CalcData Module


Uses


Variables

Type Visibility Attributes Name Initial
logical, public :: TSTAR
logical, public :: TTROT
logical, public :: TGrowInitGraph
logical, public :: TNEWEXCITATIONS
logical, public :: TVARCALC(0:10)
logical, public :: TBIN
logical, public :: TVVDISALLOW
logical, public :: TMCDIRECTSUM
logical, public :: TMPTHEORY
logical, public :: TMODMPTHEORY
logical, public :: TUPOWER
logical, public :: tMP2Standalone
logical, public :: EXCITFUNCS(10)
logical, public :: TNPDERIV
logical, public :: TMONTE
logical, public :: TMCDET
logical, public :: TBETAP
logical, public :: CALCP_SUB2VSTAR
logical, public :: CALCP_LOGWEIGHT
logical, public :: TENPT
logical, public :: TLADDER
logical, public :: TMC
logical, public :: TREADRHO
logical, public :: TRHOIJ
logical, public :: TBiasing
logical, public :: TMoveDets
logical, public :: TBEGRAPH
logical, public :: STARPROD
logical, public :: TDIAGNODES
logical, public :: TSTARSTARS
logical, public :: TGraphMorph
logical, public :: TInitStar
logical, public :: TNoSameExcit
logical, public :: TLanczos
logical, public :: TStarTrips
logical, public :: tFCIDavidson
logical, public :: TMaxExcit
logical, public :: TOneExcitConn
logical, public :: TSinglesExcitSpace
logical, public :: TFullDiag
logical, public :: THDiag
logical, public :: TMCStar
logical, public :: TReadPops
logical, public :: TBinCancel
logical, public :: TFCIMC
logical, public :: TMCDets
logical, public :: tDirectAnnihil
logical, public :: tDetermProj
logical, public :: tFTLM
logical, public :: tSpecLanc
logical, public :: tExactSpec
logical, public :: tExactDiagAllSym
logical, public :: tDetermProjApproxHamil
logical, public :: TFullUnbias
logical, public :: TNoAnnihil
logical, public :: tStartMP1
logical, public :: TRhoElems
logical, public :: TReturnPathMC
logical, public :: TSignShift
logical, public :: THFRetBias
logical, public :: TProjEMP2
logical, public :: TFixParticleSign
logical, public :: TStartSinglePart
logical, public :: TRegenExcitgens
logical, public :: TUnbiasPGeninProjE
logical, public :: tCheckHighestPopOnce
logical, public :: tCheckHighestPop
logical, public :: tRestartHighPop
logical, public :: tChangeProjEDet
logical, public :: tRotoAnnihil
logical, public :: tSpawnAsDet
logical, public :: tTruncCAS
logical, public :: tTruncInitiator
logical, public :: tAddtoInitiator
logical, public :: tInitCoherentRule
logical, public :: tGlobalInitFlag
logical, public :: tNonInitModShift
logical, public :: tModShiftCorr
logical, public :: tModShiftCorrOnlyS1
real(kind=dp), public :: modShift
real(kind=dp), public :: modShiftTargetFrac
real(kind=dp), public :: tot_walkers
real(kind=dp), public :: TargetWalkers1
real(kind=dp), public :: TargetWalkers2
real(kind=dp), public :: DiagSft2Init
real(kind=dp), public :: ModShiftCorrPrefac
integer, public :: modShiftTargetIter
integer, public :: modShiftConstIters
logical, public :: tInitShift
logical, public :: tModShiftTarget
logical, public :: tModShiftPhase
logical, public :: t_core_inits = .true.
logical, public :: tEN2
logical, public :: tEN2Init
logical, public :: tEN2Truncated
logical, public :: tEN2Started
logical, public :: tEN2Rigorous
logical, public :: tSeniorInitiators
logical, public :: tWalkContGrow
logical, public :: tAnnihilatebyRange
logical, public :: tReadPopsRestart
logical, public :: tReadPopsChangeRef
logical, public :: tInstGrowthRate
logical, public :: tL2GrowRate
logical, public :: tAllRealCoeff
logical, public :: tUseRealCoeffs
logical, public :: tRealSpawnCutoff
logical, public :: tRealCoeffByExcitLevel
integer, public :: RealCoeffExcitThresh
real(kind=dp), public :: RealSpawnCutoff
real(kind=dp), public :: OccupiedThresh
logical, public :: tRPA_QBA
logical, public :: tStartCAS
logical, public :: tShiftonHFPop
logical, public :: tInitializeCSF
real(kind=dp), public :: S2Init
logical, public :: tFixedN0
logical, public :: tTrialShift
logical, public :: tSkipRef(1:inum_runs_max)
logical, public :: tFixTrial(1:inum_runs_max)
integer, public :: N0_Target
real(kind=dp), public :: TrialTarget
logical, public :: tAdaptiveShift
logical, public :: tCoreAdaptiveShift = .false.
logical, public :: tLinearAdaptiveShift
real(kind=dp), public :: LAS_Sigma
real(kind=dp), public :: LAS_F1
real(kind=dp), public :: LAS_F2
logical, public :: tAutoAdaptiveShift
real(kind=dp), public :: AAS_Thresh
real(kind=dp), public :: AAS_Expo
real(kind=dp), public :: AAS_Cut
logical, public :: tAAS_MatEle
logical, public :: tAAS_MatEle2
logical, public :: tAAS_MatEle3
logical, public :: tAAS_MatEle4
real(kind=dp), public :: AAS_DenCut
real(kind=dp), public :: AAS_Const
logical, public :: tAS_Offset
real(kind=dp), public :: ShiftOffset(1:inum_runs_max)
logical, public :: tAS_TrialOffset
logical, public :: tOutputInitsRDM = .false.
logical, public :: tNonInitsForRDMs = .true.
logical, public :: tNonVariationalRDMs = .false.
logical, public :: tInitsRDMRef
logical, public :: tInitsRDM
logical, public :: tSpatialOnlyHash
type(PgenUnitTestSpec_t), public, allocatable :: pgen_unit_test_spec

