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PDoakORNLPDoakORNL
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update of baselines for deterministic tests
1 parent 088aae0 commit a4bd470

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6 files changed

+70
-70
lines changed

6 files changed

+70
-70
lines changed

‎tests/solids/diamondC_1x1x1-Gaussian_pp/CMakeLists.txt

+2-2
Original file line numberDiff line numberDiff line change
@@ -95,7 +95,7 @@ if(QMC_MIXED_PRECISION)
9595
list(APPEND DET_DIAMOND_SCALARS "kinetic" "10.15426733 0.000221")
9696
list(APPEND DET_DIAMOND_SCALARS "potential" "-20.42328009 0.000005")
9797
list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.329163913 0.000003")
98-
list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77567012 0.000001")
98+
list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77566507 0.000001")
9999
list(APPEND DET_DIAMOND_SCALARS "localecp" "-6.762353003 0.000007")
100100
list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.44390473 0.000001")
101101
list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0")
@@ -127,7 +127,7 @@ if(QMC_MIXED_PRECISION)
127127
list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "kinetic" "12.23702380 0.000221")
128128
list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "potential" "-23.06376891 0.000015")
129129
list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "eeenergy" "-3.00267948 0.000003")
130-
list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "ionion" "-12.77567012 0.000001")
130+
list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "ionion" "-12.77566507 0.000001")
131131
list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "localecp" "-7.99462588 0.00002")
132132
list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "nonlocalecp" "0.70920650 0.00001")
133133
list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "samples" "9 0.0")

‎tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/CMakeLists.txt

+3-3
Original file line numberDiff line numberDiff line change
@@ -51,7 +51,7 @@ if(QMC_MIXED_PRECISION)
5151
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-2.50996032 0.000002")
5252
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-7.67975015 0.00001")
5353
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "0.33604476 0.000005")
54-
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-12.77567016 0.000001")
54+
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-12.77566507 0.000001")
5555
if(QMC_COMPLEX)
5656
#DMC
5757
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-10.99915119 0.00002")
@@ -60,7 +60,7 @@ if(QMC_MIXED_PRECISION)
6060
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-2.97216487 0.000002")
6161
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-6.84338204 0.000002")
6262
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "-0.35256283 0.000002")
63-
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-12.77567016 0.000001")
63+
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-12.77566507 0.000001")
6464
else()
6565
#DMC
6666
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-10.63742696 0.00002")
@@ -69,7 +69,7 @@ if(QMC_MIXED_PRECISION)
6969
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-2.72638743 0.000002")
7070
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-7.91852665 0.00002")
7171
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "0.70941796 0.00002")
72-
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-12.77567016 0.000001")
72+
list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-12.77566507 0.000001")
7373
endif()
7474
else()
7575
#VMC

