mirror of https://github.com/QMCPACK/qmcpack.git
48 lines
1.5 KiB
CMake
48 lines
1.5 KiB
CMake
if(NOT QMC_COMPLEX)
|
|
#
|
|
# LiH molecule gaussian tests, all electron using QP
|
|
# Also check results for different number of mpi tasks and threads keeping total constant
|
|
# Energy from Quantum Package: E=-7.987323645629950
|
|
#
|
|
# "kinetic" "7.991334 0.000065") # kinetic energy
|
|
# "totenergy" "-7.9873140 0.0000086 ") # total energy
|
|
# "eeenergy" "3.488827 0.000011") # e-e energy
|
|
# "samples" "79626240000 0.0") # samples
|
|
|
|
list(APPEND LIH_SHORT "kinetic" "7.991334 0.01") # kinetic energy
|
|
list(APPEND LIH_SHORT "totenergy" "-7.9873140 0.0009") # total energy
|
|
list(APPEND LIH_SHORT "eeenergy" "3.488827 0.00088") # e-e energy
|
|
list(APPEND LIH_SHORT "samples" "9600000 0.0") # samples
|
|
qmc_run_and_check(
|
|
short-LiH_ae_qp-vmc_hf_noj
|
|
"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_qp"
|
|
vmc_short_noj
|
|
vmc_short_noj.in.xml
|
|
1
|
|
16
|
|
TRUE
|
|
0
|
|
LIH_SHORT # VMC
|
|
)
|
|
|
|
list(APPEND LIH_LONG "kinetic" "7.991334 0.01") # kinetic energy
|
|
list(APPEND LIH_LONG "totenergy" "-7.9873140 0.0002") # total energy
|
|
list(APPEND LIH_LONG "eeenergy" "3.488827 0.00026") # e-e energy
|
|
list(APPEND LIH_LONG "samples" "96000000 0.0") # samples
|
|
qmc_run_and_check(
|
|
long-LiH_ae_qp-vmc_hf_noj
|
|
"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_qp"
|
|
vmc_long_noj
|
|
vmc_long_noj.in.xml
|
|
1
|
|
16
|
|
TRUE
|
|
0
|
|
LIH_LONG # VMC
|
|
)
|
|
|
|
else()
|
|
message(VERBOSE
|
|
"Skipping LiH_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
|
|
endif()
|