update of baselines for deterministic tests

tests/solids/diamondC_1x1x1-Gaussian_pp/CMakeLists.txt

@@ -95,7 +95,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_SCALARS "kinetic" "10.15426733 0.000221")
   list(APPEND DET_DIAMOND_SCALARS "potential" "-20.42328009 0.000005")
   list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.329163913 0.000003")
-  list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77567012 0.000001")
+  list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_SCALARS "localecp" "-6.762353003 0.000007")
   list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.44390473 0.000001")
   list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0")
@@ -127,7 +127,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "kinetic" "12.23702380 0.000221")
   list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "potential" "-23.06376891 0.000015")
   list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "eeenergy" "-3.00267948 0.000003")
-  list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "ionion" "-12.77567012 0.000001")
+  list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "localecp" "-7.99462588 0.00002")
   list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "nonlocalecp" "0.70920650 0.00001")
   list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "samples" "9 0.0")

tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/CMakeLists.txt

@@ -51,7 +51,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-2.50996032 0.000002")
   list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-7.67975015 0.00001")
   list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "0.33604476 0.000005")
-  list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-12.77567016 0.000001")
+  list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-12.77566507 0.000001")
   if(QMC_COMPLEX)
     #DMC
     list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-10.99915119 0.00002")
@@ -60,7 +60,7 @@ if(QMC_MIXED_PRECISION)
     list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-2.97216487 0.000002")
     list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-6.84338204 0.000002")
     list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "-0.35256283 0.000002")
-    list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-12.77567016 0.000001")
+    list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-12.77566507 0.000001")
   else()
     #DMC
     list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-10.63742696 0.00002")
@@ -69,7 +69,7 @@ if(QMC_MIXED_PRECISION)
     list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-2.72638743 0.000002")
     list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-7.91852665 0.00002")
     list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "0.70941796 0.00002")
-    list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-12.77567016 0.000001")
+    list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-12.77566507 0.000001")
   endif()
 else()
   #VMC

