CalcData.F90 Source File


Source Code

Source Code

module CalcData

    use constants
    use ras_data, only: ras_parameters
    use MemoryManager, only: TagIntType
    implicit none


! This type refers to data that specifies 'optimised' spaces. It is passed to
! the routine generate_optimised_core. See this routine for an explanation.
    type opt_space_data
        ! The number of generation loops for the algorithm to perform.
        integer :: ngen_loops = 1
        ! If true then perform cutoff of determinants each iteration by using
        ! amplitudes les than the values in cutoff_amps, else perform cutoff using the
        ! number of determinants in cutoff_nums.
        logical :: tAmpCutoff = .false.
        ! If tAmpCutoff is .true. then this will be allocated and used to perform the
        ! cutoff of determinants each iteration.
        real(dp), allocatable :: cutoff_amps(:)
        ! If tAmpCutoff is .false. then this will be allocated and used to perform the
        ! cutoff of determinants each iteration.
        integer, allocatable :: cutoff_nums(:)
    end type

! Type containing information for routines which generate subspaces. This is
! used, for example, by semi-stochastic and trial wave function initialisation.
    type subspace_in
        ! Just the Hartree-Fock determinant.
        logical :: tHF = .false.
        ! Use the most populated states in CurrentDets.
        logical :: tPops = .false.
        ! This logical variable has been introduced to prevent inconsistency
        ! of POPS-CORE-... keywords.
        logical :: tPopsCore = .false.
        ! Automatically choosing 10% of the total initiator space, if this number
        ! is larger than 50000, then use npops = 50000
        logical :: tPopsAuto = .false.
        ! Use a given proportion of initiator determinants as core space.
        logical :: tPopsProportion = .false.
        ! Read states from a file.
        logical :: tRead = .false.
        ! Use the space of all single and double (+triple) excitations from the
        ! Hartree-Fock determinant (and also include the HF determinant).
        logical :: tDoubles = .false.
        logical :: tTriples = .false.
        ! Use all connections to the Hartree-Fock.
        logical :: tHFConn = .false.
        ! Use a CAS space.
        logical :: tCAS = .false.
        ! Use a RAS space.
        logical :: tRAS = .false.
        ! Use the determinants with the largest amplitudes in the MP1
        ! wave function.
        logical :: tMP1 = .false.
        ! Use the iterative approach described by Petruzielo et. al. (PRL 109, 230201).
        logical :: tOptimised = .false.
        ! Like the optimised space, but instead of diagonalising the space
        ! each iteration to find which states to keep, we keep the states
        ! with the lowest energies.
        logical :: tLowE = .false.
        ! Actually use the space of all connections to the chosen space
        logical :: tAllConnCore = .false.
        ! Use the entire FCI space.
        logical :: tFCI = .false.
        ! Use the entire FCI space in Heisenberg model calculations.
        logical :: tHeisenbergFCI = .false.

        ! When using a CAS deterministic space, these integers store the number of orbitals above and below the Fermi energy to
        ! include in the CAS active space (the occupied and virtual orbitals).
        integer :: occ_cas
        integer :: virt_cas

        ! Optimised space data for generating a semi-stohastic space.
        type(opt_space_data) :: opt_data

        ! Paremeters for RAS space calculations.
        type(ras_parameters) :: ras

        ! If this is true then set a limit on the maximum deterministic space size.
        logical :: tLimitSpace = .false.
        ! This is maximum number of elements in the deterministic space, if tLimitDetermSpace is true.
        integer :: max_size = 0
        ! The number of states to use from a POPSFILE for the core space.
        integer :: npops = 0
        ! This proportion is multiplied by the number of initiator determinants to obtain npops.
        real(dp) :: npops_proportion
        ! If true then the space generated from the pops-core option may be very
        ! slightly unoptimal, but should be very good, and sometimes exactly the
        ! same as when this logical is false. Only applies to the pops-* options.
        logical :: tApproxSpace = .false.
        ! if tApproxSpace is true, then nApproxSpace times target pops-core space is the size of the array
        ! kept on each processor, 1 =< nApproxSpace =< nProcessors. The larger nApproxSpace, the more
        ! memory is consumed and the slower (but more accurate) is the semi-stochastic initialisation
        ! (see subroutine generate_space_most_populated).
        integer :: nApproxSpace = 10
        ! When using the tMP1Core option, this specifies how many determinants to keep.
        integer :: mp1_ndets = 0

        character(255) :: read_filename
    end type subspace_in

    type :: PgenUnitTestSpec_t
        integer :: n_iter = 1 * 10**4
        integer :: n_most_populated = 100
    end type

