond
QMCPACK · Sep 1, 2022 · d28127d · d28127d
2 parents f86ff27 + 641df15
commit d28127d
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Showing 9 changed files with 32,535 additions and 55,035 deletions.
diff --git a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
@@ -135,15 +135,15 @@ qmc_run_and_check(
 )
 
 # Excited state
-list(APPEND DIAMOND_EXCITED_SCALARS "totenergy" "-10.28759285 0.001023")
-list(APPEND DIAMOND_EXCITED_SCALARS "kinetic" "11.41778633 0.066764")
-list(APPEND DIAMOND_EXCITED_SCALARS "potential" "-21.70537918 0.008371")
-list(APPEND DIAMOND_EXCITED_SCALARS "eeenergy" "-2.78731301 0.002097")
-list(APPEND DIAMOND_EXCITED_SCALARS "ionion" "-12.77566741 0.000001")
-list(APPEND DIAMOND_EXCITED_SCALARS "localecp" "-6.74480856 0.009475")
-list(APPEND DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.60240980 0.002763")
+list(APPEND DIAMOND_EXCITED_SCALARS "totenergy" "-10.28757413 0.001966")
+list(APPEND DIAMOND_EXCITED_SCALARS "kinetic" "11.41769866 0.01674")
+list(APPEND DIAMOND_EXCITED_SCALARS "potential" "-21.70527280 0.016756")
+list(APPEND DIAMOND_EXCITED_SCALARS "eeenergy" "-2.78729624 0.004153")
+list(APPEND DIAMOND_EXCITED_SCALARS "ionion" "-12.77566741 0.00001")
+list(APPEND DIAMOND_EXCITED_SCALARS "localecp" "-6.74474055 0.018968")
+list(APPEND DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.60243140 0.005574")
 list(APPEND DIAMOND_EXCITED_SCALARS "samples" "128000 0.0")
-list(APPEND DIAMOND_EXCITED_SCALARS "mpc" "-2.52743302 0.00222")
+list(APPEND DIAMOND_EXCITED_SCALARS "mpc" "-2.52740814 0.004392")
 
 qmc_run_and_check(
   short-diamondC_1x1x1_pp-vmc_sdj_excited
@@ -157,13 +157,13 @@ qmc_run_and_check(
   DIAMOND_EXCITED_SCALARS # VMC
 )
 
-list(APPEND DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-10.33095572 0.002735")
-list(APPEND DIAMOND_DMC_EXCITED_SCALARS "kinetic" "11.48677399 0.027304")
-list(APPEND DIAMOND_DMC_EXCITED_SCALARS "potential" "-21.81772971 0.028082")
-list(APPEND DIAMOND_DMC_EXCITED_SCALARS "localecp" "-6.87597125 0.03417")
-list(APPEND DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.63559539 0.008290")
-list(APPEND DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.80168644 0.00774")
-list(APPEND DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.55373919 0.008215")
+list(APPEND DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-10.33047547 0.002606")
+list(APPEND DIAMOND_DMC_EXCITED_SCALARS "kinetic" "11.48348626 0.026185")
+list(APPEND DIAMOND_DMC_EXCITED_SCALARS "potential" "-21.81396173 0.02679")
+list(APPEND DIAMOND_DMC_EXCITED_SCALARS "localecp" "-6.87151058 0.033201")
+list(APPEND DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.63492715 0.008002")
+list(APPEND DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.80171089 0.007489")
+list(APPEND DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.55372811 0.00795")
 
 qmc_run_and_check(
   short-diamondC_1x1x1_pp-dmc_sdj_excited
@@ -321,9 +321,9 @@ qmc_run_and_check(
 )
 
 # Excited state
-list(APPEND LONG_DIAMOND_EXCITED_SCALARS "totenergy" "-10.28759285 0.000033")
+list(APPEND LONG_DIAMOND_EXCITED_SCALARS "totenergy" "-10.28757413 0.000067")
 list(APPEND LONG_DIAMOND_EXCITED_SCALARS "samples" "122880000 0.0")
-list(APPEND LONG_DIAMOND_EXCITED_SCALARS "flux" "-0.01469770 0.025542")
+list(APPEND LONG_DIAMOND_EXCITED_SCALARS "flux" "-0.01538267 0.03786")
 
 qmc_run_and_check(
   long-diamondC_1x1x1_pp-vmc_sdj_excited
@@ -337,7 +337,7 @@ qmc_run_and_check(
   LONG_DIAMOND_EXCITED_SCALARS # VMC
 )
 
-list(APPEND LONG_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-10.33095572 0.000865")
+list(APPEND LONG_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-10.33047547 0.00086")
 
 qmc_run_and_check(
   long-diamondC_1x1x1_pp-dmc_sdj_excited
@@ -1156,11 +1156,11 @@ if(NOT QMC_CUDA)
     list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-24.81924106 0.00001931")
     list(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-3.54361899 0.00001190")
     list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77567050 0.000001")
-    list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-8.35089725 0.00001516")
+    list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-8.35089725 0.00005")
     list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.14905431 0.00002")
     list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.24606471 0.00001149")
     list(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0")
-    list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-3.81746292 0.00004665")
+    list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-3.81746292 0.0001")
   else()
     list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.14872875 0.000001")
     list(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "14.67051169 0.000001")

diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/qmc_ref_excited.in.xml b/tests/solids/diamondC_1x1x1_pp/qmc-ref/qmc_ref_excited.in.xml
@@ -86,7 +86,7 @@
    <qmc method="vmc" move="pbyp">
       <estimator name="LocalEnergy" hdf5="no"/>
       <parameter name="walkers"             >    16              </parameter>
-      <parameter name="blocks"              >    10000           </parameter>
+      <parameter name="blocks"              >    10000            </parameter>
       <parameter name="steps"               >    7680.0          </parameter>
       <parameter name="subSteps"            >    2               </parameter>
       <parameter name="timestep"            >    0.3             </parameter>