FciMCData Module


Uses


Contents

Variables

iPopsTimers MaxTimeExit tTimeExit fcimcstats_unit fcimcstats_unit2 initiatorstats_unit ComplexStats_unit mswalkercounts_unit Tot_Unique_Dets_Unit EXLEVELStats_unit replica_est_unit WalkVecDets SpawnVec SpawnVec2 SpawnVecKP SpawnVecKP2 spawn_ht nhashes_spawn WalkVecDetsTag SpawnVecTag SpawnVec2Tag CurrentDets SpawnedParts SpawnedParts2 SpawnedPartsKP SpawnedPartsKP2 nspawned nspawned_tot popsfile_dets alloc_popsfile_dets Spawned_Parents Spawned_Parents_Index Spawned_ParentsTag Spawned_Parents_IndexTag SumSigns SumSpawns AvNoatHF tFillingStochRDMonFly tFillingExplicRDMonFly tTransitionRDMsStarted tFill_RDM IterLastRDMFill Spawned_Parts_Zero HFInd IterRDMStart IterRDM_HF InstNoatHf TempSpawnedParts TempSpawnedPartsTag TempSpawnedPartsInd TempSpawnedPartsSize CurrentInits max_inits CurrentInitTag NoAbortedInCAS NoAbortedOutCAS NoInCAS NoOutCAS HighPopNeg HighPopPos MaxInitPopNeg MaxInitPopPos NoAborted AllNoAborted AllNoAbortedOld NoRemoved AllNoRemoved AllNoRemovedOld NoAddedInitiators NoInitDets NoNonInitDets NoInitWalk NoNonInitWalk NoExtraInitDoubs InitRemoved AllNoAddedInitiators AllNoInitDets AllNoNonInitDets AllNoInitWalk AllNoNonInitWalk AllNoExtraInitDoubs AllInitRemoved AllGrowRateAbort n_core_non_init all_n_core_non_init doubleSpawns allDoubleSpawns tHFInitiator tPrintHighPop tcurr_initiator tfirst_cycle FreeSlot iStartFreeSlot iEndFreeSlot DiagSftRe DiagSftIm HFDet HFDet_True HFDetTag MaxWalkersPart PreviousNMCyc Iter NoComps MaxWalkersAnnihil MaxWalkersUncorrected TotWalkers TotWalkersOld TotParts TotPartsOld norm_psi_squared norm_semistoch_squared all_norm_psi_squared norm_psi old_norm_psi norm_semistoch exFlag HashIndex nWalkerHashes HashLengthFrac sfTag sFAlpha sFBeta tEScaleWalkers tAllAdaptiveShift cAllAdaptiveShift tLogNumSpawns truncatedWeight AllTruncatedWeight GrowRate DieRat SumENum ProjectionE ProjectionE_tot proje_iter inits_proje_iter proje_iter_tot inits_proje_iter_tot AbsProjE trial_numerator tot_trial_numerator init_trial_numerator tot_init_trial_numerator trial_denom tot_trial_denom init_trial_denom tot_init_trial_denom trial_num_inst tot_trial_num_inst trial_denom_inst tot_trial_denom_inst con_send_buf NConEntry SumNoatHF AvSign AvSignHFD SumWalkersCyc SumWalkersOut Annihilated NoatHF NoatDoubs EXLEVEL_WNorm Acceptances AllAcceptances AccRat PreviousCycles NoBorn NoDied SpawnFromSing AllSpawnFromSing HFCyc HFOut AllHFCyc AllHFOut OldAllHFCyc ENumCyc InitsENumCyc ENumOut AllENumCyc AllInitsENumCyc AllENumOut ENumCycAbs AllENumCycAbs ProjECyc bloom_sizes bloom_max bloom_count all_bloom_count AllGrowRate AllTotWalkers AllTotWalkersOld AllTotParts AllTotPartsOld AllTotPartsLastOutput AllSumNoatHF AllSumWalkersCyc AllSumWalkersOut OldAllAvWalkersCyc AllAnnihilated AllNoAtDoubs AllNoatHF AllEXLEVEL_WNorm sum_proje_denominator all_sum_proje_denominator cyc_proje_denominator all_cyc_proje_denominator AllAvSign AllAvSignHFD MaxSpawned AllNoBorn AllNoDied AllSumENum rhii Hii Fii OutputHii tZeroRef tSinglePartPhase TDebug MaxIndex iBlockingIter tErrorBlocking tShiftBlocking TTruncSpace TFlippedSign Walker_Time Annihil_Time ACF_Time Sort_Time Comms_Time AnnSpawned_time AnnMain_time BinSearch_time SemiStoch_Comms_Time SemiStoch_Multiply_Time Trial_Search_Time