tests/solids/diamondC_1x1x1_pp/CMakeLists.txt

@@ -242,7 +242,7 @@ list(APPEND LONG_DIAMOND_ALLP_SCALARS "totenergy" "-10.491445 0.0065")
 list(APPEND LONG_DIAMOND_ALLP_SCALARS "kinetic" "11.434392 0.006")
 list(APPEND LONG_DIAMOND_ALLP_SCALARS "potential" "-21.925822 0.006")
 list(APPEND LONG_DIAMOND_ALLP_SCALARS "eeenergy" "-2.700534 0.0015")
-list(APPEND LONG_DIAMOND_ALLP_SCALARS "ionion" "-12.77567000 0.0004")
+list(APPEND LONG_DIAMOND_ALLP_SCALARS "ionion" "-12.77566507 0.00001")
 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")
@@ -1267,7 +1267,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "14.67050590 0.00001980")
   list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-24.81885848 0.00003")
   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 "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-8.35089725 0.00005")
   list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.14867641 0.00002")
   list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.24606471 0.00001149")
@@ -1303,7 +1303,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "12.60307264 0.00022263")
   list(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-23.26040613 0.00001348")
   list(APPEND DET_DIAMOND_MESHF_SCALARS "eeenergy" "-3.48893504 0.00000280")
-  list(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_MESHF_SCALARS "localecp" "-8.52555859 0.00002025")
   list(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "1.52975113 0.00000811")
   list(APPEND DET_DIAMOND_MESHF_SCALARS "mpc" "-3.34182284 0.00000307")
@@ -1339,7 +1339,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_KSPACE_SCALARS "kinetic" "11.79557753 0.00001421")
   list(APPEND DET_DIAMOND_KSPACE_SCALARS "potential" "-22.22624477 0.00000791")
   list(APPEND DET_DIAMOND_KSPACE_SCALARS "eeenergy" "-1.30357070 0.00000629")
-  list(APPEND DET_DIAMOND_KSPACE_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_KSPACE_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_KSPACE_SCALARS "localecp" "-9.17379702 0.00001481")
   list(APPEND DET_DIAMOND_KSPACE_SCALARS "nonlocalecp" "1.02680376 0.00000270")
   list(APPEND DET_DIAMOND_KSPACE_SCALARS "mpc" "-1.00378374 0.00000754")
@@ -1377,7 +1377,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_DMC_SCALARS "kinetic" "4.49057680 0.00001257")
   list(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-15.01388990 0.00000253")
   list(APPEND DET_DIAMOND_DMC_SCALARS "eeenergy" "0.83205956 0.00000157")
-  list(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_DMC_SCALARS "localecp" "-4.00159178 0.00000147")
   list(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "0.93131260 0.000001")
   list(APPEND DET_DIAMOND_DMC_SCALARS "mpc" "1.40050428 0.00000225")
@@ -1411,7 +1411,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "9.63546916 0.00001143")
   list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.47214772 0.00000463")
   list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.70238228  0.00000125")
-  list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77567050 0.000001")
+  list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-4.36957276 0.0000047")
   list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.37547763 0.000001 ")
   list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.42116567 0.000001")
@@ -1446,7 +1446,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "9.00930034 0.00001647")
   list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-18.54051114 0.00000446")
   list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-2.11983595 0.000001")
-  list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-4.36659965 0.00000448")
   list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "0.72159739 0.00000178")
   list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-1.93675985 0.00000122")
@@ -1456,7 +1456,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "14.41362921 0.00003329")
   list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-24.98245366 0.00003051")
   list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-2.89879032 0.00000133")
-  list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-15.41387689 0.00001471")
   list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10588419 0.00001448")
   list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905734 0.00000179")
@@ -1466,7 +1466,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "19.70827934 0.00003064")
   list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-28.64051062 0.00001851")
   list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-1.15369571 0.00000776")
-  list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-16.18244873 0.00001536")
   list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "1.47130834 0.00000689")
   list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-0.80671517 0.00000857")
@@ -1526,7 +1526,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "kinetic" "12.21076917 0.00000858")
   list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.72964386 0.00000257")
   list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "eeenergy" "-1.39227245 0.000001")
-  list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "localecp" "-8.27168446 0.0000035")
   list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "-0.29001602 0.00000126")
   list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "mpc" "-0.95019080 0.00000112")
@@ -1536,7 +1536,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "kinetic" "13.81347725 0.0000143")
   list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-24.38354103 0.00000366")
   list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "eeenergy" "-2.08653505 0.000001")
-  list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77567000  0.000001")
+  list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "localecp" "-10.59945535 0.00000897")
   list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "1.07811994 0.00000743")
   list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "mpc" "-2.00098290 0.000001")
@@ -1546,7 +1546,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "kinetic" "7.04049333 0.00000959")
   list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-17.57593026 0.00000443")
   list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "eeenergy" "-1.15002939 0.00000344")
-  list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "localecp" "-3.78048184 0.00000184")
   list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.13025148 0.000001")
   list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "mpc" "-1.01499425 0.00000365")
@@ -1556,7 +1556,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "kinetic" "11.45079701 0.00000847")
   list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-21.17426291 0.00000232")
   list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "eeenergy" "-1.73937136 0.000001")
-  list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "localecp" "-8.33546910 0.00000206")
   list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.67624709 0.00000168")
   list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "mpc" "-1.50889162 0.000001")
@@ -1683,7 +1683,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "kinetic" "11.35705140 0.00003064")
   list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "potential" "-21.79959076 0.00000232")
   list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "eeenergy" "-0.69361370 0.00000776")
-  list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "localecp" "-9.65190864 0.00001536")
   list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "nonlocalecp" "1.32159905 0.00000689")
   list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "mpc" "-0.23519803 0.00000857")
@@ -1692,7 +1692,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "kinetic" "12.78036761 0.00003064")
   list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "potential" "-23.27326883 0.00000232")
   list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "eeenergy" "-1.36300017 0.00000776")
-  list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "localecp" "-10.21261249 0.00001536")
   list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "nonlocalecp" "1.07801130 0.00000689")
   list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "mpc" "-0.98142311 0.00000857")
@@ -1701,7 +1701,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "kinetic" "14.08671956 0.00003064")
   list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "potential" "-24.59736212 0.00000232")
   list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "eeenergy" "-1.90175515 0.00000776")
-  list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "localecp" "-11.18722424 0.00001536")
   list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "nonlocalecp" "1.26728473 0.00000689")
   list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "mpc" "-1.59078038 0.00000857")
@@ -1755,27 +1755,27 @@ if(QMC_MIXED_PRECISION)
   #v0
   list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "totenergy" "-10.34857080 0.00001861")
   list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "kinetic" "9.94328567 0.00003064")
-  list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "potential" "-20.29186355 0.00000232")
+  list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "potential" "-20.29185640 0.00000232")
   list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "eeenergy" "-2.70623197 0.00000776")
-  list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "ionion" "-12.77566333 0.000001")
   list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "localecp" "-5.26283000 0.00001536")
   list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "nonlocalecp" "0.45287649 0.00000689")
   list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "mpc" "-2.43479306 0.00000857")
   #v1
   list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "totenergy" "-10.47605841 0.00001861")
   list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "kinetic" "10.81438943 0.00003064")
-  list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "potential" "-21.29044786 0.00000232")
+  list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "potential" "-21.29044088 0.00000232")
   list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "eeenergy" "-2.90631955 0.00000776")
-  list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "ionion" "-12.77566370 0.000001")
   list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "localecp" "-5.56045812 0.00001536")
   list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "nonlocalecp" "-0.04800030 0.00000689")
   list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "mpc" "-2.64915619 0.00000857")
   #v3
   list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "totenergy" "-10.29166891 0.00001861")
   list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "kinetic" "12.08875246 0.00003064")
-  list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "potential" "-22.38042133 0.00000232")
+  list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "potential" "-22.38041792 0.00000232")
   list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "eeenergy" "-2.82248174 0.00000776")
-  list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "ionion" "-12.77567000 0.000001")
+  list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "ionion" "-12.77566535 0.000001")
   list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "localecp" "-6.53921012 0.00001536")
   list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "nonlocalecp" "-0.24305956 0.00000689")
   list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "mpc" "-2.57378019 0.00000857")