Do a unit test of the pgens by summing up 1 / pgen n_iter times from the n most populated determinants. Requires a read pops. The information if to do a pgen test is encoded in the allocation status.
logical, public :: tStoredDets
logical, public :: tTruncNOpen
integer, public :: trunc_nopen_max
logical, public :: t_trunc_nopen_diff = .false.
integer, public :: trunc_nopen_diff = 0
logical, public :: tMaxBloom
integer, public :: NWHTAY(3,10)
integer, public :: NPATHS
integer, public :: NoMoveDets
integer, public :: NoMCExcits
integer, public :: NShiftEquilSteps
integer, public :: NDETWORK
integer, public :: I_HMAX
integer, public :: I_VMAX
integer, public :: G_VMC_SEED
integer, public :: HApp
integer, public :: iFullSpaceIter
integer, public, allocatable :: user_input_seed
integer, public :: IMCSTEPS
integer, public :: IEQSTEPS
integer, public :: MDK(5)
integer, public :: Iters
integer, public :: NDets
integer, public :: iDetGroup
integer, public :: CUR_VERT
integer, public :: NHISTBOXES
integer, public :: I_P
integer, public :: LinePoints
integer, public :: iMaxExcitLevel
integer, public :: NMCyc
integer, public :: StepsSft
integer, public :: CLMax
integer, public :: eq_cyc
integer, public :: NEquilSteps
integer, public :: iSampleRDMIters
real(kind=dp), public :: InitialPart
real(kind=dp), public, allocatable :: InitialPartVec(:)
integer, public :: OccCASorbs
integer, public :: VirtCASorbs
integer, public :: iAnnInterval
integer, public :: iPopsFileNoRead
integer, public :: iPopsFileNoWrite
integer, public :: iRestartWalkNum
real(kind=dp), public :: iWeightPopRead
integer(kind=int64), public :: HFPopThresh
real(kind=dp), public :: InitWalkers
real(kind=dp), public :: maxnoathf
real(kind=dp), public :: InitiatorWalkNo
real(kind=dp), public :: ErrThresh
logical, public :: tScaleBlooms = .false.
real(kind=dp), public :: max_allowed_spawn
logical, public :: t_scale_by_switches
real(kind=dp), public :: scaling_base
integer, public :: switch_offset
real(kind=dp), public :: SeniorityAge
real(kind=dp), public :: AvMCExcits
logical, public :: tDynamicAvMCEx
integer, public :: iReadWalkersRoot
real(kind=dp), public :: g_MultiWeight(0:10)
real(kind=dp), public :: G_VMC_PI
real(kind=dp), public :: G_VMC_FAC
real(kind=dp), public :: BETAEQ
real(kind=dp), public :: G_VMC_EXCITWEIGHT(10)
real(kind=dp), public :: G_VMC_EXCITWEIGHTS(6,10)
real(kind=dp), public :: BETAP
real(kind=dp), public :: RHOEPSILON
real(kind=dp), public :: DBETA
real(kind=dp), public :: STARCONV
real(kind=dp), public :: GraphBias
real(kind=dp), public, allocatable :: user_input_SftDamp
real(kind=dp), public :: GrowGraphsExpo
real(kind=dp), public :: SftDamp
real(kind=dp), public :: SftDamp2
real(kind=dp), public :: ScaleWalkers
real(kind=dp), public :: PRet
real(kind=dp), public :: FracLargerDet
real(kind=dp), public :: pop_change_min
real(kind=dp), public :: MemoryFacPart
real(kind=dp), public :: MemoryFacSpawn
real(kind=dp), public :: SinglesBias
real(kind=dp), public :: StepsSftImag
real(kind=dp), public :: MemoryFacInit
real(kind=dp), public, allocatable, target :: DiagSft(:)
real(kind=dp), public, allocatable, target :: DiagSft2(:)
real(kind=dp), public, allocatable :: hdf5_diagsft(:)
real(kind=dp), public :: GraphEpsilon
real(kind=dp), public :: PGenEpsilon
real(kind=dp), public :: InputTargetGrowRate
integer(kind=int64), public :: InputTargetGrowRateWalk
real(kind=dp), public, allocatable :: TargetGrowRate(:)
integer(kind=int64), public, allocatable :: TargetGrowRateWalk(:)
integer(kind=int64), public :: iExitWalkers
logical, public :: t_lanczos_init
logical, public :: t_lanczos_store_vecs