‎tests/solids/diamondC_1x1x1_pp/CMakeLists.txt

+22-22
Original file line numberDiff line numberDiff line change
@@ -242,7 +242,7 @@ list(APPEND LONG_DIAMOND_ALLP_SCALARS "totenergy" "-10.491445 0.0065")
242242
list(APPEND LONG_DIAMOND_ALLP_SCALARS "kinetic" "11.434392 0.006")
243243
list(APPEND LONG_DIAMOND_ALLP_SCALARS "potential" "-21.925822 0.006")
244244
list(APPEND LONG_DIAMOND_ALLP_SCALARS "eeenergy" "-2.700534 0.0015")
245-
list(APPEND LONG_DIAMOND_ALLP_SCALARS "ionion" "-12.77567000 0.0004")
245+
list(APPEND LONG_DIAMOND_ALLP_SCALARS "ionion" "-12.77566507 0.00001")
246246
list(APPEND LONG_DIAMOND_ALLP_SCALARS "localecp" "-7.046740 0.0065")
247247
list(APPEND LONG_DIAMOND_ALLP_SCALARS "nonlocalecp" "0.597119 0.0019")
248248
list(APPEND LONG_DIAMOND_ALLP_SCALARS "mpc" "-2.453044 0.0014")
@@ -1267,7 +1267,7 @@ if(QMC_MIXED_PRECISION)
12671267
list(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "14.67050590 0.00001980")
12681268
list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-24.81885848 0.00003")
12691269
list(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-3.54361899 0.00001190")
1270-
list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77567050 0.000001")
1270+
list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77566507 0.000001")
12711271
list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-8.35089725 0.00005")
12721272
list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.14867641 0.00002")
12731273
list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.24606471 0.00001149")
@@ -1303,7 +1303,7 @@ if(QMC_MIXED_PRECISION)
13031303
list(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "12.60307264 0.00022263")
13041304
list(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-23.26040613 0.00001348")
13051305
list(APPEND DET_DIAMOND_MESHF_SCALARS "eeenergy" "-3.48893504 0.00000280")
1306-
list(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77567000 0.000001")
1306+
list(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77566507 0.000001")
13071307
list(APPEND DET_DIAMOND_MESHF_SCALARS "localecp" "-8.52555859 0.00002025")
13081308
list(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "1.52975113 0.00000811")
13091309
list(APPEND DET_DIAMOND_MESHF_SCALARS "mpc" "-3.34182284 0.00000307")
@@ -1339,7 +1339,7 @@ if(QMC_MIXED_PRECISION)
13391339
list(APPEND DET_DIAMOND_KSPACE_SCALARS "kinetic" "11.79557753 0.00001421")
13401340
list(APPEND DET_DIAMOND_KSPACE_SCALARS "potential" "-22.22624477 0.00000791")
13411341
list(APPEND DET_DIAMOND_KSPACE_SCALARS "eeenergy" "-1.30357070 0.00000629")
1342-
list(APPEND DET_DIAMOND_KSPACE_SCALARS "ionion" "-12.77567000 0.000001")
1342+
list(APPEND DET_DIAMOND_KSPACE_SCALARS "ionion" "-12.77566507 0.000001")
13431343
list(APPEND DET_DIAMOND_KSPACE_SCALARS "localecp" "-9.17379702 0.00001481")
13441344
list(APPEND DET_DIAMOND_KSPACE_SCALARS "nonlocalecp" "1.02680376 0.00000270")
13451345
list(APPEND DET_DIAMOND_KSPACE_SCALARS "mpc" "-1.00378374 0.00000754")
@@ -1377,7 +1377,7 @@ if(QMC_MIXED_PRECISION)
13771377
list(APPEND DET_DIAMOND_DMC_SCALARS "kinetic" "4.49057680 0.00001257")
13781378
list(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-15.01388990 0.00000253")
13791379
list(APPEND DET_DIAMOND_DMC_SCALARS "eeenergy" "0.83205956 0.00000157")
1380-
list(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77567000 0.000001")
1380+
list(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77566507 0.000001")
13811381
list(APPEND DET_DIAMOND_DMC_SCALARS "localecp" "-4.00159178 0.00000147")
13821382
list(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "0.93131260 0.000001")
13831383
list(APPEND DET_DIAMOND_DMC_SCALARS "mpc" "1.40050428 0.00000225")
@@ -1411,7 +1411,7 @@ if(QMC_MIXED_PRECISION)
14111411
list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "9.63546916 0.00001143")
14121412
list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.47214772 0.00000463")
14131413
list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.70238228 0.00000125")
1414-
list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77567050 0.000001")
1414+
list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77566507 0.000001")
14151415
list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-4.36957276 0.0000047")
14161416
list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.37547763 0.000001 ")
14171417
list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.42116567 0.000001")
@@ -1446,7 +1446,7 @@ if(QMC_MIXED_PRECISION)
14461446
list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "9.00930034 0.00001647")
14471447
list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-18.54051114 0.00000446")
14481448
list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-2.11983595 0.000001")
1449-
list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77567000 0.000001")
1449+
list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77566507 0.000001")
14501450
list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-4.36659965 0.00000448")
14511451
list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "0.72159739 0.00000178")
14521452
list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-1.93675985 0.00000122")
@@ -1456,7 +1456,7 @@ if(QMC_MIXED_PRECISION)
14561456
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "14.41362921 0.00003329")
14571457
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-24.98245366 0.00003051")
14581458
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-2.89879032 0.00000133")
1459-
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77567000 0.000001")
1459+
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77566507 0.000001")
14601460
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-15.41387689 0.00001471")
14611461
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10588419 0.00001448")
14621462
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905734 0.00000179")
@@ -1466,7 +1466,7 @@ if(QMC_MIXED_PRECISION)
14661466
list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "19.70827934 0.00003064")
14671467
list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-28.64051062 0.00001851")
14681468
list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-1.15369571 0.00000776")
1469-
list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77567000 0.000001")
1469+
list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77566507 0.000001")
14701470
list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-16.18244873 0.00001536")
14711471
list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "1.47130834 0.00000689")
14721472
list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-0.80671517 0.00000857")
@@ -1526,7 +1526,7 @@ if(QMC_MIXED_PRECISION)
15261526
list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "kinetic" "12.21076917 0.00000858")
15271527
list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.72964386 0.00000257")
15281528
list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "eeenergy" "-1.39227245 0.000001")
1529-
list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001")
1529+
list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77566507 0.000001")
15301530
list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "localecp" "-8.27168446 0.0000035")
15311531
list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "-0.29001602 0.00000126")
15321532
list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "mpc" "-0.95019080 0.00000112")
@@ -1536,7 +1536,7 @@ if(QMC_MIXED_PRECISION)
15361536
list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "kinetic" "13.81347725 0.0000143")
15371537
list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-24.38354103 0.00000366")
15381538
