qmcpack Remaining spline spo excited state tests update

Describe the bug

$ grep -R EXCITED |grep -v "DET\|MD\|MSD"
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "totenergy" "-21.117471 0.007937")
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "kinetic" "20.070595 0.043211")
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "potential" "-41.188066 0.044583")
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.453806 0.013619")
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "ionion" "-25.551327 0.00001")
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "localecp" "-11.732568 0.050756")
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.549634 0.018029")
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "samples" "32000 0.0")
diamondC_2x1x1_pp/CMakeLists.txt:  DIAMOND2_EXCITED_SCALARS # VMC
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.359004 0.012291")
diamondC_2x1x1_pp/CMakeLists.txt:  DIAMOND2_DMC_EXCITED_SCALARS # DMC
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND LONG_DIAMOND2_EXCITED_SCALARS "totenergy" "-21.117471 0.00027")
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND LONG_DIAMOND2_EXCITED_SCALARS "samples" "30720000 0.0")
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND LONG_DIAMOND2_EXCITED_SCALARS "flux" "-0.042346 0.075078")
diamondC_2x1x1_pp/CMakeLists.txt:  LONG_DIAMOND2_EXCITED_SCALARS # VMC
diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND LONG_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.359004 0.004056")
diamondC_2x1x1_pp/CMakeLists.txt:  LONG_DIAMOND2_DMC_EXCITED_SCALARS # DMC
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_EXCITED_SCALARS "totenergy" "-9.997214 0.002156")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_EXCITED_SCALARS "kinetic" "11.454674 0.017147")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_EXCITED_SCALARS "potential" "-21.451888 0.017343")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_EXCITED_SCALARS "eeenergy" "-2.790777 0.004311")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_EXCITED_SCALARS "ionion" "-12.77567000 0.00001")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_EXCITED_SCALARS "localecp" "-6.493792 0.019499")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.608349 0.005683")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_EXCITED_SCALARS "samples" "128000 0.0")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_EXCITED_SCALARS "mpc" "-2.504948 0.004507")
diamondC_1x1x1_pp/CMakeLists.txt:  DIAMOND_EXCITED_SCALARS # VMC
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-10.057283 0.003216")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_DMC_EXCITED_SCALARS "kinetic" "11.598366 0.027848")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_DMC_EXCITED_SCALARS "potential" "-21.655650 0.029074")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_DMC_EXCITED_SCALARS "localecp" "-6.711209 0.035888")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.647451 0.008633")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.816225 0.007467")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.548944 0.00801")
diamondC_1x1x1_pp/CMakeLists.txt:  DIAMOND_DMC_EXCITED_SCALARS # DMC
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND LONG_DIAMOND_EXCITED_SCALARS "totenergy" "-9.997214 0.000073")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND LONG_DIAMOND_EXCITED_SCALARS "samples" "122880000 0.0")
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND LONG_DIAMOND_EXCITED_SCALARS "flux" "-0.006826 0.040699")
diamondC_1x1x1_pp/CMakeLists.txt:  LONG_DIAMOND_EXCITED_SCALARS # VMC
diamondC_1x1x1_pp/CMakeLists.txt:list(APPEND LONG_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-10.057283 0.001061")
diamondC_1x1x1_pp/CMakeLists.txt:  LONG_DIAMOND_DMC_EXCITED_SCALARS # DMC

Needs to be updated.

Aug 09 '22 01:08 ye-luo

Please also eyeball Kayahan's excited state "labs" and see if any of them could have been affected.

Aug 09 '22 20:08 prckent

The lab does spin polarized calculation and doesn't get affected.

Aug 09 '22 21:08 ye-luo

Revision needed in a few tests https://cdash.qmcpack.org/CDash/queryTests.php?project=QMCPACK&date=2022-08-20&filtercount=2&showfilters=1&filtercombine=and&field1=testname&compare1=63&value1=excited&field2=testname&compare2=64&value2=C4

Aug 22 '22 03:08 ye-luo