    LOGICAL :: TSTAR, TTROT, TGrowInitGraph
    LOGICAL :: TInitStar, TNoSameExcit, TLanczos, TStarTrips, tFCIDavidson
    LOGICAL :: TMaxExcit, TOneExcitConn, TSinglesExcitSpace, TFullDiag
    LOGICAL ::THDiag, TMCStar, TReadPops, TBinCancel, TFCIMC, TMCDets, tDirectAnnihil
    LOGICAL :: tDetermProj, tFTLM, tSpecLanc, tExactSpec, tExactDiagAllSym
    LOGICAL :: tDetermProjApproxHamil
    LOGICAL :: TFullUnbias, TNoAnnihil, tStartMP1
    LOGICAL :: TRhoElems, TReturnPathMC, TSignShift
    LOGICAL :: THFRetBias, TProjEMP2, TFixParticleSign
    LOGICAL :: TStartSinglePart, TRegenExcitgens
    LOGICAL :: TUnbiasPGeninProjE, tCheckHighestPopOnce
    LOGICAL :: tCheckHighestPop, tRestartHighPop, tChangeProjEDet
    LOGICAL :: tRotoAnnihil, tSpawnAsDet
    LOGICAL :: tTruncCAS ! Truncation of the FCIMC excitation space by a CAS
    logical :: tTruncInitiator, tAddtoInitiator, tInitCoherentRule, tGlobalInitFlag
! Are all core-space determinants initiators?
    logical :: t_core_inits = .true.
    logical :: tEN2, tEN2Init, tEN2Truncated, tEN2Started, tEN2Rigorous

    LOGICAL :: tSeniorInitiators !If a det. has lived long enough (called a senior det.), it is added to the initiator space.
    LOGICAL :: tWalkContGrow, tAnnihilatebyRange
    logical :: tReadPopsRestart, tReadPopsChangeRef, tInstGrowthRate
    logical :: tL2GrowRate
    logical :: tAllRealCoeff, tUseRealCoeffs
    logical :: tRealSpawnCutoff
    logical :: tRealCoeffByExcitLevel
    integer :: RealCoeffExcitThresh
    real(dp) :: RealSpawnCutoff, OccupiedThresh
    logical :: tRPA_QBA     !RPA calculation with QB approximation
    logical :: tStartCAS    !Start FCIMC dynamic with walkers distributed according to CAS diag.
    logical :: tShiftonHFPop    !Adjust shift in order to keep the population on HF constant, rather than total pop.
    logical :: tInitializeCSF
    real(dp) :: S2Init
    logical :: tFixedN0 !Fix the reference population by using projected energy as shift.
    logical :: tTrialShift !Fix the overlap with trial wavefunction by using trial energy as shift.
    logical :: tSkipRef(1:inum_runs_max) !Skip spawing onto reference det and death/birth on it. One flag for each run.
    logical :: tFixTrial(1:inum_runs_max) !Fix trial overlap by determinstically updating one det. One flag for each run.
    integer :: N0_Target !The target reference population in fixed-N0 mode
    real(dp) :: TrialTarget !The target for trial overlap in trial-shift mode
    logical :: tAdaptiveShift !Whether any of the adaptive shift schemes is used
    logical :: tCoreAdaptiveShift = .false. ! Whether the adaptive shift is also applied to the corespace
    logical :: tLinearAdaptiveShift !Make shift depends on the population linearly
    real(dp) :: LAS_Sigma !Population which below the shift is set to zero
    real(dp) :: LAS_F1 !Shift modification factor at AdaptiveShiftSigma
    real(dp) :: LAS_F2 !Shift modification factor at InitiatorWalkNo
    logical :: tAutoAdaptiveShift !Let the modification factor of adaptive shift be computed autmatically
    real(dp) :: AAS_Thresh !Number of spawn under which below the shift is set to zero
    real(dp) :: AAS_Expo !Exponent of the modification factor, value 1 is default. values 0 means going back to full shift.
    real(dp) :: AAS_Cut  !The modification factor should never go below this.
    logical :: tAAS_MatEle !Use the magnitude of |Hij| in the modifcation factor i.e. sum_{accepted} |H_ij| / sum_{all attempts} |H_ij|
    logical :: tAAS_MatEle2 !Use the weight |Hij|/(Hjj-E) in the modifcation factor
    logical :: tAAS_MatEle3 !Same as MatEle2 but use weight of one for accepted moves.
    logical :: tAAS_MatEle4 !Same as MatEle2 but use E_0 in the weight of accepted moves.
    real(dp) :: AAS_DenCut !Threshold on the denominators of MatEles
    real(dp) :: AAS_Const