tests/solids/diamondC_2x1x1-Gaussian_pp/CMakeLists.txt

@@ -97,7 +97,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_SCALARS "kinetic" "15.76862594 0.000516")
   list(APPEND DET_DIAMOND_SCALARS "potential" "-38.46978416 0.000025")
   list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-5.67930456 0.000009")
-  list(APPEND DET_DIAMOND_SCALARS "ionion" "-25.55133282 0.000001")
+  list(APPEND DET_DIAMOND_SCALARS "ionion" "-25.55132413 0.000001")
   list(APPEND DET_DIAMOND_SCALARS "localecp" "-12.0143307 0.000051")
   list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "4.77523301 0.000026")
   list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0")
@@ -141,7 +141,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND-r1-t4_SCALARS "kinetic" "18.72979475 0.000516")
   list(APPEND DET_DIAMOND-r1-t4_SCALARS "potential" "-40.85806527 0.000025")
   list(APPEND DET_DIAMOND-r1-t4_SCALARS "eeenergy" "-4.65173512 0.000009")
-  list(APPEND DET_DIAMOND-r1-t4_SCALARS "ionion" "-25.55133196 0.000001")
+  list(APPEND DET_DIAMOND-r1-t4_SCALARS "ionion" "-25.55132413 0.000001")
   list(APPEND DET_DIAMOND-r1-t4_SCALARS "localecp" "-12.55060882 0.000051")
   list(APPEND DET_DIAMOND-r1-t4_SCALARS "nonlocalecp" "1.89561077 0.000026")
 else()