mirror of https://github.com/QMCPACK/qmcpack.git
111 lines
4.7 KiB
CMake
111 lines
4.7 KiB
CMake
if(NOT QMC_COMPLEX)
|
|
#
|
|
# [Fe(CO)6]2+ molecule gaussian tests, with BFD ECP using Gamess
|
|
# Ref for ref VMC test
|
|
# "kinetic" "163.8407 0.0020") # kinetic energy
|
|
# "totenergy" "-250.43439 0.00032") # total energy
|
|
# "eeenergy" "568.6009 0.0016") # e-e energy
|
|
# "samples" "625868800 0.0") # samples
|
|
|
|
list(APPEND FeCO6_GMS_SHORT "kinetic" "163.8407 0.23") # kinetic energy
|
|
list(APPEND FeCO6_GMS_SHORT "eeenergy" "568.6009 0.18") # e-e energy
|
|
list(APPEND FeCO6_GMS_SHORT "totenergy" "-250.43439 0.035") # total energy
|
|
list(APPEND FeCO6_GMS_SHORT "samples" "48000 0.0") # samples
|
|
qmc_run_and_check(
|
|
short-FeCO6_gms-vmc_noj
|
|
"${qmcpack_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_gms"
|
|
vmc_short_noj
|
|
vmc_short_noj.in.xml
|
|
1
|
|
16
|
|
TRUE
|
|
0
|
|
FeCO6_GMS_SHORT # VMC
|
|
)
|
|
|
|
list(APPEND FeCO6_GMS_LONG "kinetic" "163.8407 0.088") # kinetic energy
|
|
list(APPEND FeCO6_GMS_LONG "eeenergy" "568.6009 0.067") # e-e energy
|
|
list(APPEND FeCO6_GMS_LONG "totenergy" "-250.43439 0.012") # total energy
|
|
list(APPEND FeCO6_GMS_LONG "samples" "480000 0.0") # samples
|
|
qmc_run_and_check(
|
|
long-FeCO6_gms-vmc_noj
|
|
"${qmcpack_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_gms"
|
|
vmc_long_noj
|
|
vmc_long_noj.in.xml
|
|
1
|
|
16
|
|
TRUE
|
|
0
|
|
FeCO6_GMS_LONG # VMC
|
|
)
|
|
|
|
if(QMC_MIXED_PRECISION)
|
|
list(APPEND DET_FeCO6_GMS_SHORT "kinetic" "139.26843221 0.003") # kinetic energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT "eeenergy" "568.76484836 0.001") # e-e energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT "totenergy" "-250.11452519 0.001") # total energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT "potential" "-389.38295740 0.001") # potential energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT "ionion" "422.43052077 0.0001") # i-i energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT "localecp" "-1405.32291650 0.001") # localECP
|
|
list(APPEND DET_FeCO6_GMS_SHORT "nonlocalecp" "24.74459001 0.002") # nonlocalECP
|
|
list(APPEND DET_FeCO6_GMS_SHORT "samples" "9 0.0") # samples
|
|
else()
|
|
list(APPEND DET_FeCO6_GMS_SHORT "kinetic" "163.17377427 0.000001") # kinetic energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT "eeenergy" "561.38303067 0.000001") # e-e energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT "totenergy" "-252.63553526 0.000001") # total energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT "potential" "-415.80930953 0.000001") # potential energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT "ionion" "422.43052231 0.000001") # i-i energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT "localecp" "-1432.09655360 0.000001") # localECP
|
|
list(APPEND DET_FeCO6_GMS_SHORT "nonlocalecp" "32.47369109 0.000001") # nonlocalECP
|
|
list(APPEND DET_FeCO6_GMS_SHORT "samples" "9 0.0") # samples
|
|
endif()
|
|
|
|
qmc_run_and_check(
|
|
deterministic-FeCO6_gms-vmc_noj
|
|
"${qmcpack_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_gms"
|
|
det_vmc_noj
|
|
det_vmc_noj.in.xml
|
|
1
|
|
1
|
|
TRUE
|
|
0
|
|
DET_FeCO6_GMS_SHORT # VMC
|
|
)
|
|
|
|
if(QMC_MIXED_PRECISION)
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "kinetic" "134.10184342 0.003") # kinetic energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "eeenergy" "552.72060729 0.002") # e-e energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "totenergy" "-251.29185486 0.001") # total energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "potential" "-385.39369691 0.002") # potential energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "ionion" "422.43052077 0.0001") # i-i energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "localecp" "-1391.12666390 0.003") # localECP
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "nonlocalecp" "30.58183893 0.002") # nonlocalECP
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "samples" "9 0.0") # samples
|
|
else()
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "kinetic" "163.17377427 0.000001") # kinetic energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "eeenergy" "561.38303067 0.000001") # e-e energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "totenergy" "-252.63553526 0.000001") # total energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "potential" "-415.80930953 0.000001") # potential energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "ionion" "422.43052231 0.000001") # i-i energy
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "localecp" "-1432.09655360 0.000001") # localECP
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "nonlocalecp" "32.47369109 0.000001") # nonlocalECP
|
|
list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "samples" "9 0.0") # samples
|
|
endif()
|
|
|
|
qmc_run_and_check(
|
|
deterministic-FeCO6_gms-vmcbatch_noj
|
|
"${qmcpack_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_gms"
|
|
det_vmcbatch_noj
|
|
det_vmcbatch_noj.in.xml
|
|
1
|
|
1
|
|
TRUE
|
|
0
|
|
DET_FeCO6_GMS_SHORT_BATCHED # VMC
|
|
)
|
|
|
|
else()
|
|
message(
|
|
VERBOSE
|
|
"Skipping FeCO6_b3lyp_gms tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
|
|
endif()
|