    logical :: tAS_Offset !Whether the adaptive shift scheme should be applied with respect to a custom energy instead of ref energy
    real(dp) ShiftOffset(1:inum_runs_max)! Offset of the adaptive shift (Full offset including the reference energy Hii)
    logical :: tAS_TrialOffset ! Whether the trial-wf energy should be used as an adaptive shift offset

! Giovannis option for using only initiators for the RDMs (off by default)
    logical :: tOutputInitsRDM = .false.
    logical :: tNonInitsForRDMs = .true.
    logical :: tNonVariationalRDMs = .false.
! Adaptive shift RDM correction using initiators as reference
    logical :: tInitsRDMRef, tInitsRDM
! Base hash values only on spatial orbitals
! --> All dets with same spatial structure on the same processor.
    logical :: tSpatialOnlyHash
!> 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.
    type(PgenUnitTestSpec_t), allocatable :: pgen_unit_test_spec

! if all determinants are stored to prevent the need for conversion each iteration
    logical :: tStoredDets

! Do we truncate spawning based on the number of unpaired electrons
    logical :: tTruncNOpen
    integer :: trunc_nopen_max

! introduce a new truncation scheme based on the difference of seniority
! compared to the reference determinant
    logical :: t_trunc_nopen_diff = .false.
    integer :: trunc_nopen_diff = 0

    logical :: tMaxBloom    !If this is on, then we only print out a bloom warning if it is the biggest to date.

    INTEGER :: NWHTAY(3, 10), NPATHS, NoMoveDets, NoMCExcits, NShiftEquilSteps
    integer, allocatable :: user_input_seed
    INTEGER :: IMCSTEPS, IEQSTEPS, MDK(5), Iters, NDets, iDetGroup
    INTEGER :: CUR_VERT, NHISTBOXES, I_P, LinePoints, iMaxExcitLevel
    INTEGER :: NMCyc, StepsSft, CLMax, eq_cyc
    INTEGER :: NEquilSteps, iSampleRDMIters
    real(dp) :: InitialPart
    real(dp), allocatable :: InitialPartVec(:)
    INTEGER :: OccCASorbs, VirtCASorbs, iAnnInterval
    integer :: iPopsFileNoRead, iPopsFileNoWrite, iRestartWalkNum
    real(dp) :: iWeightPopRead
    INTEGER(int64) :: HFPopThresh
    real(dp) :: InitWalkers, maxnoathf, InitiatorWalkNo, ErrThresh
! Options for dynamic rescaling of spawn attempts + blooms
    logical :: tScaleBlooms = .false.
    real(dp) :: max_allowed_spawn

    real(dp) :: SeniorityAge !A threshold on the life time of a determinat (measured in its halftime) to become a senior determinant.

! The average number of excitations to be performed from each walker.
    real(dp) :: AvMCExcits
! Optionally: allow this number to change during runtime
    logical :: tDynamicAvMCEx
    integer :: iReadWalkersRoot !The number of walkers to read in on the head node in each batch during a popsread

    real(dp) :: g_MultiWeight(0:10), G_VMC_PI, G_VMC_FAC, BETAEQ
    real(dp) :: G_VMC_EXCITWEIGHT(10), G_VMC_EXCITWEIGHTS(6, 10)
    real(dp) :: BETAP, RHOEPSILON, DBETA, STARCONV, GraphBias
    real(dp), allocatable :: user_input_SftDamp
    real(dp) :: GrowGraphsExpo, SftDamp, SftDamp2, ScaleWalkers
    real(dp) :: PRet, FracLargerDet, pop_change_min
    real(dp) :: MemoryFacPart
    real(dp) :: MemoryFacSpawn, SinglesBias, StepsSftImag

