FciMCData Module


Uses


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(:)
real(kind=dp), public, allocatable :: NoModShiftWalk(:)
real(kind=dp), public, allocatable :: NoNonModShiftWalk(:)
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(:)
real(kind=dp), public, allocatable :: OldAllNoInitWalk(:)
real(kind=dp), public, allocatable :: AllNoModShiftWalk(:)
real(kind=dp), public, allocatable :: AllNoNonModShiftWalk(:)
real(kind=dp), public, allocatable :: OldAllNoModShiftWalk(:)
real(kind=dp), public, allocatable :: OldAllNoNonModShiftWalk(:)
real(kind=dp), public, allocatable :: NoBosonActiveWalk(:)
real(kind=dp), public, allocatable :: AllNoBosonActiveWalk(:)
real(kind=dp), public, allocatable :: OldAllNoBosonActiveWalk(:)
integer, public, allocatable :: NoSpawnDets(:)
integer, public, allocatable :: AllNoSpawnDets(:)
integer, public, allocatable :: NoSpawnDetsEmpty(:)
integer, public, allocatable :: AllNoSpawnDetsEmpty(:)
integer(kind=int64), public, allocatable :: AllNoExtraInitDoubs(:)
integer(kind=int64), public, allocatable :: AllInitRemoved(:)
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 :: PropVec_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, allocatable :: FullProjE_Num(:)
real(kind=dp), public, allocatable :: FullProjE_Den(:)
integer, public :: FullProjE_Unit
integer, public, parameter :: max_connected_size = 100000
integer(kind=TagIntType), public :: ConnectedTag
integer(kind=n_int), public, allocatable, dimension(:, :) :: connected_dets
logical, public :: tInitProbation = .false.
logical, public :: tInitExpandEnd = .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(:)