From a4bd470848f728d1ca3847df7f43d0f53539507c Mon Sep 17 00:00:00 2001 From: "Peter Doak (epd)" Date: Thu, 20 Feb 2025 14:46:00 -0500 Subject: [PATCH] update of baselines for deterministic tests --- .../diamondC_1x1x1-Gaussian_pp/CMakeLists.txt | 4 +- .../CMakeLists.txt | 6 +-- tests/solids/diamondC_1x1x1_pp/CMakeLists.txt | 44 ++++++++-------- .../diamondC_2x1x1-Gaussian_pp/CMakeLists.txt | 4 +- .../CMakeLists.txt | 32 ++++++------ tests/solids/diamondC_2x1x1_pp/CMakeLists.txt | 50 +++++++++---------- 6 files changed, 70 insertions(+), 70 deletions(-) diff --git a/tests/solids/diamondC_1x1x1-Gaussian_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1-Gaussian_pp/CMakeLists.txt index 09d1fd5c4d..b0125965d0 100644 --- a/tests/solids/diamondC_1x1x1-Gaussian_pp/CMakeLists.txt +++ b/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") diff --git a/tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/CMakeLists.txt b/tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/CMakeLists.txt index 526e79aa95..4b03319a54 100644 --- a/tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/CMakeLists.txt +++ b/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 diff --git a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt index 1f3b6d75f1..9477320dfd 100644 --- a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt +++ b/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") diff --git a/tests/solids/diamondC_2x1x1-Gaussian_pp/CMakeLists.txt b/tests/solids/diamondC_2x1x1-Gaussian_pp/CMakeLists.txt index 650ad26859..0981bbd504 100644 --- a/tests/solids/diamondC_2x1x1-Gaussian_pp/CMakeLists.txt +++ b/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() diff --git a/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt b/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt index 9c8ea26d4e..ac3d03cf72 100644 --- a/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt +++ b/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt @@ -52,7 +52,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-4.77761915 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-10.90122112 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "1.10699937 0.0001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-25.55132413 0.000002") #DMC list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-21.69556787 0.0005") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "kinetic" "18.36514441 0.0005") @@ -60,7 +60,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-5.32649930 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-10.70569492 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "1.52281538 0.0001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-25.55132413 0.000002") else() # VMC list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "totenergy" "-21.00670927 0.0005") @@ -69,7 +69,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-4.24910344 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-13.65564795 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "1.60484851 0.0001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-25.55132413 0.000002") #DMC list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-21.62353122 0.0005") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "kinetic" "20.66684133 0.0005") @@ -77,7 +77,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-4.94421717 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-13.24215237 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "1.44733044 0.0001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-25.55132413 0.000002") endif() else() if(QMC_COMPLEX) @@ -143,7 +143,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "eeenergy" "-4.20408649 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "ionion" - "-25.55133363 0.000002") + "-25.55132413 0.000002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "localecp" "-14.93105730 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp" @@ -159,7 +159,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy" "-4.99765058 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion" - "-25.55133363 0.000002") + "-25.55132413 0.000002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp" "-14.00169909 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" @@ -175,7 +175,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy" "-4.47590829 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion" - "-25.55133363 0.000002") + "-25.55132413 0.000002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "localecp" "-15.03973198 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp" @@ -191,7 +191,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "eeenergy" "-4.43122622 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "ionion" - "-25.55133363 0.000002") + "-25.55132413 0.000002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "localecp" "-12.89019745 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp" @@ -207,7 +207,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy" "-4.34588506 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion" - "-25.55133363 0.000002") + "-25.55132413 0.000002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp" "-13.94038870 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" @@ -223,7 +223,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy" "-4.03628785 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion" - "-25.55133363 0.000002") + "-25.55132413 0.000002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "localecp" "-14.32128624 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp" @@ -405,7 +405,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "eeenergy" "-5.04910503 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion" - "-25.55133363 0.000002") + "-25.55132413 0.000002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "localecp" "-10.87790041 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp" @@ -421,7 +421,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy" "-4.64881369 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion" - "-25.55133363 0.000002") + "-25.55132413 0.000002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp" "-14.32409006 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" @@ -437,7 +437,7 @@ if(QMC_MIXED_PRECISION) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy" "-4.62934502 0.00003") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion" - "-25.55133363 0.000002") + "-25.55132413 0.000002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp" "-14.42788710 0.0002") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" @@ -503,7 +503,7 @@ else() list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "eeenergy" "-5.06956602 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion" - "-25.55132719 0.000001") + "-25.55132413 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "localecp" "-12.19151812 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp" @@ -519,7 +519,7 @@ else() list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy" "-4.69046880 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion" - "-25.55132719 0.000001") + "-25.55132413 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp" "-13.26890009 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" @@ -535,7 +535,7 @@ else() list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy" "-4.90231612 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion" - "-25.55132719 0.000001") + "-25.55132413 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp" "-13.86140151 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" diff --git a/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt index 4b39c51cf4..f0fd3082d3 100644 --- a/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt +++ b/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt @@ -327,7 +327,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.25970008 0.00012922") list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56500083 0.00009881") list(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-7.25690848 0.00002388") - list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55133296 0.0000014") + list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132413 0.0000014") list(APPEND DET_DIAMOND2_SCALARS "localecp" "-10.85086697 0.00021079") list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09409341 0.00008703") list(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0") @@ -338,7 +338,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.26598410 0.00014541") list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56735736 0.00007327") list(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-7.25613581 0.00002740") - list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55133291 0.00000135") + list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132413 0.00000135") list(APPEND DET_DIAMOND2_SCALARS "localecp" "-10.85690056 0.00018856") list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09698211 0.00010037") list(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0") @@ -399,7 +399,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "19.81050328 0.00005723") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.71023491 0.00004795") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-4.88692256 0.00001674") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133347 0.000002") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-12.28339315 0.00005318") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01141963 0.00000726") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") @@ -409,7 +409,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "19.80808002 0.00006011") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.71000239 0.00004784") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-4.88667164 0.00001946") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133347 0.0000015") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132413 0.0000015") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-12.28328453 0.00004867") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01130431 0.00000802") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") @@ -458,7 +458,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "16.53206588 0.00002208") list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.48037247 0.00002475") list(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-4.25515637 0.00000418") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55133296 0.0000014") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132413 0.0000014") list(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-9.39410011 0.00002983") list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72022581 0.0000045") list(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0") @@ -468,7 +468,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "16.53548278 0.00002493") list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.48014302 0.00002767") list(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-4.25504497 0.00000506") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55133291 0.00000135") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132413 0.00000135") list(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-9.39386018 0.00002929") list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72009549 0.0000045") list(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0") @@ -526,7 +526,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "22.66898761 0.00001749") list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.71426623 0.00000912") list(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-6.17623877 0.00000144") - list(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55133291 0.00000135") + list(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132413 0.00000135") list(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-9.10933337 0.00000562") list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.87736218 0.00000442") list(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0") @@ -580,7 +580,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.78874085 0.00002343") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-44.85577373 0.00001142") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.88258752 0.00000163") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55133347 0.0000015") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132413 0.0000015") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.39536396 0.00001074") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "2.97349421 0.00001354") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0") @@ -636,7 +636,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "kinetic" "19.77013829 0.0005") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "potential" "-41.07208174 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "eeenergy" "-6.35883147 0.00003") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "localecp" "-10.53491810 0.0002") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "nonlocalecp" "1.37300099 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "flux" "-9.80945206 0.001") @@ -647,7 +647,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "kinetic" "19.21031605 0.0005") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "potential" "-41.26065015 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "eeenergy" "-6.68405093 0.00003") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "localecp" "-10.92577863 0.0002") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "nonlocalecp" "1.90051333 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "flux" "-0.31142934 0.001") @@ -657,7 +657,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "kinetic" "19.76116869 0.0005") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "potential" "-41.07208140 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "eeenergy" "-6.35883147 0.00003") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "localecp" "-10.53491810 0.0002") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "nonlocalecp" "1.37300133 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "flux" "-9.79154968 0.001") @@ -774,7 +774,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "kinetic" "20.67891363 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "potential" "-42.44378484 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "eeenergy" "-4.97687774 