logical, public :: t_lanczos_orthogonalise
logical, public :: t_force_lanczos
integer, public :: lanczos_max_restarts
integer, public :: lanczos_max_vecs
integer, public :: lanczos_energy_precision
integer, public :: lanczos_ritz_overlap_precision
integer, public, Allocatable :: MCDet(:)
integer(kind=TagIntType), public :: tagMCDet = 0
real(kind=dp), public :: RHOEPS
logical, public :: tUseProcsAsNodes
integer, public :: iLogicalNodeSize
logical, public :: tJumpShift
logical, public :: tPopsJumpShift
logical, public :: tDavidson
logical, public :: tUniqueHFNode
logical, public :: tSemiStochastic
logical, public :: tDynamicCoreSpace
logical, public :: tStaticCore
logical, public :: tIntervalSet
integer, public :: coreSpaceUpdateCycle
integer, public :: semistochStartIter
type(subspace_in), public :: ss_space_in
logical, public :: t_fast_pops_core = .true.
logical, public :: tSparseCoreHamil
integer, public :: semistoch_shift_iter
logical, public :: tDetermHFSpawning
logical, public :: tTrialWavefunction
integer, public :: ntrial_ex_calc = 0
logical, public :: t_left_trial = .false.
logical, public :: t_choose_trial_state = .false.
integer, public, allocatable :: trial_excit_choice(:)
type(subspace_in), public :: trial_space_in
logical, public :: tStartTrialLater = .false.
integer, public :: trial_shift_iter
logical, public :: tDynamicTrial
integer, public :: trialSpaceUpdateCycle
logical, public :: qmc_trial_wf = .false.
logical, public :: tInitiatorSpace
type(subspace_in), public :: i_space_in
logical, public :: tPureInitiatorSpace
logical, public :: tAllConnsPureInit
integer, public :: allowedSpawnSign = 0
logical, public :: tSimpleInit
logical, public :: tKP_FCIQMC
logical, public :: tLetInitialPopDie
logical, public :: tWritePopsNorm
real(kind=dp), public :: pops_norm
integer, public :: pops_norm_unit
logical, public :: tOrthogonaliseReplicas
logical, public :: tReplicaSingleDetStart
logical, public :: tOrthogonaliseSymmetric
integer, public :: orthogonalise_iter
logical, public :: t_test_overlap = .false.
real(kind=dp), public :: overlap_eps = 1.0e-5_dp
integer, public :: n_stop_ortho = -1
type(subspace_in), public :: init_trial_in
logical, public :: tTrialInit
logical, public :: use_spawn_hash_table
logical, public :: tMultipleInitialRefs = .false.
integer, public, allocatable :: initial_refs(:,:)
logical, public :: tMultipleInitialStates = .false.
integer, public, allocatable :: initial_states(:,:)
integer, public, allocatable :: trial_est_reorder(:)
integer, public, allocatable :: trial_init_reorder(:)
logical, public :: tPrintReplicaOverlaps = .true.
real(kind=dp), public :: s_global_start
logical, public :: tContTimeFCIMC
logical, public :: tContTimeFull
real(kind=dp), public :: cont_time_max_overspawn
logical, public :: tPairedReplicas = .false.
logical, public :: tReplicaEstimates
logical, public :: tSetInitFlagsBeforeDeath
logical, public :: tPositiveHFSign = .false.
logical, public :: tMultiRefShift = .false.
integer, public :: calc_seq_no
logical, public :: tPopsAlias = .false.
character(len=255), public :: aliasStem
logical, public :: t_consider_par_bias = .false.
logical, public :: t_test_order = .false.
logical, public :: t_mix_ratios = .false.
real(kind=dp), public :: mix_ratio = 1.0_dp
logical, public :: t_truncate_spawns = .false.
logical, public :: t_truncate_unocc = .false.
logical, public :: t_truncate_multi = .false.
logical, public :: t_prone_walkers
logical, public :: t_activate_decay
real(kind=dp), public :: n_truncate_spawns = 2.0_dp
logical, public :: tLogAverageSpawns
logical, public :: tActivateLAS
real(kind=dp), public :: spawnSgnThresh
