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PDoakORNLPDoakORNL
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more tolerances updated
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-15
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-15
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‎tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt

+9-9
Original file line numberDiff line numberDiff line change
@@ -619,7 +619,7 @@ if(QMC_MIXED_PRECISION)
619619
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy"
620620
"-4.44192720 0.0002")
621621
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion"
622-
"-25.55133363 0.000002")
622+
"-25.55133363 0.00002")
623623
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp"
624624
"-11.69255184 0.0002")
625625
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp"
@@ -635,7 +635,7 @@ if(QMC_MIXED_PRECISION)
635635
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy"
636636
"-4.23387512 0.0002")
637637
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion"
638-
"-25.55133363 0.000002")
638+
"-25.55133363 0.00002")
639639
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp"
640640
"-13.74506329 0.0002")
641641
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp"
@@ -651,7 +651,7 @@ if(QMC_MIXED_PRECISION)
651651
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "eeenergy"
652652
"-3.69096631 0.0002")
653653
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "ionion"
654-
"-25.55133363 0.000002")
654+
"-25.55133363 0.00002")
655655
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp"
656656
"-15.85799109 0.0005")
657657
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp"
@@ -785,7 +785,7 @@ if(QMC_MIXED_PRECISION)
785785
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy"
786786
"-4.90724094 0.00003")
787787
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion"
788-
"-25.55133363 0.000002")
788+
"-25.55133363 0.00002")
789789
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp"
790790
"-13.85965673 0.0002")
791791
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp"
@@ -801,7 +801,7 @@ if(QMC_MIXED_PRECISION)
801801
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy"
802802
"-4.45806315 0.00003")
803803
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion"
804-
"-25.55133363 0.000002")
804+
"-25.55133363 0.00002")
805805
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp"
806806
"-14.75288075 0.0002")
807807
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp"
@@ -817,7 +817,7 @@ if(QMC_MIXED_PRECISION)
817817
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy"
818818
"-4.81842941 0.00003")
819819
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion"
820-
"-25.55133363 0.000002")
820+
"-25.55133363 0.00002")
821821
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp"
822822
"-12.98244950 0.0002")
823823
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp"
@@ -833,7 +833,7 @@ if(QMC_MIXED_PRECISION)
833833
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy"
834834
"-4.45926415 0.00003")
835835
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion"
836-
"-25.55133363 0.000002")
836+
"-25.55133363 0.00002")
837837
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp"
838838
"-13.74208188 0.0002")
839839
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp"
@@ -849,7 +849,7 @@ if(QMC_MIXED_PRECISION)
849849
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy"
850850
"-4.93674832 0.00003")
851851
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion"
852-
"-25.55133363 0.000002")
852+
"-25.55133363 0.00002")
853853
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp"
854854
"-11.60307190 0.0002")
855855
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp"
@@ -865,7 +865,7 @@ if(QMC_MIXED_PRECISION)
865865
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy"
866866
"-5.59636306 0.00003")
867867
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion"
868-
"-25.55133363 0.000002")
868+
"-25.55133363 0.00002")
869869
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp"
870870
"-10.52715232 0.0002")
871871
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp"

‎tests/solids/diamondC_2x1x1_pp/CMakeLists.txt

+6-6
Original file line numberDiff line numberDiff line change
@@ -1376,7 +1376,7 @@ if(QMC_MIXED_PRECISION)
13761376
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic" "20.19340480 0.0005")
13771377
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" "-41.91131606 0.0001")
13781378
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy" "-4.94686188 0.00003")
1379-
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion" "-25.55133363 0.000002")
1379+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion" "-25.55133363 0.00002")
13801380
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp" "-13.34477165 0.0002")
13811381
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" "1.93165028 0.0001")
13821382
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "flux" "-10.14767210 0.001")
@@ -1386,7 +1386,7 @@ if(QMC_MIXED_PRECISION)
13861386
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic" "21.53819515 0.0005")
13871387
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" "-43.52735438 0.0001")
13881388
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy" "-5.77073014 0.00003")
1389-
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion" "-25.55133363 0.000002")
1389+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion" "-25.55133363 0.00002")
13901390
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp" "-13.96799663 0.0002")
13911391
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" "1.76270731 0.0001")
13921392
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "flux" "2.38005678 0.001")
@@ -1396,7 +1396,7 @@ if(QMC_MIXED_PRECISION)
13961396
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic" "21.24965809 0.0005")
13971397
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" "-43.23329602 0.0001")
13981398
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy" "-5.54241465 0.00003")
1399-
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion" "-25.55133363 0.000002")
1399+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion" "-25.55133363 0.00002")
14001400
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp" "-14.52283021 0.0002")
14011401
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" "2.38327034 0.0001")
14021402
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "flux" "0.18637741 0.001")
@@ -1406,7 +1406,7 @@ if(QMC_MIXED_PRECISION)
14061406
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic" "20.19428493 0.0005")
14071407
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" "-41.91131162 0.0001")
14081408
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy" "-4.94686188 0.00003")
1409-
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion" "-25.55133363 0.000002")
1409+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion" "-25.55133363 0.00002")
14101410
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp" "-13.34477165 0.0002")
14111411
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" "1.93165472 0.0001")
14121412
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "flux" "-10.14942551 0.001")
@@ -1416,7 +1416,7 @@ if(QMC_MIXED_PRECISION)
14161416
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic" "21.53710746 0.0005")
14171417
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" "-43.52725913 0.0001")
14181418
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy" "-5.77057594 0.00003")
1419-
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion" "-25.55133363 0.000002")
1419+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion" "-25.55133363 0.00002")
14201420
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp" "-13.96787348 0.0002")
14211421
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" "1.76250879 0.0001")
14221422
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "flux" "2.38866285 0.001")
@@ -1426,7 +1426,7 @@ if(QMC_MIXED_PRECISION)
14261426
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic" "21.25165864 0.0005")
14271427
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" "-43.23306179 0.0001")
14281428
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy" "-5.54248445 0.00003")
1429-
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion" "-25.55133363 0.000002")
1429+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion" "-25.55133363 0.00002")
14301430
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp" "-14.52254631 0.0002")
14311431
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" "2.38328871 0.0001")
14321432
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "flux" "0.17778549 0.001")

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