mirror of https://github.com/QMCPACK/qmcpack.git
155 lines
6.1 KiB
CMake
155 lines
6.1 KiB
CMake
if(NOT QMC_COMPLEX)
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# E_scf_QP=-150.95914112726956
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# Reference from VMC runs
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list(APPEND C4_SD_AE_QP_SHORT "totenergy" "-150.95914112726956 0.074761412109")
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list(APPEND C4_SD_AE_QP_SHORT "variance" "34.741879231108 6.0")
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list(APPEND C4_SD_AE_QP_SHORT "kinetic" "149.744668494694 3.0")
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list(APPEND C4_SD_AE_QP_SHORT "potential" "-300.705234559488 3.0")
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list(APPEND C4_SD_AE_QP_SHORT "eeenergy" "106.589716452578 0.093871118179")
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list(APPEND C4_SD_AE_QP_SHORT "ionion" "56.960598986000 0.001000000000")
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qmc_run_and_check(
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short-C4_sd-ae-qp-vmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/C4_ae"
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qmc_short-SD-C4_AE_Mol_QP
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qmc_short-SD-C4_AE_Mol_QP.in.xml
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1
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16
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TRUE
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0
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C4_SD_AE_QP_SHORT # VMC
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)
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# Test case where number of orbitals is greater than the number of electrons
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qmc_run_and_check(
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short-C4_sd-ae-large-qp-vmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/C4_ae"
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qmc_short-SD-C4_AE_Mol_large_QP
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qmc_short-SD-C4_AE_Mol_large_QP.in.xml
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1
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16
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TRUE
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0
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C4_SD_AE_QP_SHORT # VMC
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)
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list(APPEND C4_SD_AE_QP_LONG "totenergy" "-150.95914112726956 0.007790118606")
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list(APPEND C4_SD_AE_QP_LONG "variance" "34.741879231108 0.990741221699")
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list(APPEND C4_SD_AE_QP_LONG "kinetic" "149.744668494694 0.331776551096")
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list(APPEND C4_SD_AE_QP_LONG "potential" "-300.705234559488 0.330983245767")
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list(APPEND C4_SD_AE_QP_LONG "eeenergy" "106.589716452578 0.011179248515")
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list(APPEND C4_SD_AE_QP_LONG "ionion" "56.960598986000 0.001000000000")
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qmc_run_and_check(
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long-C4_sd-ae-qp-vmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/C4_ae"
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qmc_long-SD-C4_AE_Mol_QP
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qmc_long-SD-C4_AE_Mol_QP.in.xml
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1
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16
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TRUE
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0
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C4_SD_AE_QP_LONG # VMC
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)
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#Nb_Det = 211
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#Ground:
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#E = -151.05936895837109
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#Excited:
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#E = -150.89066382584013
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list(APPEND C4_MD_AE_EXCITED_QP_SHORT "totenergy" "-150.89066382584013 0.062212972577")
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list(APPEND C4_MD_AE_EXCITED_QP_SHORT "variance" "34.255149340568 6.0")
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list(APPEND C4_MD_AE_EXCITED_QP_SHORT "kinetic" "149.395366601073 2.289442218166")
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list(APPEND C4_MD_AE_EXCITED_QP_SHORT "potential" "-300.287675965416 2.302220898617")
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list(APPEND C4_MD_AE_EXCITED_QP_SHORT "eeenergy" "106.039594332889 0.113866937600")
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list(APPEND C4_MD_AE_EXCITED_QP_SHORT "ionion" "56.960598986000 0.001000000000")
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qmc_run_and_check(
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short-C4_md-ae-excited-qp-vmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/C4_ae"
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qmc_short-MD-C4_AE_Mol_Excited_QP
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qmc_short-MD-C4_AE_Mol_Excited_QP.in.xml
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1
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16
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TRUE
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0
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C4_MD_AE_EXCITED_QP_SHORT # VMC
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)
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list(APPEND C4_MD_AE_GROUND_QP_SHORT "totenergy" "-151.05936895837109 0.067531501861")
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list(APPEND C4_MD_AE_GROUND_QP_SHORT "variance" "34.274239480694 1.882676106875")