SemiStoch_Init_Time Trial_Init_Time SemiStoch_Hamil_Time SemiStoch_Davidson_Time SemiStoch_nonhermit_Time kp_generate_time Stats_Comms_Time subspace_hamil_time exact_subspace_h_time subspace_spin_time sign_correction_time var_e_time precond_e_time proj_e_time rescale_time death_time hash_test_time hii_test_time init_flag_time InitSpace_Init_Time GAS_PCHB_init_time curr_S2 curr_S2_init HolesInList SpinInvBRR SpinInvBRRTag CASmin CASmax pDoubles pSingles pParallel pSing_spindiff1 pDoub_spindiff1 pDoub_spindiff2 nSingles nDoubles HFConn iLutHF iLutHF_True IterTime AttemptHist AllAttemptHist SpawnHist AllSpawnHist AvAnnihil AllAvAnnihil InstAnnihil AllInstAnnihil SinglesAttemptHist AllSinglesAttemptHist SinglesHist AllSinglesHist DoublesHist AllDoublesHist DoublesAttemptHist AllDoublesAttemptHist SinglesHistOccOcc SinglesHistOccVirt SinglesHistVirtOcc SinglesHistVirtVirt AllSinglesHistOccOcc AllSinglesHistVirtOcc AllSinglesHistOccVirt AllSinglesHistVirtVirt spin_det_hist MaxDet iOffDiagNoBins DoublesDets DoublesDetsTag NoDoubs HolesByExLvl AllHolesByExLvl nUnoccDets AllNUnoccDets maxHoleExLvlWrite ValidSpawnedList InitialSpawnedSlots WalkersDiffProc PartsDiffProc tGenMatHEl VaryShiftCycles VaryShiftIter AvDiagSft SumDiagSft HistHamil AllHistHamil AvHistHamil AllAvHistHamil TotImagTime CASMask CoreMask RandomHash2 HFShift InstShift OldAllNoatHF iRefProc iHighestPop QuadDetsEst DoubDetsEst tReplicaReferencesDiffer n_prone_dets ProjEDet HighestPopDet iLutRef iLutRefFlip proje_ref_energy_offsets RefDetFlip tSpinCoupProjE WalkersToSpawn blank_det MaxWalkersProc MinWalkersProc MaxPartsProc MinPartsProc HFSym iMaxBloom proje_denominator_cyc proje_denominator_sum tRestart InputDiagSft proj_e_for_precond bloom_warn_string max_calc_ex_level iter_data_fciqmc yama_global tPopsAlreadyRead fcimc_excit_gen_store nInvalidExcits nValidExcits allNInvalidExcits allNValidExcits unitWalkerDiag hash_iter hash_shift hamiltonian HamTag DavidsonTag LanczosTag user_input_max_davidson_iters user_input_davidson_tolerance tStartCoreGroundState tDetermSpawnedTo trial_space trial_space_size tot_trial_space_size con_space con_space_size trial_wfs trial_energies con_space_vecs current_trial_amps min_trial_ind min_conn_ind ntrial_excits tTrialHash tIncCancelledInitEnergy CoreTag FDetermTag FDetermAvTag PDetermTag IDetermTag CoreSpaceTag tInDetermSpace TrialTag ConTag ConVecTag TrialWFTag TempTag CurrentTrialTag TrialTempTag ConTempTag OccTrialTag OccConTag davidson_ras davidson_classes davidson_strings davidson_iluts davidson_excits max_cyc_spawn all_max_cyc_spawn pops_pert replica_overlaps_real all_norms all_overlaps walkPopByMsReal walkPopByMsImag var_space temp_var_space var_size_this_proc var_space_size var_space_size_int var_sizes var_displs var_e_num rep_est_overlap var_e_num_all rep_est_overlap_all e_squared_num e_squared_num_all en2_pert en2_pert_all en2_new en2_new_all precond_e_num precond_denom precond_e_num_all precond_denom_all pExcit2 pExcit4 pExcit2_same pExcit3_same SpawnInfoVec SpawnInfoVec2 SpawnInfo SpawnInfo2 SpawnInfoVecTag SpawnInfoVec2Tag SpawnInfoWidth SpawnParentIdx SpawnRun SpawnAccepted SpawnWeightRej SpawnWeightAcc SpawnWeightRev t_initialized_roi core_run t_global_core_space t_adjoint_replicas fciqmc_run_ref_weight

