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Fix AFQMC example test scalar. 

Check for 'Eloc' (formerly checked for 'Ebound').  Not sure if this is the correct
value to check for, but at least AFQMC builds and test passes.
This commit is contained in:
Mark Dewing 2018-03-28 16:35:17 -05:00
parent a224f8ca1a
commit 9c41ffd470
3 changed files with 6 additions and 4 deletions
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4
CMake/macros.cmake
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@ -152,8 +152,8 @@ ENDFUNCTION()
FUNCTION(QMC_RUN_AND_CHECK BASE_NAME BASE_DIR PREFIX INPUT_FILE PROCS THREADS SHOULD_SUCCEED)
# Map from name of check to appropriate flag for check_scalars.py
LIST(APPEND SCALAR_CHECK_TYPE "kinetic" "totenergy" "variance" "eeenergy" "samples" "potential" "ionion" "localecp" "nonlocalecp" "flux" "kinetic_mixed" "kinetic_pure" "eeenergy_mixed" "eeenergy_pure" "potential_pure" "totenergy_A" "totenergy_B" "dtotenergy_AB" "ionion_A" "ionion_B" "dionion_AB" "eeenergy_A" "eeenergy_B" "deeenergy_AB")
LIST(APPEND CHECK_SCALAR_FLAG "--ke" "--le" "--va" "--ee" "--ts" "--lp" "--ii" "--lpp" "--nlpp" "--fl" "--ke_m" "--ke_p" "--ee_m" "--ee_p" "--lp_p" "--le_A" "--le_B" "--dle_AB" "--ii_A" "--ii_B" "--dii_AB" "--ee_A" "--ee_B" "--dee_AB")
LIST(APPEND SCALAR_CHECK_TYPE "kinetic" "totenergy" "variance" "eeenergy" "samples" "potential" "ionion" "localecp" "nonlocalecp" "flux" "kinetic_mixed" "kinetic_pure" "eeenergy_mixed" "eeenergy_pure" "potential_pure" "totenergy_A" "totenergy_B" "dtotenergy_AB" "ionion_A" "ionion_B" "dionion_AB" "eeenergy_A" "eeenergy_B" "deeenergy_AB" "Eloc")
LIST(APPEND CHECK_SCALAR_FLAG "--ke" "--le" "--va" "--ee" "--ts" "--lp" "--ii" "--lpp" "--nlpp" "--fl" "--ke_m" "--ke_p" "--ee_m" "--ee_p" "--lp_p" "--le_A" "--le_B" "--dle_AB" "--ii_A" "--ii_B" "--dii_AB" "--ee_A" "--ee_B" "--dee_AB" "--eloc")
SET( TEST_ADDED FALSE )
SET( FULL_NAME "${BASE_NAME}-${PROCS}-${THREADS}" )

2
examples/afqmc/n2_vdz/CMakeLists.txt
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@ -1,7 +1,7 @@
INCLUDE( "${qmcpack_SOURCE_DIR}/CMake/macros.cmake" )
LIST(APPEND AFQMC_N2_SCALARS "Ebound" "-109.26 0.02")
LIST(APPEND AFQMC_N2_SCALARS "Eloc" "-109.26 0.02")
QMC_RUN_AND_CHECK(short-afqmc-N2_vdz
"${CMAKE_SOURCE_DIR}/examples/afqmc/n2_vdz"

4
utils/check_scalars.py
View File

@ -187,7 +187,9 @@ def read_command_line():
dii_AB = "dIonIon_0_1",
ee_A = "ElecElec_0",
ee_B = "ElecElec_1",
dee_AB = "dElecElec_0_1"
dee_AB = "dElecElec_0_1",
# AFQMC
eloc = "Eloc"
)
for qshort in sorted(quantities.keys()):