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ye-luoye-luo
committedNov 6, 2024
Update deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch-mwalkers-serialized_sdj reference values.
serialize calls makeMoveAndCheck which has outOfBound(displ) check.
1 parent 71cdc19 commit d1add4e

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‎tests/solids/diamondC_2x1x1_pp/CMakeLists.txt

+129-3
Original file line numberDiff line numberDiff line change
@@ -879,6 +879,132 @@ qmc_run_and_check(
879879
DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS # DMC
880880
)
881881

882+
if(QMC_MIXED_PRECISION)
883+
if(QMC_COMPLEX)
884+
# VMC without drift
885+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "totenergy" "-21.69591605 0.0005")
886+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "kinetic" "20.59152300 0.0005")
887+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "potential" "-42.28743906 0.0001")
888+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "eeenergy" "-4.99385904 0.00003")
889+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "ionion" "-25.55133345 0.000002")
890+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "localecp" "-13.52316837 0.0002")
891+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "nonlocalecp" "1.78092056 0.0001")
892+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "flux" "0.04231199 0.001")
893+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "samples" "144.00000000 0.0")
894+
# VMC with drift
895+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "totenergy" "-21.46785464 0.0005")
896+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "kinetic" "20.01371014 0.0005")
897+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "potential" "-41.48156478 0.0001")
898+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "eeenergy" "-5.33482570 0.00003")
899+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "ionion" "-25.55133345 0.000002")
900+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "localecp" "-12.01852844 0.0002")
901+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "nonlocalecp" "1.42312156 0.0001")
902+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "flux" "-3.44516609 0.001")
903+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "samples" "144 0.0")
904+
# DMC
905+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "totenergy" "-21.45772409 0.0005")
906+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "kinetic" "19.99149153 0.0005")
907+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "potential" "-41.44921562 0.0001")
908+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "eeenergy" "-5.08977813 0.00003")
909+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "ionion" "-25.55133345 0.000002")
910+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "localecp" "-11.98988102 0.0002")
911+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "nonlocalecp" "1.18177600 0.0001")
912+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "flux" "-11.51920996 0.001")
913+
else()
914+
# VMC without drift
915+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "totenergy" "-21.69763430 0.0005")
916+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "kinetic" "20.58979677 0.0005")
917+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "potential" "-42.28743106 0.0001")
918+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "eeenergy" "-4.99385904 0.00003")
919+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "ionion" "-25.55133345 0.000002")
920+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "localecp" "-13.52316837 0.0002")
921+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "nonlocalecp" "1.78092855 0.0001")
922+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "flux" "0.04614580 0.001")
923+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "samples" "144.00000000 0.0")
924+
# VMC with drift
925+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "totenergy" "-21.46644283 0.0005")
926+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "kinetic" "20.01428913 0.0005")
927+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "potential" "-41.48073196 0.0001")
928+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "eeenergy" "-5.33498643 0.00003")
929+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "ionion" "-25.55133345 0.000002")
930+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "localecp" "-12.01816179 0.0002")
931+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "nonlocalecp" "1.42374846 0.0001")
932+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "flux" "-3.47440676 0.001")
933+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "samples" "144.00000000 0.0")
934+
# DMC
935+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "totenergy" "-21.45899663 0.0005")
936+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "kinetic" "19.99034278 0.0005")
937+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "potential" "-41.44933941 0.0001")
938+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "eeenergy" "-5.08983408 0.00003")
939+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "ionion" "-25.55133345 0.000002")
940+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "localecp" "-11.98992030 0.0002")
941+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "nonlocalecp" "1.18174540 0.0001")
942+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "flux" "-11.51845874 0.001")
943+
endif()
944+
else()
945+
if(QMC_COMPLEX)
946+
# VMC without drift
947+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "totenergy" "-21.68270259 0.000001")
948+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "kinetic" "21.11748654 0.000001")
949+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "potential" "-42.80018913 0.000001")
950+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "eeenergy" "-4.83342167 0.000001")
951+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "ionion" "-25.55132719 0.000001")
952+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "localecp" "-14.45356410 0.000001")
953+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "nonlocalecp" "2.03812375 0.000001")
954+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "flux" "-3.27806191 0.00001")
955+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "samples" "144.00000000 0.0")
956+
# VMC with drift
957+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "totenergy" "-21.69033565 0.000001")
958+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "kinetic" "19.35771944 0.000001")
959+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "potential" "-41.04805509 0.000001")
960+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "eeenergy" "-5.44399570 0.000001")
961+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "ionion" "-25.55132719 0.000001")
962+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "localecp" "-11.91329806 0.000001")
963+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "nonlocalecp" "1.86056579 0.000001")
964+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "flux" "-11.42913925 0.000001")
965+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "samples" "144 0.0")
966+
# DMC
967+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "totenergy" "-21.68513132 0.000001")
968+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "kinetic" "18.13275914 0.000001")
969+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "potential" "-39.81789045 0.000001")
970+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "eeenergy" "-5.04401097 0.000001")
971+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "ionion" "-25.55132719 0.000001")
972+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "localecp" "-11.35350432 0.000001")
973+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "nonlocalecp" "2.13095195 0.000001")
974+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "flux" "-3.25659187 0.000001")
975+
else()
976+
# VMC without drift
977+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "totenergy" "-21.68486281 0.000001")
978+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "kinetic" "21.11532515 0.000001")
979+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "potential" "-42.80018795 0.000001")
980+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "eeenergy" "-4.83342167 0.000001")
981+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "ionion" "-25.55132719 0.000001")
982+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "localecp" "-14.45356410 0.000001")
983+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "nonlocalecp" "2.03812493 0.000001")
984+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "flux" "-3.27346848 0.000001")
985+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS "samples" "144 0.0")
986+
# VMC with drift
987+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "totenergy" "-21.68976712 0.000001")
988+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "kinetic" "19.35818905 0.000001")
989+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "potential" "-41.04795617 0.000001")
990+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "eeenergy" "-5.44394275 0.000001")
991+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "ionion" "-25.55132719 0.000001")
992+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "localecp" "-11.91325982 0.000001")
993+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "nonlocalecp" "1.86057352 0.000001")
994+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "flux" "-11.43151415 0.00001")
995+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS "samples" "144.00000000 0.0")
996+
# DMC
997+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "totenergy" "-21.68569623 0.000001")
998+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "kinetic" "18.13220853 0.000001")
999+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "potential" "-39.81790476 0.000001")
1000+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "eeenergy" "-5.04410274 0.000001")
1001+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "ionion" "-25.55132719 0.000001")
1002+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "localecp" "-11.35334286 0.000001")
1003+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "nonlocalecp" "2.13086795 0.00001")
1004+
list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS "flux" "-3.26009227 0.00001")
1005+
endif()
1006+
endif()
1007+
8821008
qmc_run_and_check(
8831009
deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch-mwalkers-serialized_sdj
8841010
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1_pp"
@@ -888,11 +1014,11 @@ qmc_run_and_check(
8881014
4
8891015
TRUE
8901016
0
891-
DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS # VMC without drift
1017+
DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_1_SCALARS # VMC without drift
8921018
1
893-
DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS # VMC with drift
1019+
DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_2_SCALARS # VMC with drift
8941020
2
895-
DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS # DMC
1021+
DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS_SERIALIZED-r1-t4_3_SCALARS # DMC
8961022
)
8971023

8981024
qmc_run_and_check(

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