list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "eeenergy" "-2.08653505 0.000001")
1539-
list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77567000 0.000001")
1539+
list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77566507 0.000001")
15401540
list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "localecp" "-10.59945535 0.00000897")
15411541
list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "1.07811994 0.00000743")
15421542
list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "mpc" "-2.00098290 0.000001")
@@ -1546,7 +1546,7 @@ if(QMC_MIXED_PRECISION)
15461546
list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "kinetic" "7.04049333 0.00000959")
15471547
list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-17.57593026 0.00000443")
15481548
list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "eeenergy" "-1.15002939 0.00000344")
1549-
list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001")
1549+
list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77566507 0.000001")
15501550
list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "localecp" "-3.78048184 0.00000184")
15511551
list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.13025148 0.000001")
15521552
list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "mpc" "-1.01499425 0.00000365")
@@ -1556,7 +1556,7 @@ if(QMC_MIXED_PRECISION)
15561556
list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "kinetic" "11.45079701 0.00000847")
15571557
list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-21.17426291 0.00000232")
15581558
list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "eeenergy" "-1.73937136 0.000001")
1559-
list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77567000 0.000001")
1559+
list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77566507 0.000001")
15601560
list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "localecp" "-8.33546910 0.00000206")
15611561
list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.67624709 0.00000168")
15621562
list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "mpc" "-1.50889162 0.000001")
@@ -1683,7 +1683,7 @@ if(QMC_MIXED_PRECISION)
16831683
list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "kinetic" "11.35705140 0.00003064")
16841684
list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "potential" "-21.79959076 0.00000232")
16851685
list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "eeenergy" "-0.69361370 0.00000776")
1686-
list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "ionion" "-12.77567000 0.000001")
1686+
list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "ionion" "-12.77566507 0.000001")
16871687
list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "localecp" "-9.65190864 0.00001536")
16881688
list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "nonlocalecp" "1.32159905 0.00000689")
16891689
list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "mpc" "-0.23519803 0.00000857")
@@ -1692,7 +1692,7 @@ if(QMC_MIXED_PRECISION)
16921692
list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "kinetic" "12.78036761 0.00003064")
16931693
list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "potential" "-23.27326883 0.00000232")
16941694
list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "eeenergy" "-1.36300017 0.00000776")
1695-
list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "ionion" "-12.77567000 0.000001")
1695+
list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "ionion" "-12.77566507 0.000001")
16961696
list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "localecp" "-10.21261249 0.00001536")
16971697
list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "nonlocalecp" "1.07801130 0.00000689")
16981698
list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "mpc" "-0.98142311 0.00000857")
@@ -1701,7 +1701,7 @@ if(QMC_MIXED_PRECISION)
17011701
list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "kinetic" "14.08671956 0.00003064")
17021702
list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "potential" "-24.59736212 0.00000232")
17031703
list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "eeenergy" "-1.90175515 0.00000776")
1704-
list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "ionion" "-12.77567000 0.000001")
1704+
list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "ionion" "-12.77566507 0.000001")
17051705
list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "localecp" "-11.18722424 0.00001536")
17061706
list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "nonlocalecp" "1.26728473 0.00000689")
17071707
list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "mpc" "-1.59078038 0.00000857")
@@ -1755,27 +1755,27 @@ if(QMC_MIXED_PRECISION)
17551755
#v0
17561756
list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "totenergy" "-10.34857080 0.00001861")
17571757
list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "kinetic" "9.94328567 0.00003064")
1758-
list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "potential" "-20.29186355 0.00000232")
1758+
list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "potential" "-20.29185640 0.00000232")
17591759
list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "eeenergy" "-2.70623197 0.00000776")
1760-
list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "ionion" "-12.77567000 0.000001")
1760+
list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "ionion" "-12.77566333 0.000001")
17611761
list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "localecp" "-5.26283000 0.00001536")
17621762
list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "nonlocalecp" "0.45287649 0.00000689")
17631763
list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "mpc" "-2.43479306 0.00000857")
17641764
#v1
17651765
list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "totenergy" "-10.47605841 0.00001861")
17661766
list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "kinetic" "10.81438943 0.00003064")
1767-
list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "potential" "-21.29044786 0.00000232")
1767+
list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "potential" "-21.29044088 0.00000232")
17681768
list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "eeenergy" "-2.90631955 0.00000776")
1769-
list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "ionion" "-12.77567000 0.000001")
1769+
list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "ionion" "-12.77566370 0.000001")
17701770
list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "localecp" "-5.56045812 0.00001536")
17711771
list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "nonlocalecp" "-0.04800030 0.00000689")
17721772
list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "mpc" "-2.64915619 0.00000857")
17731773
#v3
17741774
list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "totenergy" "-10.29166891 0.00001861")
17751775
list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "kinetic" "12.08875246 0.00003064")
1776-
list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "potential" "-22.38042133 0.00000232")
1776+
list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "potential" "-22.38041792 0.00000232")
17771777
list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "eeenergy" "-2.82248174 0.00000776")
1778-
list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "ionion" "-12.77567000 0.000001")
1778+
list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "ionion" "-12.77566535 0.000001")
17791779
list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "localecp" "-6.53921012 0.00001536")
17801780
list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "nonlocalecp" "-0.24305956 0.00000689")
17811781
list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "mpc" "-2.57378019 0.00000857")