Derived Types


Variables

Type Visibility Attributes Name Initial
integer, public :: iPopsTimers
real(kind=dp), public :: MaxTimeExit
logical, public :: tTimeExit
integer, public :: fcimcstats_unit
integer, public :: fcimcstats_unit2
integer, public :: initiatorstats_unit
integer, public :: ComplexStats_unit
integer, public :: mswalkercounts_unit
integer, public :: Tot_Unique_Dets_Unit
integer, public :: EXLEVELStats_unit
integer, public :: replica_est_unit
integer(kind=n_int), public, ALLOCATABLE, TARGET :: WalkVecDets(:,:)
integer(kind=n_int), public, ALLOCATABLE, TARGET :: SpawnVec(:,:)
integer(kind=n_int), public, ALLOCATABLE, TARGET :: SpawnVec2(:,:)
integer(kind=n_int), public, ALLOCATABLE, TARGET :: SpawnVecKP(:,:)
integer(kind=n_int), public, ALLOCATABLE, TARGET :: SpawnVecKP2(:,:)
type(ll_node), public, pointer :: spawn_ht(:)
integer, public :: nhashes_spawn
integer(kind=TagIntType), public :: WalkVecDetsTag = 0
integer(kind=TagIntType), public :: SpawnVecTag = 0
integer(kind=TagIntType), public :: SpawnVec2Tag = 0
integer(kind=n_int), public, POINTER :: CurrentDets(:,:)
integer(kind=n_int), public, POINTER :: SpawnedParts(:,:)
integer(kind=n_int), public, POINTER :: SpawnedParts2(:,:)
integer(kind=n_int), public, POINTER :: SpawnedPartsKP(:,:)
integer(kind=n_int), public, POINTER :: SpawnedPartsKP2(:,:)
integer(kind=int64), public :: nspawned
integer(kind=int64), public :: nspawned_tot
integer(kind=n_int), public, allocatable :: popsfile_dets(:,:)
logical, public :: alloc_popsfile_dets
integer(kind=n_int), public, ALLOCATABLE :: Spawned_Parents(:,:)
integer, public, ALLOCATABLE :: Spawned_Parents_Index(:,:)
integer, public :: Spawned_ParentsTag
integer, public :: Spawned_Parents_IndexTag
real(kind=dp), public :: SumSigns
real(kind=dp), public :: SumSpawns
real(kind=dp), public, allocatable :: AvNoatHF(:)
logical, public :: tFillingStochRDMonFly = .false.
logical, public :: tFillingExplicRDMonFly = .false.
logical, public :: tTransitionRDMsStarted = .false.
logical, public :: tFill_RDM
integer, public :: IterLastRDMFill
integer, public :: Spawned_Parts_Zero
integer, public :: HFInd
integer, public :: IterRDMStart
integer, public, allocatable :: IterRDM_HF(:)
real(kind=dp), public, allocatable :: InstNoatHf(:)
integer(kind=n_int), public, ALLOCATABLE :: TempSpawnedParts(:,:)
integer, public :: TempSpawnedPartsTag
integer, public :: TempSpawnedPartsInd
integer, public :: TempSpawnedPartsSize
integer(kind=n_int), public, allocatable :: CurrentInits(:,:)
integer, public :: max_inits
integer(kind=TagIntType), public :: CurrentInitTag = 0
integer, public :: NoAbortedInCAS
integer, public :: NoAbortedOutCAS
integer, public :: NoInCAS
integer, public :: NoOutCAS
integer, public :: HighPopNeg
integer, public :: HighPopPos
real(kind=dp), public :: MaxInitPopNeg
real(kind=dp), public :: MaxInitPopPos
real(kind=dp), public, allocatable :: NoAborted(:)
real(kind=dp), public, allocatable :: AllNoAborted(:)
real(kind=dp), public, allocatable :: AllNoAbortedOld(:)
real(kind=dp), public, allocatable :: NoRemoved(:)
real(kind=dp), public, allocatable :: AllNoRemoved(:)
real(kind=dp), public, allocatable :: AllNoRemovedOld(:)
integer(kind=int64), public, allocatable :: NoAddedInitiators(:)
integer(kind=int64), public, allocatable :: NoInitDets(:)
integer(kind=int64), public, allocatable :: NoNonInitDets(:)
real(kind=dp), public, allocatable :: NoInitWalk(:)
real(kind=dp), public, allocatable :: NoNonInitWalk(:)