    real(dp) :: MemoryFacInit

    real(dp), allocatable, target :: DiagSft(:)
! for consistency with forgetting the walkcontgrow keyword and hdf5 read-in
! use a temporary storage of the read-in diags-shift
    real(dp), allocatable :: hdf5_diagsft(:)

    real(dp) :: GraphEpsilon
    real(dp) :: PGenEpsilon
    real(dp) :: InputTargetGrowRate
    integer(int64) :: InputTargetGrowRateWalk
    real(dp), allocatable :: TargetGrowRate(:)
! Number of particles before targetgrowrate kicks in
    integer(int64), allocatable :: TargetGrowRateWalk(:)
    integer(int64) :: iExitWalkers  !Exit criterion, based on total walker number

! Lanczos initialisation of the wavefunctions
    logical :: t_lanczos_init
    logical :: t_lanczos_store_vecs
    logical :: t_lanczos_orthogonalise
    logical :: t_force_lanczos
    integer :: lanczos_max_restarts
    integer :: lanczos_max_vecs
    integer :: lanczos_energy_precision
    integer :: lanczos_ritz_overlap_precision

!// additional from NECI.F
    INTEGER, Allocatable :: MCDet(:)
    INTEGER(TagIntType) :: tagMCDet = 0
    real(dp) :: RHOEPS ! calculated from RHOEPSILON

    LOGICAL tUseProcsAsNodes  !Set if we treat each processor as its own node.
    INTEGER iLogicalNodeSize  !An alternative to the above, create logical nodes of at most this size.
    ! 0 means use physical nodes.

    logical :: tJumpShift, tPopsJumpShift

! Perform a Davidson calculation if true.
    logical :: tDavidson
! Should the HF determinant be put on its own processor?
    logical :: tUniqueHFNode

! Options relating to the semi-stochastic code.
    logical :: tSemiStochastic ! Performing a semi-stochastic simulation if true.
    logical :: tDynamicCoreSpace, tStaticCore, tIntervalSet ! update the corespace
    integer :: coreSpaceUpdateCycle, semistochStartIter
! Input type describing which space(s) type to use.
    type(subspace_in) :: ss_space_in

! For testing purposes
    logical :: t_fast_pops_core = .true.

! Options regarding splitting the space into core and non-core elements. Needed, for example when performing a
! semi-stochastic simulation, to specify the deterministic space.
    logical :: tSparseCoreHamil ! Use a sparse representation of the core Hamiltonian.

! If this is non-zero then we turn semi-stochastic on semistoch_shift_iter
! iterations after the shift starts to vary.
    integer :: semistoch_shift_iter

! If true then, if using a deterministic space of all singles and doubles, no
! stochastic spawning will be attempted from the Hartree-Fock. This is allowed
! because all 'spawnings' from the Hartree-Fock in this case will be
! deterministic.
    logical :: tDetermHFSpawning

! Options relating to the trial wavefunction.

! If true at a given point during a simulation then we are currently
! calculating trial wave function-based energy estimates.
    logical :: tTrialWavefunction
! How many excited states to calculate in the trial space, for the
! trial wave functions estimates
    integer :: ntrial_ex_calc = 0

! if we want to choose a specific excited states as the trial wf, if we
! have a reasonable estimate. this must be done for all replicas if
! multiple are used
    logical :: t_choose_trial_state = .false.
    integer, allocatable :: trial_excit_choice(:)

! Input type describing which space(s) type to use.
    type(subspace_in) :: trial_space_in

! If true then start using a trial estimator later on in the calculation.
    logical :: tStartTrialLater = .false.
! How many iterations after the shift starts to vary should be turn on the use
! of trial estimators?
    integer :: trial_shift_iter

! Update the trial wf?
    logical :: tDynamicTrial
    integer :: trialSpaceUpdateCycle

! If false then create the trial wave function by diagonalising the
! Hamiltonian in the trial subspace.
! If true then create the trial wave function by taking the weights from the
! QMC simulation in the trial subspace, at the point the that the trial
! wave function is turned on.
    logical :: qmc_trial_wf = .false.

