mirror of https://github.com/QMCPACK/qmcpack.git
68 lines
2.5 KiB
CMake
68 lines
2.5 KiB
CMake
if(NOT QMC_COMPLEX)
|
|
if(NOT QMC_MIXED_PRECISION)
|
|
#
|
|
# Co atom L2 tests
|
|
#
|
|
|
|
#
|
|
# Deterministic tests
|
|
#
|
|
|
|
list(APPEND DET_CO_L2_STD_VMC_1_1_SCALARS "totenergy" "-144.46113333 0.000001")
|
|
list(APPEND DET_CO_L2_STD_VMC_1_1_SCALARS "kinetic" " 52.20699764 0.000001")
|
|
list(APPEND DET_CO_L2_STD_VMC_1_1_SCALARS "potential" "-196.66813096 0.000001")
|
|
list(APPEND DET_CO_L2_STD_VMC_1_1_SCALARS "localecp" "-266.85397100 0.000001")
|
|
list(APPEND DET_CO_L2_STD_VMC_1_1_SCALARS "samples" " 768.00000000 0.000001")
|
|
|
|
list(APPEND DET_CO_L2_STD_DMC_1_1_SCALARS "totenergy" "-145.07726145 0.000001")
|
|
list(APPEND DET_CO_L2_STD_DMC_1_1_SCALARS "kinetic" " 75.69234768 0.000001")
|
|
list(APPEND DET_CO_L2_STD_DMC_1_1_SCALARS "potential" "-220.76960913 0.000001")
|
|
list(APPEND DET_CO_L2_STD_DMC_1_1_SCALARS "localecp" "-297.60619331 0.000001")
|
|
list(APPEND DET_CO_L2_STD_DMC_1_1_SCALARS "samples" "1127.00000000 0.000001")
|
|
|
|
qmc_run_and_check(
|
|
deterministic-Co_L2_std-vmc_dmc
|
|
"${qmcpack_SOURCE_DIR}/tests/molecules/Co_L2"
|
|
det_dmc_std_diff
|
|
det_dmc_std_diff.in.xml
|
|
1
|
|
1
|
|
TRUE
|
|
0
|
|
DET_CO_L2_STD_VMC_1_1_SCALARS # VMC
|
|
1
|
|
DET_CO_L2_STD_DMC_1_1_SCALARS # DMC
|
|
)
|
|
|
|
list(APPEND DET_CO_L2_L2_VMC_1_1_SCALARS "totenergy" "-144.46113333 0.000001")
|
|
list(APPEND DET_CO_L2_L2_VMC_1_1_SCALARS "kinetic" " 52.20699764 0.000001")
|
|
list(APPEND DET_CO_L2_L2_VMC_1_1_SCALARS "potential" "-196.66813096 0.000001")
|
|
list(APPEND DET_CO_L2_L2_VMC_1_1_SCALARS "localecp" "-266.85397100 0.000001")
|
|
list(APPEND DET_CO_L2_L2_VMC_1_1_SCALARS "samples" " 768.00000000 0.000001")
|
|
|
|
list(APPEND DET_CO_L2_L2_DMC_1_1_SCALARS "totenergy" "-145.41190911 0.000001")
|
|
list(APPEND DET_CO_L2_L2_DMC_1_1_SCALARS "kinetic" " 69.14536606 0.000001")
|
|
list(APPEND DET_CO_L2_L2_DMC_1_1_SCALARS "potential" "-214.55727517 0.000001")
|
|
list(APPEND DET_CO_L2_L2_DMC_1_1_SCALARS "localecp" "-291.18582120 0.000001")
|
|
list(APPEND DET_CO_L2_L2_DMC_1_1_SCALARS "samples" "1144.00000000 0.000001")
|
|
|
|
qmc_run_and_check(
|
|
deterministic-Co_L2_L2-vmc_dmc
|
|
"${qmcpack_SOURCE_DIR}/tests/molecules/Co_L2"
|
|
det_dmc_L2_diff
|
|
det_dmc_L2_diff.in.xml
|
|
1
|
|
1
|
|
TRUE
|
|
0
|
|
DET_CO_L2_L2_VMC_1_1_SCALARS # VMC
|
|
1
|
|
DET_CO_L2_L2_DMC_1_1_SCALARS # DMC
|
|
)
|
|
|
|
endif()
|
|
|
|
else()
|
|
message(VERBOSE "Skipping Co_L2 test because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
|
|
endif()
|