integer(kind=int64), public, allocatable :: NoExtraInitDoubs(:)
integer(kind=int64), public, allocatable :: InitRemoved(:)
integer(kind=int64), public, allocatable :: AllNoAddedInitiators(:)
integer(kind=int64), public, allocatable :: AllNoInitDets(:)
integer(kind=int64), public, allocatable :: AllNoNonInitDets(:)
real(kind=dp), public, allocatable :: AllNoInitWalk(:)
real(kind=dp), public, allocatable :: AllNoNonInitWalk(:)
integer(kind=int64), public, allocatable :: AllNoExtraInitDoubs(:)
integer(kind=int64), public, allocatable :: AllInitRemoved(:)
integer(kind=int64), public, allocatable :: AllGrowRateAbort(:)
integer, public :: n_core_non_init = 0
integer, public :: all_n_core_non_init = 0
integer, public :: doubleSpawns = 0
integer, public :: allDoubleSpawns
logical, public :: tHFInitiator
logical, public :: tPrintHighPop
logical, public :: tcurr_initiator
logical, public :: tfirst_cycle
integer, public, allocatable :: FreeSlot(:)
integer, public :: iStartFreeSlot
integer, public :: iEndFreeSlot = 0
real(kind=dp), public, allocatable :: DiagSftRe(:)
real(kind=dp), public, allocatable :: DiagSftIm(:)
integer, public, ALLOCATABLE :: HFDet(:)
integer, public, ALLOCATABLE :: HFDet_True(:)
integer(kind=TagIntType), public :: HFDetTag = 0
integer, public :: MaxWalkersPart
integer, public :: PreviousNMCyc
integer, public :: Iter
integer, public :: NoComps
integer, public :: MaxWalkersAnnihil
integer, public :: MaxWalkersUncorrected
integer(kind=int64), public :: TotWalkers
integer(kind=int64), public :: TotWalkersOld
real(kind=dp), public, allocatable :: TotParts(:)
real(kind=dp), public, allocatable :: TotPartsOld(:)
real(kind=dp), public, allocatable :: norm_psi_squared(:)
real(kind=dp), public, allocatable :: norm_semistoch_squared(:)
real(kind=dp), public, allocatable :: all_norm_psi_squared(:)
real(kind=dp), public, allocatable :: norm_psi(:)
real(kind=dp), public, allocatable :: old_norm_psi(:)
real(kind=dp), public, allocatable :: norm_semistoch(:)
integer, public :: exFlag = 3
type(ll_node), public, pointer :: HashIndex(:)
integer, public :: nWalkerHashes
real(kind=dp), public :: HashLengthFrac
integer, public :: sfTag
real(kind=dp), public :: sFAlpha
real(kind=dp), public :: sFBeta
logical, public :: tEScaleWalkers
logical, public :: tAllAdaptiveShift = .false.
real(kind=dp), public :: cAllAdaptiveShift
logical, public :: tLogNumSpawns
real(kind=dp), public :: truncatedWeight
real(kind=dp), public :: AllTruncatedWeight
real(kind=dp), public :: GrowRate
real(kind=dp), public :: DieRat
real(kind=dp), public, allocatable :: SumENum(:)
real(kind=dp), public, allocatable :: ProjectionE(:)
real(kind=dp), public :: ProjectionE_tot
real(kind=dp), public, allocatable :: proje_iter(:)
real(kind=dp), public, allocatable :: inits_proje_iter(:)
real(kind=dp), public :: proje_iter_tot
real(kind=dp), public :: inits_proje_iter_tot
real(kind=dp), public, allocatable :: AbsProjE(:)
real(kind=dp), public, allocatable :: trial_numerator(:)
real(kind=dp), public, allocatable :: tot_trial_numerator(:)
real(kind=dp), public, allocatable :: init_trial_numerator(:)
real(kind=dp), public, allocatable :: tot_init_trial_numerator(:)
real(kind=dp), public, allocatable :: trial_denom(:)
real(kind=dp), public, allocatable :: tot_trial_denom(:)
real(kind=dp), public, allocatable :: init_trial_denom(:)
real(kind=dp), public, allocatable :: tot_init_trial_denom(:)
