qmcpack/tests/molecules/FeCO6_b3lyp_pyscf/CMakeLists.txt

if(NOT QMC_COMPLEX)
  #
  # [Fe(CO)6]2+ molecule gaussian tests, with BFD ECP using pyscf

  # Ref for ref VMC test
  #   "kinetic" "163.8420 0.0022") # kinetic energy
  #   "totenergy" "-250.43499 0.00034") # total energy
  #   "eeenergy" "568.6012 0.0017") # e-e energy
  #   "samples" "655360000 0.0") # samples

  list(APPEND FeCO6_PYSCF_SHORT "kinetic" "163.8420 0.27") # kinetic energy
  list(APPEND FeCO6_PYSCF_SHORT "eeenergy" "568.6012 0.22") # e-e energy
  list(APPEND FeCO6_PYSCF_SHORT "totenergy" "-250.43499 0.035") # total energy
  list(APPEND FeCO6_PYSCF_SHORT "samples" "48000 0.0") # samples
  qmc_run_and_check(
    short-FeCO6_pyscf-vmc_noj
    "${qmcpack_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_pyscf"
    vmc_short_noj
    vmc_short_noj.in.xml
    1
    16
    TRUE
    0
    FeCO6_PYSCF_SHORT # VMC
  )

  list(APPEND FeCO6_PYSCF_LONG "kinetic" "163.8420 0.076") # kinetic energy
  list(APPEND FeCO6_PYSCF_LONG "eeenergy" "568.6012 0.063") # e-e energy
  list(APPEND FeCO6_PYSCF_LONG "totenergy" "-250.43499 0.011") # total energy
  list(APPEND FeCO6_PYSCF_LONG "samples" "480000 0.0") # samples
  qmc_run_and_check(
    long-FeCO6_pyscf-vmc_noj
    "${qmcpack_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_pyscf"
    vmc_long_noj
    vmc_long_noj.in.xml
    1
    16
    TRUE
    0
    FeCO6_PYSCF_LONG # VMC
  )

  if(QMC_MIXED_PRECISION)
    list(APPEND DET_FeCO6_PYSCF_SHORT "kinetic" "205.29692267 0.003") # kinetic energy
    list(APPEND DET_FeCO6_PYSCF_SHORT "eeenergy" "592.73730675 0.001") # e-e energy
    list(APPEND DET_FeCO6_PYSCF_SHORT "totenergy" "-244.72443901 0.001") # total energy
    list(APPEND DET_FeCO6_PYSCF_SHORT "potential" "-450.02136168 0.002") # potential energy
    list(APPEND DET_FeCO6_PYSCF_SHORT "ionion" "422.43049005 0.0001") # i-i energy
    list(APPEND DET_FeCO6_PYSCF_SHORT "localecp" "-1542.74871820 0.003") # localECP
    list(APPEND DET_FeCO6_PYSCF_SHORT "nonlocalecp" "77.55955951 0.002") # nonlocalECP
    list(APPEND DET_FeCO6_PYSCF_SHORT "samples" "9 0.0") # samples
  else()
    list(APPEND DET_FeCO6_PYSCF_SHORT "kinetic" "157.44334976 0.000001") # kinetic energy
    list(APPEND DET_FeCO6_PYSCF_SHORT "eeenergy" "564.18503814 0.000001") # e-e energy
    list(APPEND DET_FeCO6_PYSCF_SHORT "totenergy" "-249.23032571 0.000001") # total energy
    list(APPEND DET_FeCO6_PYSCF_SHORT "potential" "-406.67367547 0.000001") # potential energy
    list(APPEND DET_FeCO6_PYSCF_SHORT "ionion" "422.43049172 0.000001") # i-i energy
    list(APPEND DET_FeCO6_PYSCF_SHORT "localecp" "-1420.56055990 0.000001") # localECP
    list(APPEND DET_FeCO6_PYSCF_SHORT "nonlocalecp" "27.27135457 0.000001") # nonlocalECP
    list(APPEND DET_FeCO6_PYSCF_SHORT "samples" "9 0.0") # samples
  endif()

  qmc_run_and_check(
    deterministic-FeCO6_pyscf-vmc_noj
    "${qmcpack_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_pyscf"
    det_vmc_noj
    det_vmc_noj.in.xml
    1
    1
    TRUE
    0
    DET_FeCO6_PYSCF_SHORT # VMC
  )

  if(QMC_MIXED_PRECISION)
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "kinetic" "205.29692267 0.003") # kinetic energy
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "eeenergy" "592.73730675 0.001") # e-e energy
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "totenergy" "-244.72443644 0.001") # total energy
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "potential" "-450.02136168 0.002") # potential energy
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "ionion" "422.43049027 0.0001") # i-i energy
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "localecp" "-1542.74871820 0.003") # localECP
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "nonlocalecp" "77.55955951 0.002") # nonlocalECP
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "samples" "9 0.0") # samples
  else()
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "kinetic" "157.44334976 0.000001") # kinetic energy
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "eeenergy" "564.18503814 0.000001") # e-e energy
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "totenergy" "-249.23032571 0.000001") # total energy
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "potential" "-406.67367547 0.000001") # potential energy
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "ionion" "422.43049172 0.000001") # i-i energy
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "localecp" "-1420.56055990 0.000001") # localECP
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "nonlocalecp" "27.27135457 0.000001") # nonlocalECP
    list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "samples" "9 0.0") # samples
  endif()

  qmc_run_and_check(
    deterministic-FeCO6_pyscf-vmcbatch_noj
    "${qmcpack_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_pyscf"
    det_vmcbatch_noj
    det_vmcbatch_noj.in.xml
    1
    1
    TRUE
    0
    DET_FeCO6_PYSCF_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()