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list(APPEND C4_MD_AE_GROUND_QP_SHORT "kinetic" "149.806496130140 2.275152959288")
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list(APPEND C4_MD_AE_GROUND_QP_SHORT "potential" "-300.866518836168 2.280577422331")
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list(APPEND C4_MD_AE_GROUND_QP_SHORT "eeenergy" "106.350153396650 0.098463197040")
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list(APPEND C4_MD_AE_GROUND_QP_SHORT "ionion" "56.960598986000 0.001000000000")
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qmc_run_and_check(
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short-C4_md-ae-ground-qp-vmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/C4_ae"
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qmc_short-MD-C4_AE_Mol_Ground_QP
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qmc_short-MD-C4_AE_Mol_Ground_QP.in.xml
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1
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16
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TRUE
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0
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C4_MD_AE_GROUND_QP_SHORT # VMC
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)
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#--- Deterministic
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# Deterministic tests for 1 node & 1 thread
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## FOR det_qmc_short-SD-C4_AE_Mol_QP.s000.scalar.dat
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# LIST(APPEND DET_C4_SD_AE_QP "kinetic" "25.57801835 0.00001")
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# LIST(APPEND DET_C4_SD_AE_QP "totenergy" "-147.14097018 0.00001")
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# LIST(APPEND DET_C4_SD_AE_QP "potential" "-172.71898854 0.00001")
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# LIST(APPEND DET_C4_SD_AE_QP "eeenergy" "101.53797646 0.00001")
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# LIST(APPEND DET_C4_SD_AE_QP "ionion" "56.96059899 0.00001")
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# LIST(APPEND DET_C4_SD_AE_QP "samples" "9 0.0")
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# QMC_RUN_AND_CHECK(deterministic-C4_sd-ae-qp-vmc
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# "${qmcpack_SOURCE_DIR}/tests/molecules/C4_ae"
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# det_qmc_short-SD-C4_AE_Mol_QP
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# det_qmc_short-SD-C4_AE_Mol_QP.in.xml
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# 1 1
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# TRUE
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# 0 DET_C4_SD_AE_QP # VMC
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# )
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## FOR det_qmc_short-MD-C4_AE_Mol_Ground_QP.s000.scalar.dat
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# LIST(APPEND DET_C4_MD_AE_GROUND_QP "kinetic" "99.09812052 0.00001")
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# LIST(APPEND DET_C4_MD_AE_GROUND_QP "totenergy" "-146.85148712 0.00001")
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# LIST(APPEND DET_C4_MD_AE_GROUND_QP "potential" "-245.94960764 0.00001")
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# LIST(APPEND DET_C4_MD_AE_GROUND_QP "eeenergy" "96.78479850 0.00001")
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# LIST(APPEND DET_C4_MD_AE_GROUND_QP "ionion" "56.96059899 0.00001")
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# LIST(APPEND DET_C4_MD_AE_GROUND_QP "samples" "9 0.0")
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# QMC_RUN_AND_CHECK(deterministic-C4_md-ae-ground-qp-vmc
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# "${qmcpack_SOURCE_DIR}/tests/molecules/C4_ae"
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# det_qmc_short-MD-C4_AE_Mol_Ground_QP
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# det_qmc_short-MD-C4_AE_Mol_Ground_QP.in.xml
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# 1 1
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# TRUE
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# 0 DET_C4_MD_AE_GROUND_QP # VMC
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# )
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## FOR det_qmc_short-MD-C4_AE_Mol_Excited_QP.s000.scalar.dat
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# LIST(APPEND DET_C4_MD_AE_EXCITED_QP "kinetic" "25.92674520 0.00001")
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# LIST(APPEND DET_C4_MD_AE_EXCITED_QP "totenergy" "-145.57864234 0.00001")
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# LIST(APPEND DET_C4_MD_AE_EXCITED_QP "potential" "-171.50538754 0.00001")
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# LIST(APPEND DET_C4_MD_AE_EXCITED_QP "eeenergy" "102.16100082 0.00001")
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# LIST(APPEND DET_C4_MD_AE_EXCITED_QP "ionion" "56.96059899 0.00001")
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# LIST(APPEND DET_C4_MD_AE_EXCITED_QP "samples" "9 0.0")
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# QMC_RUN_AND_CHECK(deterministic-C4_md-ae-excited-qp-vmc
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# "${qmcpack_SOURCE_DIR}/tests/molecules/C4_ae"
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# det_qmc_short-MD-C4_AE_Mol_Excited_QP
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# det_qmc_short-MD-C4_AE_Mol_Excited_QP.in.xml
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# 1 1
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# TRUE
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# 0 DET_C4_MD_AE_EXCITED_QP # VMC
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# )
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else()
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message(VERBOSE "Skipping C4_ae tests because Pure real WF are not supported by complex build (QMC_COMPLEX=1)")
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endif()
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