! Define a space in which all determinants are initiators
    logical :: tInitiatorSpace
    type(subspace_in) :: i_space_in

! If true then initiators can only be those determinants in the defined fixed space.
    logical :: tPureInitiatorSpace

! Run FCIQMC in the truncated space of all connections to the initiator space
    logical :: tAllConnsPureInit

! Allow all spawns with (no) sign change
! The modi here are:  0, no changes to initiator approx are made
!                     >0 (commonly 1), same-sign spawns are always allowed
!                     <0 (commonly -1), opp. sign spawns are always allowed
    integer :: allowedSpawnSign = 0

! If this is true, don't allow non-initiators to spawn to another non-initiator,
! even if it is occupied.
    logical :: tSimpleInit

! True if running a kp-fciqmc calculation.
    logical :: tKP_FCIQMC

! If this is true then we only start varying shift when we get *below* the target population, rather than above it.
! This is useful when we want to start from a large and high-energy population and let many walkers quickly die with
! a constant shift (i.e. finite-temperature calculations).
    logical :: tLetInitialPopDie

! Calculate the norms of the *unperturbed* POPSFILE wave functions and output them to a file.
    logical :: tWritePopsNorm
    real(dp) :: pops_norm
    integer :: pops_norm_unit

! Are we orthogonalising replicas?
    logical :: tOrthogonaliseReplicas, tReplicaSingleDetStart
    logical :: tOrthogonaliseSymmetric
    integer :: orthogonalise_iter

! test reintroducing an overlap.
    logical :: t_test_overlap = .false.
    real(dp) :: overlap_eps = 1.0e-5_dp
    integer :: n_stop_ortho = -1
! Information on a trial space to create trial excited states with.

    type(subspace_in) :: init_trial_in

! Start wave function from solutions with a trial space
    logical :: tTrialInit

! If true then a hash table is kept for the spawning array and is used when
! new spawnings are added to the spawned list, to prevent adding the same
! determinant multiple times.
    logical :: use_spawn_hash_table

! Used when the user specifies multiple reference states manually, using the
! multiple-initial-refs option, similar to the definedet option but for more
! than one states, when using multiple replicas.
    logical :: tMultipleInitialRefs = .false.
    integer, allocatable :: initial_refs(:, :)

! As for the mutliple-initial-refs options above, but the
! multiple-initial-states option allows the user to manually specify the
! actual starting states, rather than the starting reference functions.
    logical :: tMultipleInitialStates = .false.
    integer, allocatable :: initial_states(:, :)

! Array to specify how to reorder the trial states (which are by default
! ordered by the energy in the trial space).
! First the trial states for the energy estimates:
    integer, allocatable :: trial_est_reorder(:)
! And also the trial states used for the intial states:
    integer, allocatable :: trial_init_reorder(:)

! If true then, when using the orthogonalise-replicas option, print out the
! overlaps between replicas in a separate file.
    logical :: tPrintReplicaOverlaps = .true.

! Keep track of when the calculation began (globally)
    real(dp) :: s_global_start

! Use continuous time FCIQMC
    logical :: tContTimeFCIMC, tContTimeFull
    real(dp) :: cont_time_max_overspawn

! Are we doing an mneci run where each state is represented by two FCIQMC
! replicas?
    logical :: tPairedReplicas = .false.

! Calculate and print estimates which use the replica approach to a file
    logical :: tReplicaEstimates

    logical :: tSetInitFlagsBeforeDeath

! If true then swap the sign of the FCIQMC wave function if the sign of the
! Hartree-Fock population becomes negative.
    logical :: tPositiveHFSign = .false.

! If true, then set the initial shift for each replica (in jobs with multiple
! different references) based on the corresponding references that have
! been assigned.
    logical :: tMultiRefShift = .false.

! Keep track of where in the calculation sequence we are.
    integer :: calc_seq_no

    logical :: tPopsAlias = .false.
    character(255) :: aliasStem

    logical :: t_consider_par_bias = .false.

! quickly implement a control parameter to test the order of matrix element
! calculation in the transcorrelated approach
    logical :: t_test_order = .false.

