module CalcData use constants use ras_data, only: ras_parameters use MemoryManager, only: TagIntType implicit none save ! 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 :: TNEWEXCITATIONS, TVARCALC(0:10), TBIN, TVVDISALLOW LOGICAL :: TMCDIRECTSUM, TMPTHEORY, TMODMPTHEORY, TUPOWER, tMP2Standalone LOGICAL :: EXCITFUNCS(10), TNPDERIV, TMONTE, TMCDET LOGICAL :: TBETAP, CALCP_SUB2VSTAR, CALCP_LOGWEIGHT, TENPT LOGICAL :: TLADDER, TMC, TREADRHO, TRHOIJ, TBiasing, TMoveDets LOGICAL :: TBEGRAPH, STARPROD, TDIAGNODES, TSTARSTARS, TGraphMorph 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 :: NDETWORK, I_HMAX, I_VMAX, G_VMC_SEED, HApp, iFullSpaceIter 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 !control. 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

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