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Fix Be orbital optimization test #4626

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merged 1 commit into from
Jun 6, 2023
Merged

Fix Be orbital optimization test #4626

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45 changes: 24 additions & 21 deletions tests/molecules/Be_STO/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -61,28 +61,31 @@ if(NOT QMC_COMPLEX)
BE_STO_SHORT)


# Test orbital rotation optimization. Energy is HF value. Error comes from
# visual inspection of an ensemble of runs.
list(APPEND BE_STO_OPT_SHORT LocalEnergy -14.57302313 0.05)

qmc_run_and_check_custom_scalar(
BASE_NAME
short-Be_STO-orb_opt
BASE_DIR
"${qmcpack_SOURCE_DIR}/tests/molecules/Be_STO"
PREFIX
be_opt
INPUT_FILE
be_opt.in.xml
PROCS
1
THREADS
16
SERIES
6
SCALAR_VALUES
BE_STO_OPT_SHORT)
if(NOT QMC_MIXED_PRECISION)
# Test orbital rotation optimization. Energy is HF value. Error comes from
# visual inspection of an ensemble of runs.
list(APPEND BE_STO_OPT_SHORT LocalEnergy -14.57302313 0.05)

qmc_run_and_check_custom_scalar(
BASE_NAME
short-Be_STO-orb_opt
BASE_DIR
"${qmcpack_SOURCE_DIR}/tests/molecules/Be_STO"
PREFIX
be_opt
INPUT_FILE
be_opt.in.xml
PROCS
1
THREADS
16
SERIES
4
SCALAR_VALUES
BE_STO_OPT_SHORT)
else()
message(VERBOSE "Skipping Be_STO orb_opt tests because linear optimizer is not supported by mixed precision builds (QMC_MIXED_PRECISION=1)")
endif()
else()
message(VERBOSE "Skipping Be_STO tests because STO basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()