integer, public :: minInitSpawns
logical, public :: t_matele_cutoff = .false.
real(kind=dp), public :: matele_cutoff = EPS
logical, public :: t_back_spawn = .false.
logical, public :: t_back_spawn_option = .false.
logical, public :: t_back_spawn_occ_virt = .false.
integer, public :: back_spawn_delay = 0
logical, public :: t_back_spawn_flex = .false.
logical, public :: t_back_spawn_flex_option = .false.
integer, public :: occ_virt_level = 0
logical, public :: tSpinProject
logical, public :: tPreCond
logical, public :: tDeathBeforeComms
real(kind=dp), public, allocatable :: pSinglesIn
real(kind=dp), public, allocatable :: pDoublesIn
real(kind=dp), public, allocatable :: pTriplesIn
real(kind=dp), public, allocatable :: pParallelIn
logical, public :: tSetInitialRunRef
logical, public :: tForceFullPops
logical, public :: t_trunc_guga_pgen = .false.
logical, public :: t_trunc_guga_matel = .false.
real(kind=dp), public :: trunc_guga_pgen = 1.0e-4_dp
real(kind=dp), public :: trunc_guga_matel = 1.0e-4_dp
logical, public :: t_trunc_guga_pgen_noninits = .false.
logical, public :: t_guga_back_spawn = .false.
logical, public :: t_guga_back_spawn_trunc = .false.
integer, public :: n_guga_back_spawn_lvl = 0
logical, public :: tLogGreensfunction
logical, public :: tMoveGlobalDetData
logical, public :: tAllowSpawnEmpty
logical, public :: tTargetShiftdamp = .false.
logical, public :: tImportanceSampling
logical, public :: tGutzwillerGuide
real(kind=dp), public :: GutzwillerParam
logical, public :: tGutzwillerHubbardAF
real(kind=dp), public :: GutzwillerParam2
logical, public :: tHubbardDoublonHolon
real(kind=dp), public :: GutzwillerParam3
logical, public :: tSignCriteria
logical, public :: tAmpCriteria
logical, public :: tSignFlip
logical, public :: tHartreeGutzwiller
logical, public :: tControlZeroDenom
logical, public :: tMeasureOverlap
integer, public :: FreePropStart
integer, public :: FreePropPeriod
integer, public :: RecoveryPeriod
integer, public :: FreePropSwitch
real(kind=dp), public :: FreePropMinRef
logical, public :: tRenorm = .false.
logical, public :: tBosonNoSpawn = .false.
real(kind=dp), public :: BosonNoSpawnThreshold
real(kind=dp), public :: FermionNoSpawnThreshold
character(len=255), public :: bosonic_popsfile
logical, public :: tNoSpawnRev = .false.
real(kind=dp), public :: NoSpawnThresh
real(kind=dp), public :: tHFTresh
logical, public :: tInitExpand = .false.
logical, public :: tInitExpandAdd = .false.
logical, public :: tInitExpandReset = .false.
logical, public :: tInitExpandAnnihil = .false.
integer, public :: InitExpandStart
integer, public :: InitExpandIters
integer, public :: InitRecoverIters
integer, public :: InitExpandPeriod
real(kind=dp), public :: InitExpandAnnihilThresh
integer, public :: InitExpandAnnihilIters
logical, public :: tInitExpandFull = .false.
logical, public :: tTruncateDets = .false.
logical, public :: tTruncateHubbard = .false.
logical, public :: tTruncHubbAllClose = .false.
logical, public :: tExLevelAFCriterion = .false.
logical, public :: tAFTruncBracket = .false.
integer, public :: pairing_criterion = -1
integer, public :: repel_criterion = -1
integer, public :: af_criterion = -1
integer, public :: af_criterion_bracket = -1
integer, public :: max_doublons = -1
integer, public :: max_holons = -1
logical, public :: tPrintUMat = .false.
logical, public :: tCalcWithField
integer, public :: nFields_it
real(kind=dp), public, allocatable :: FieldStrength_it(:)
character(len=100), public, allocatable :: FieldFiles_it(:)
logical, public :: tNoNegSpawns = .false.
logical, public :: tTruncInitHalf = .false.
real(kind=dp), public :: NoNegSpawnThresh