real(kind=dp), public, allocatable :: trial_num_inst(:)
real(kind=dp), public, allocatable :: tot_trial_num_inst(:)
real(kind=dp), public, allocatable :: trial_denom_inst(:)
real(kind=dp), public, allocatable :: tot_trial_denom_inst(:)
integer(kind=n_int), public, allocatable :: con_send_buf(:,:)
integer, public :: NConEntry
real(kind=dp), public, allocatable :: SumNoatHF(:)
real(kind=dp), public :: AvSign
real(kind=dp), public :: AvSignHFD
real(kind=dp), public, allocatable :: SumWalkersCyc(:)
real(kind=dp), public, allocatable :: SumWalkersOut(:)
real(kind=dp), public, allocatable :: Annihilated(:)
real(kind=dp), public, allocatable :: NoatHF(:)
real(kind=dp), public, allocatable :: NoatDoubs(:)
real(kind=dp), public, allocatable :: EXLEVEL_WNorm(:,:,:)
real(kind=dp), public, allocatable :: Acceptances(:)
real(kind=dp), public, allocatable :: AllAcceptances(:)
real(kind=dp), public, allocatable :: AccRat(:)
integer, public :: PreviousCycles
real(kind=dp), public, allocatable :: NoBorn(:)
real(kind=dp), public, allocatable :: NoDied(:)
real(kind=dp), public, allocatable :: SpawnFromSing(:)
real(kind=dp), public, allocatable :: AllSpawnFromSing(:)
real(kind=dp), public, allocatable :: HFCyc(:)
real(kind=dp), public, allocatable :: HFOut(:)
real(kind=dp), public, allocatable :: AllHFCyc(:)
real(kind=dp), public, allocatable :: AllHFOut(:)
real(kind=dp), public, allocatable :: OldAllHFCyc(:)
real(kind=dp), public, allocatable :: ENumCyc(:)
real(kind=dp), public, allocatable :: InitsENumCyc(:)
real(kind=dp), public, allocatable :: ENumOut(:)
real(kind=dp), public, allocatable :: AllENumCyc(:)
real(kind=dp), public, allocatable :: AllInitsENumCyc(:)
real(kind=dp), public, allocatable :: AllENumOut(:)
real(kind=dp), public, allocatable :: ENumCycAbs(:)
real(kind=dp), public, allocatable :: AllENumCycAbs(:)
real(kind=dp), public, allocatable :: ProjECyc(:)
real(kind=dp), public :: bloom_sizes(0:3)
real(kind=dp), public :: bloom_max(0:3)
integer, public :: bloom_count(0:3)
integer, public :: all_bloom_count(0:3)
real(kind=dp), public, allocatable :: AllGrowRate(:)
integer(kind=int64), public :: AllTotWalkers
integer(kind=int64), public :: AllTotWalkersOld
real(kind=dp), public, allocatable :: AllTotParts(:)
real(kind=dp), public, allocatable :: AllTotPartsOld(:)
real(kind=dp), public, allocatable :: AllTotPartsLastOutput(:)
real(kind=dp), public, allocatable :: AllSumNoatHF(:)
real(kind=dp), public, allocatable :: AllSumWalkersCyc(:)
real(kind=dp), public, allocatable :: AllSumWalkersOut(:)
real(kind=dp), public, allocatable :: OldAllAvWalkersCyc(:)
real(kind=dp), public, allocatable :: AllAnnihilated(:)
real(kind=dp), public, allocatable :: AllNoAtDoubs(:)
real(kind=dp), public, allocatable :: AllNoatHF(:)
real(kind=dp), public, allocatable :: AllEXLEVEL_WNorm(:,:,:)
real(kind=dp), public, allocatable :: sum_proje_denominator(:)
real(kind=dp), public, allocatable :: all_sum_proje_denominator(:)
real(kind=dp), public, allocatable :: cyc_proje_denominator(:)
real(kind=dp), public, allocatable :: all_cyc_proje_denominator(:)
real(kind=dp), public :: AllAvSign
real(kind=dp), public :: AllAvSignHFD
integer, public :: MaxSpawned
real(kind=dp), public, allocatable :: AllNoBorn(:)
real(kind=dp), public, allocatable :: AllNoDied(:)
real(kind=dp), public, allocatable :: AllSumENum(:)
real(kind=dp), public :: rhii
real(kind=dp), public :: Hii
real(kind=dp), public :: Fii
real(kind=dp), public :: OutputHii