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "localecp" "-13.97216887 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp" "2.05659522 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "flux" "22.16100872 0.001") @@ -784,7 +784,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "kinetic" "22.16238919 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential" "-43.50991019 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy" "-5.07821053 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp" "-14.40620204 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" "1.52584469 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "flux" "1.35192553 0.001") @@ -794,7 +794,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "kinetic" "24.02746675 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "potential" "-45.75247577 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy" "-5.05948524 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "localecp" "-16.92160668 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp" "1.77994960 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "flux" "-15.34938772 0.001") @@ -916,7 +916,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "kinetic" "20.58979677 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "potential" "-42.28743106 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "eeenergy" "-4.99385904 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "localecp" "-13.52316837 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "nonlocalecp" "1.78092855 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "flux" "0.04614580 0.001") @@ -926,7 +926,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "kinetic" "20.01428913 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "potential" "-41.48073196 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "eeenergy" "-5.33498643 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "localecp" "-12.01816179 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "nonlocalecp" "1.42374846 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "flux" "-3.47440676 0.0015") @@ -936,7 +936,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "kinetic" "19.99034278 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "potential" "-41.44933941 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "eeenergy" "-5.08983408 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "ionion" "-25.55133345 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "localecp" "-11.98992030 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "nonlocalecp" "1.18174540 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "flux" "-11.51845874 0.001") @@ -1090,7 +1090,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "kinetic" "19.37039175 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "potential" "-40.95569793 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "eeenergy" "-5.29734575 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion" "-25.55132371 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "localecp" "-11.85045674 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp" "1.74343801 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "flux" "-6.01896369 0.001") @@ -1100,7 +1100,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "kinetic" "19.49451168 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential" "-41.25805477 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy" "-5.74484542 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion" "-25.55132371 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp" "-11.45746322 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" "1.49557430 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "flux" "-1.29073155 0.001") @@ -1110,7 +1110,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "kinetic" "19.10316757 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential" "-41.32873326 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy" "-5.53677170 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion" "-25.55132371 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp" "-12.48674850 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" "2.24611461 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "flux" "-5.99726842 0.001") @@ -1248,7 +1248,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "kinetic" "19.06945306 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential" "-40.64908701 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy" "-4.95910877 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion" "-25.55133363 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp" "-11.60386802 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp" "1.46522161 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "flux" "9.88054883 0.001") @@ -1258,7 +1258,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "kinetic" "21.54062110 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential" "-42.95374255 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy" "-5.02235546 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion" "-25.55133363 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp" "-13.10432010 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp" "0.72425784 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "flux" "-12.59721251 0.001") @@ -1268,7 +1268,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "kinetic" "21.97767070 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "potential" "-43.55734994 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "eeenergy" "-5.25255007 0.00003") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "ionion" "-25.55133363 0.000002") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "ionion" "-25.55132413 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp" "-14.40431020 0.0002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp" "1.65084377 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "flux" "-10.97712288 0.001") @@ -1573,7 +1573,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "17.47460491 0.00002343") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-38.41708469 0.00001142") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "eeenergy" "-5.71281757 0.00000163") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55133347 0.0000015") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55132735 0.0000015") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-8.33525669 0.00001074") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "1.18232314 0.00001354") endif() @@ -1614,7 +1614,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "kinetic" "17.30728109 0.00001749") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "potential" "-31.43386071 0.00000912") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "eeenergy" "-5.82744511 0.00000144") - list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "ionion" "-25.55133371 0.00000135") + list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "ionion" "-25.55132413 0.00000135") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "localecp" "-2.73935358 0.00000562") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "nonlocalecp" "2.68426957 0.00000442") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "samples" "151 0.0")