Derived Types

type, public ::  opt_space_data

Components

Type Visibility Attributes Name Initial
integer, public :: ngen_loops = 1
logical, public :: tAmpCutoff = .false.
real(kind=dp), public, allocatable :: cutoff_amps(:)
integer, public, allocatable :: cutoff_nums(:)

type, public ::  subspace_in

Components

Type Visibility Attributes Name Initial
logical, public :: tHF = .false.
logical, public :: tPops = .false.
logical, public :: tPopsCore = .false.
logical, public :: tPopsAuto = .false.
logical, public :: tPopsProportion = .false.
logical, public :: tRead = .false.
logical, public :: tDoubles = .false.
logical, public :: tTriples = .false.
logical, public :: tHFConn = .false.
logical, public :: tCAS = .false.
logical, public :: tRAS = .false.
logical, public :: tMP1 = .false.
logical, public :: tOptimised = .false.
logical, public :: tLowE = .false.
logical, public :: tAllConnCore = .false.
logical, public :: tFCI = .false.
logical, public :: tHeisenbergFCI = .false.
integer, public :: occ_cas
integer, public :: virt_cas
type(opt_space_data), public :: opt_data
type(ras_parameters), public :: ras
logical, public :: tLimitSpace = .false.
integer, public :: max_size = 0
integer, public :: npops = 0
real(kind=dp), public :: npops_proportion
logical, public :: tApproxSpace = .false.
integer, public :: nApproxSpace = 10
integer, public :: mp1_ndets = 0
character(len=255), public :: read_filename

type, public ::  PgenUnitTestSpec_t

Components

Type Visibility Attributes Name Initial
integer, public :: n_iter = 1*10**4
integer, public :: n_most_populated = 100