logical, public :: tZeroRef
logical, public, allocatable :: tSinglePartPhase(:)
logical, public :: TDebug
integer, public :: MaxIndex
integer, public, allocatable :: iBlockingIter(:)
logical, public :: tErrorBlocking = .false.
logical, public :: tShiftBlocking = .false.
logical, public :: TTruncSpace = .false.
logical, public :: TFlippedSign = .false.
type(timer), public :: Walker_Time
type(timer), public :: Annihil_Time
type(timer), public :: ACF_Time
type(timer), public :: Sort_Time
type(timer), public :: Comms_Time
type(timer), public :: AnnSpawned_time
type(timer), public :: AnnMain_time
type(timer), public :: BinSearch_time
type(timer), public :: SemiStoch_Comms_Time
type(timer), public :: SemiStoch_Multiply_Time
type(timer), public :: Trial_Search_Time
type(timer), public :: SemiStoch_Init_Time
type(timer), public :: Trial_Init_Time
type(timer), public :: SemiStoch_Hamil_Time
type(timer), public :: SemiStoch_Davidson_Time
type(timer), public :: SemiStoch_nonhermit_Time
type(timer), public :: kp_generate_time
type(timer), public :: Stats_Comms_Time
type(timer), public :: subspace_hamil_time
type(timer), public :: exact_subspace_h_time
type(timer), public :: subspace_spin_time
type(timer), public :: sign_correction_time
type(timer), public :: var_e_time
type(timer), public :: precond_e_time
type(timer), public :: proj_e_time
type(timer), public :: rescale_time
type(timer), public :: death_time
type(timer), public :: hash_test_time
type(timer), public :: hii_test_time
type(timer), public :: init_flag_time
type(timer), public :: InitSpace_Init_Time
type(timer), public :: GAS_PCHB_init_time
real(kind=dp), public, allocatable :: curr_S2(:)
real(kind=dp), public, allocatable :: curr_S2_init(:)
integer, public :: HolesInList = 0
integer, public, ALLOCATABLE :: SpinInvBRR(:)
integer(kind=TagIntType), public :: SpinInvBRRTag = 0
integer, public :: CASmin = 0
integer, public :: CASmax = 0
real(kind=dp), public :: pDoubles
real(kind=dp), public :: pSingles
real(kind=dp), public :: pParallel
real(kind=dp), public :: pSing_spindiff1
real(kind=dp), public :: pDoub_spindiff1
real(kind=dp), public :: pDoub_spindiff2
integer, public :: nSingles
integer, public :: nDoubles
integer, public :: HFConn
integer(kind=n_int), public, allocatable :: iLutHF(:)
integer(kind=n_int), public, allocatable :: iLutHF_True(:)
real(kind=dp), public :: IterTime
real(kind=dp), public, ALLOCATABLE :: AttemptHist(:)
real(kind=dp), public, ALLOCATABLE :: AllAttemptHist(:)
real(kind=dp), public, ALLOCATABLE :: SpawnHist(:)
real(kind=dp), public, ALLOCATABLE :: AllSpawnHist(:)
real(kind=dp), public, ALLOCATABLE :: AvAnnihil(:,:)
real(kind=dp), public, ALLOCATABLE :: AllAvAnnihil(:,:)
real(kind=dp), public, ALLOCATABLE :: InstAnnihil(:,:)
real(kind=dp), public, ALLOCATABLE :: AllInstAnnihil(:,:)
real(kind=dp), public, ALLOCATABLE :: SinglesAttemptHist(:)
real(kind=dp), public, ALLOCATABLE :: AllSinglesAttemptHist(:)
real(kind=dp), public, ALLOCATABLE :: SinglesHist(:)
real(kind=dp), public, ALLOCATABLE :: AllSinglesHist(:)
real(kind=dp), public, ALLOCATABLE :: DoublesHist(:)
real(kind=dp), public, ALLOCATABLE :: AllDoublesHist(:)
real(kind=dp), public, ALLOCATABLE :: DoublesAttemptHist(:)
real(kind=dp), public, ALLOCATABLE :: AllDoublesAttemptHist(:)
real(kind=dp), public, ALLOCATABLE :: SinglesHistOccOcc(:)
real(kind=dp), public, ALLOCATABLE :: SinglesHistOccVirt(:)
real(kind=dp), public, ALLOCATABLE :: SinglesHistVirtOcc(:)