! maybe also introduce a mixing between the old and new quantities in the
! histogramming tau-search, since it is a stochastic process now
    logical :: t_mix_ratios = .false.
! and choose a mixing ration p_new = (1-mix_ratio)*p_old + mix_ratio * p_new
! for now default it to 1.0_dp, meaning if it is not inputted, i only
! take the new contribution, like it is already done, and if it is
! inputted, without an additional argument default it to 0.7_dp
    real(dp) :: mix_ratio = 1.0_dp

! and i also need to truncate the spawns maybe:
    logical :: t_truncate_spawns = .false.
    logical :: t_truncate_unocc = .false., t_truncate_multi = .false.

    logical :: t_prone_walkers, t_activate_decay
    real(dp) :: n_truncate_spawns = 2.0_dp

! flags for global storage
    logical :: tLogAverageSpawns, tActivateLAS
! threshold value to make something an initiator based on spawn coherence
    real(dp) :: spawnSgnThresh
    integer :: minInitSpawns

! introduce a cutoff for the matrix elements, to be more consistent with
! UMATEPS (let the default be zero, so no matrix elements are ignored!)
    logical :: t_matele_cutoff = .false.
    real(dp) :: matele_cutoff = EPS

! alis new idea to increase the chance of non-initiators to spawn to
! already occupied determinant
    logical :: t_back_spawn = .false., t_back_spawn_option = .false.
! logical to control where first orbital is chosen from
    logical :: t_back_spawn_occ_virt = .false.
! also use an integer to maybe start the backspawning later, or otherwise
! it may never correctly grow
    integer :: back_spawn_delay = 0

! new more flexible implementation:
    logical :: t_back_spawn_flex = .false., t_back_spawn_flex_option = .false.
! also make an combination of the flexible with occ-virt with an additional
! integer which manages the degree of how much you want to de-excite
! change now: we also want to enable to increase the excitation by possibly
! 1 -> maybe I should rename this than so that minus indicates de-excitation?!
    integer :: occ_virt_level = 0

! also need multiple new specific excitation type probabilites, but they are
! defined in FciMCdata module!
! move tSpinProject here to avoid circular dependencies
    logical :: tSpinProject

! Use a Jacobi preconditioner in evolution equation
    logical :: tPreCond

! Do we perform the death step before the communication of spawnings, or after?
! If tReplicaEstimates is is true, then it is essential that tDeathBeforeComms
! is false. To calculate these replica-based estimates, we use the summed-together
! spawnings (i.e. after communication), and the current walkers *before* death
! has been performed. So if tReplicaEstimates = .true., then we *must* have
! tDeathBeforeComms = .false.
    logical :: tDeathBeforeComms

! Allow the user to input the following values for the excitation generator
    real(dp), allocatable :: pSinglesIn, pDoublesIn, pTriplesIn, pParallelIn

! If true then allow set_initial_run_references to be called
    logical :: tSetInitialRunRef
! If true, then when using the pops-core option, don't allow the
! pops-core-approx option to take over, even in the default case
! where it has been decided that it is efficient and appropriate.
    logical :: tForceFullPops

! work on a new approximation for GUGA where I truncate based on the
! pgens or matrix elements during the excitation generation
    logical :: t_trunc_guga_pgen = .false.
    logical :: t_trunc_guga_matel = .false.
    real(dp) :: trunc_guga_pgen = 1.0e-4_dp
    real(dp) :: trunc_guga_matel = 1.0e-4_dp

! try this truncation also only for noninits
    logical :: t_trunc_guga_pgen_noninits = .false.

! try a back-spawn like idea for the guga approximations
    logical :: t_guga_back_spawn = .false.
    logical :: t_guga_back_spawn_trunc = .false.

! this integer indicates if we want to
! -2    only treat double excitations, decreasing the excit-lvl by 2 fully
! -1    treat single and doubly excits decreasing excit-lvl by 1 or 1 fully
!  0    treat all excitations leaving the excit-lvl unchanged or lowering fully
!  1    also treat excits increasing excit-lvl up to 1 full
    integer :: n_guga_back_spawn_lvl = 0

    logical :: tLogGreensfunction

! Whether global_determinant_data should be moved alongside determinants
! during load balancing
    logical :: tMoveGlobalDetData

! Whether we should allow non-initiators to spawn to empty dets if these
! already exist in CurrentDets.
    logical :: tAllowSpawnEmpty

!Use additional second shift damping factor for improved walker population
    logical :: tTargetShiftdamp = .false.

! variables used in running imaginary-time FCIQMC calculations in presence of external field
logical :: tCalcWithField
! Total number of external fields
integer :: nFields_it

! Properties of the Field
real(dp), allocatable :: FieldStrength_it(:)

! Name of the files from which integrals will be read for each of the external fields
character(len=100), allocatable :: FieldFiles_it(:)

end module CalcData