‎tests/solids/diamondC_2x1x1-Gaussian_pp/CMakeLists.txt

+2-2
Original file line numberDiff line numberDiff line change
@@ -97,7 +97,7 @@ if(QMC_MIXED_PRECISION)
9797
list(APPEND DET_DIAMOND_SCALARS "kinetic" "15.76862594 0.000516")
9898
list(APPEND DET_DIAMOND_SCALARS "potential" "-38.46978416 0.000025")
9999
list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-5.67930456 0.000009")
100-
list(APPEND DET_DIAMOND_SCALARS "ionion" "-25.55133282 0.000001")
100+
list(APPEND DET_DIAMOND_SCALARS "ionion" "-25.55132413 0.000001")
101101
list(APPEND DET_DIAMOND_SCALARS "localecp" "-12.0143307 0.000051")
102102
list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "4.77523301 0.000026")
103103
list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0")
@@ -141,7 +141,7 @@ if(QMC_MIXED_PRECISION)
141141
list(APPEND DET_DIAMOND-r1-t4_SCALARS "kinetic" "18.72979475 0.000516")
142142
list(APPEND DET_DIAMOND-r1-t4_SCALARS "potential" "-40.85806527 0.000025")
143143
list(APPEND DET_DIAMOND-r1-t4_SCALARS "eeenergy" "-4.65173512 0.000009")
144-
list(APPEND DET_DIAMOND-r1-t4_SCALARS "ionion" "-25.55133196 0.000001")
144+
list(APPEND DET_DIAMOND-r1-t4_SCALARS "ionion" "-25.55132413 0.000001")
145145
list(APPEND DET_DIAMOND-r1-t4_SCALARS "localecp" "-12.55060882 0.000051")
146146
list(APPEND DET_DIAMOND-r1-t4_SCALARS "nonlocalecp" "1.89561077 0.000026")
147147
else()

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