real(kind=dp), public, ALLOCATABLE :: SinglesHistVirtVirt(:)
real(kind=dp), public, ALLOCATABLE :: AllSinglesHistOccOcc(:)
real(kind=dp), public, ALLOCATABLE :: AllSinglesHistVirtOcc(:)
real(kind=dp), public, ALLOCATABLE :: AllSinglesHistOccVirt(:)
real(kind=dp), public, ALLOCATABLE :: AllSinglesHistVirtVirt(:)
real(kind=dp), public, allocatable :: spin_det_hist(:,:)
integer, public :: MaxDet
integer, public :: iOffDiagNoBins
integer, public, ALLOCATABLE :: DoublesDets(:,:)
integer(kind=TagIntType), public :: DoublesDetsTag
integer, public :: NoDoubs
integer, public, allocatable :: HolesByExLvl(:)
integer, public, allocatable :: AllHolesByExLvl(:)
integer, public :: nUnoccDets
integer, public :: AllNUnoccDets
integer, public :: maxHoleExLvlWrite
integer, public, ALLOCATABLE :: ValidSpawnedList(:)
integer, public, ALLOCATABLE :: InitialSpawnedSlots(:)
integer, public :: WalkersDiffProc
integer, public :: PartsDiffProc
logical, public :: tGenMatHEl = .true.
integer, public, allocatable :: VaryShiftCycles(:)
integer, public, allocatable :: VaryShiftIter(:)
real(kind=dp), public, allocatable :: AvDiagSft(:)
real(kind=dp), public, allocatable :: SumDiagSft(:)
real(kind=dp), public, ALLOCATABLE :: HistHamil(:,:)
real(kind=dp), public, ALLOCATABLE :: AllHistHamil(:,:)
real(kind=dp), public, ALLOCATABLE :: AvHistHamil(:,:)
real(kind=dp), public, ALLOCATABLE :: AllAvHistHamil(:,:)
real(kind=dp), public :: TotImagTime
integer(kind=n_int), public, ALLOCATABLE :: CASMask(:)
integer(kind=n_int), public, ALLOCATABLE :: CoreMask(:)
integer, public, allocatable :: RandomHash2(:)
real(kind=dp), public, allocatable :: HFShift(:)
real(kind=dp), public, allocatable :: InstShift(:)
real(kind=dp), public, allocatable :: OldAllNoatHF(:)
integer, public, allocatable :: iRefProc(:)
integer, public, allocatable :: iHighestPop(:)
integer, public :: QuadDetsEst
integer, public :: DoubDetsEst
logical, public :: tReplicaReferencesDiffer
integer, public :: n_prone_dets
integer, public, allocatable :: ProjEDet(:,:)
integer(kind=n_int), public, allocatable :: HighestPopDet(:,:)
integer(kind=n_int), public, allocatable :: iLutRef(:,:)
integer(kind=n_int), public, allocatable :: iLutRefFlip(:,:)
real(kind=dp), public, allocatable :: proje_ref_energy_offsets(:)
integer, public, allocatable :: RefDetFlip(:,:)
logical, public, allocatable :: tSpinCoupProjE(:)
integer, public :: WalkersToSpawn
logical, public :: blank_det
integer(kind=int64), public :: MaxWalkersProc
integer(kind=int64), public :: MinWalkersProc
real(kind=dp), public :: MaxPartsProc
real(kind=dp), public :: MinPartsProc
type(BasisFN), public :: HFSym
integer, public :: iMaxBloom
real(kind=dp), public, allocatable :: proje_denominator_cyc(:)
real(kind=dp), public, allocatable :: proje_denominator_sum(:)
logical, public :: tRestart = .false.
real(kind=dp), public, allocatable :: InputDiagSft(:)
real(kind=dp), public, allocatable :: proj_e_for_precond(:)
character(len=150), public :: bloom_warn_string
integer, public :: max_calc_ex_level
type(fcimc_iter_data), public, target :: iter_data_fciqmc
integer, public :: yama_global(4)
logical, public :: tPopsAlreadyRead
type(excit_gen_store_type), public :: fcimc_excit_gen_store
integer(kind=int64), public :: nInvalidExcits
integer(kind=int64), public :: nValidExcits
integer(kind=int64), public :: allNInvalidExcits
integer(kind=int64), public :: allNValidExcits
integer, public :: unitWalkerDiag

** Yucky globals for AJWT iter-dependent hashes ***
integer, public :: hash_iter
integer, public :: hash_shift
real(kind=dp), public, allocatable, dimension(:, :) :: hamiltonian
integer(kind=TagIntType), public :: HamTag
integer(kind=TagIntType), public :: DavidsonTag
integer(kind=TagIntType), public :: LanczosTag
integer, public, allocatable :: user_input_max_davidson_iters
real(kind=dp), public, allocatable :: user_input_davidson_tolerance
logical, public :: tStartCoreGroundState
logical, public, allocatable :: tDetermSpawnedTo(:)
integer(kind=n_int), public, allocatable, dimension(:, :) :: trial_space
integer, public :: trial_space_size = 0
integer, public :: tot_trial_space_size = 0
integer(kind=n_int), public, allocatable, dimension(:, :) :: con_space
integer, public :: con_space_size = 0
real(kind=dp), public, allocatable, dimension(:, :) :: trial_wfs
real(kind=dp), public, allocatable :: trial_energies(:)
real(kind=dp), public, allocatable, dimension(:, :) :: con_space_vecs
real(kind=dp), public, allocatable, dimension(:, :) :: current_trial_amps
integer, public :: min_trial_ind
integer, public :: min_conn_ind
integer, public :: ntrial_excits
logical, public :: tTrialHash
logical, public :: tIncCancelledInitEnergy
integer(kind=TagIntType), public :: CoreTag
integer(kind=TagIntType), public :: FDetermTag
integer(kind=TagIntType), public :: FDetermAvTag
integer(kind=TagIntType), public :: PDetermTag
integer(kind=TagIntType), public :: IDetermTag
integer(kind=TagIntType), public :: CoreSpaceTag
logical, public :: tInDetermSpace
integer(kind=TagIntType), public :: TrialTag
integer(kind=TagIntType), public :: ConTag
integer(kind=TagIntType), public :: ConVecTag
integer(kind=TagIntType), public :: TrialWFTag
integer(kind=TagIntType), public :: TempTag
integer(kind=TagIntType), public :: CurrentTrialTag
integer(kind=TagIntType), public :: TrialTempTag
integer(kind=TagIntType), public :: ConTempTag
integer(kind=TagIntType), public :: OccTrialTag
integer(kind=TagIntType), public :: OccConTag
type(ras_parameters), public :: davidson_ras
type(ras_class_data), public, allocatable, dimension(:) :: davidson_classes
integer, public, allocatable, dimension(:, :) :: davidson_strings
integer(kind=n_int), public, allocatable, dimension(:, :) :: davidson_iluts
type(direct_ci_excit), public, allocatable, dimension(:) :: davidson_excits
real(kind=dp), public :: max_cyc_spawn
real(kind=dp), public :: all_max_cyc_spawn
type(perturbation), public, allocatable :: pops_pert(:)
real(kind=dp), public, allocatable :: replica_overlaps_real(:,:)
real(kind=dp), public, allocatable :: all_norms(:)
real(kind=dp), public, allocatable :: all_overlaps(:,:)
real(kind=dp), public, allocatable :: walkPopByMsReal(:)
real(kind=dp), public, allocatable :: walkPopByMsImag(:)
integer(kind=n_int), public, allocatable, dimension(:, :) :: var_space
integer(kind=n_int), public, allocatable, dimension(:, :) :: temp_var_space
integer(kind=MPIArg), public :: var_size_this_proc
integer(kind=MPIArg), public :: var_space_size
integer, public :: var_space_size_int
integer(kind=MPIArg), public, allocatable, dimension(:) :: var_sizes
integer(kind=MPIArg), public, allocatable, dimension(:) :: var_displs
real(kind=dp), public, allocatable, dimension(:) :: var_e_num
real(kind=dp), public, allocatable, dimension(:) :: rep_est_overlap
real(kind=dp), public, allocatable, dimension(:) :: var_e_num_all
real(kind=dp), public, allocatable, dimension(:) :: rep_est_overlap_all
real(kind=dp), public, allocatable, dimension(:) :: e_squared_num
real(kind=dp), public, allocatable, dimension(:) :: e_squared_num_all
real(kind=dp), public, allocatable, dimension(:) :: en2_pert
real(kind=dp), public, allocatable, dimension(:) :: en2_pert_all
real(kind=dp), public, allocatable, dimension(:) :: en2_new
real(kind=dp), public, allocatable, dimension(:) :: en2_new_all
real(kind=dp), public, allocatable, dimension(:) :: precond_e_num
real(kind=dp), public, allocatable, dimension(:) :: precond_denom
real(kind=dp), public, allocatable, dimension(:) :: precond_e_num_all
real(kind=dp), public, allocatable, dimension(:) :: precond_denom_all
real(kind=dp), public :: pExcit2
real(kind=dp), public :: pExcit4
real(kind=dp), public :: pExcit2_same
real(kind=dp), public :: pExcit3_same
integer(kind=n_int), public, ALLOCATABLE, TARGET :: SpawnInfoVec(:,:)
integer(kind=n_int), public, ALLOCATABLE, TARGET :: SpawnInfoVec2(:,:)
integer(kind=n_int), public, POINTER :: SpawnInfo(:,:)
integer(kind=n_int), public, POINTER :: SpawnInfo2(:,:)
integer(kind=TagIntType), public :: SpawnInfoVecTag = 0
integer(kind=TagIntType), public :: SpawnInfoVec2Tag = 0
integer, public :: SpawnInfoWidth = 6
integer, public, parameter :: SpawnParentIdx = 1
integer, public, parameter :: SpawnRun = 2
integer, public, parameter :: SpawnAccepted = 3
integer, public, parameter :: SpawnWeightRej = 4
integer, public, parameter :: SpawnWeightAcc = 5
integer, public, parameter :: SpawnWeightRev = 6
logical, public :: t_initialized_roi = .false.
integer, public, parameter :: core_run = 1
logical, public :: t_global_core_space = .true.
logical, public :: t_adjoint_replicas = .false.
real(kind=dp), public :: fciqmc_run_ref_weight

Derived Types

type, public ::  ll_node

Components

Type Visibility Attributes Name Initial
integer, public :: ind = 0
type(ll_node), public, pointer :: next => null()

type, public ::  fcimc_iter_data

Components

Type Visibility Attributes Name Initial
real(kind=dp), public, allocatable :: nborn(:)
real(kind=dp), public, allocatable :: ndied(:)
real(kind=dp), public, allocatable :: nannihil(:)
real(kind=dp), public, allocatable :: naborted(:)
real(kind=dp), public, allocatable :: nremoved(:)
real(kind=dp), public, allocatable :: update_growth(:)
real(kind=dp), public, allocatable :: update_growth_tot(:)
real(kind=dp), public, allocatable :: tot_parts_old(:)
integer, public :: update_iters

type, public ::  perturbation

Components

Type Visibility Attributes Name Initial
integer, public :: nannihilate = 0
integer, public, allocatable :: ann_orbs(:)
integer, public, allocatable :: ann_elems(:)
integer, public, allocatable :: ann_bits(:)
integer, public :: ncreate = 0
integer, public, allocatable :: crtn_orbs(:)
integer, public, allocatable :: crtn_elems(:)
integer, public, allocatable :: crtn_bits(:)