LoggingData.F90 Source File


Source Code

Source Code

#include "macros.h"

module LoggingData

    use constants, only: dp, int64
    use MemoryManager, only: TagIntType

    implicit none


    INTEGER :: iDiagSubspaceIter
    LOGICAL :: tDiagWalkerSubspace
    INTEGER :: iGlobalTimerLevel = 40
    INTEGER HFLOGLEVEL, iWritePopsEvery, StartPrintOrbOcc
    INTEGER PreVarLogging, WavevectorPrint, NoHistBins, HistInitPopsIter
    real(dp) MaxHistE, OffDiagMax, OffDiagBinRange, PopsfileTimer
    LOGICAL TDistrib, TPopsFile, TCalcWavevector, TDetPops, tROFciDump, tROHistOffDiag, tROHistDoubExc, tROHistOnePartOrbEn
    LOGICAL tPrintPopsDefault
    LOGICAL TZeroProjE, TWriteDetE, TAutoCorr, tBinPops, tIncrementPops, tROHistogramAll, tROHistER, tROHistSingExc
    LOGICAL tRoHistOneElInts
    LOGICAL tROHistVirtCoulomb, tPrintInts, tHistEnergies, tTruncRODump, tRDMonFly, tDiagRDM, tDo_Not_Calc_2RDM_est
    LOGICAL tPrintFCIMCPsi, tCalcFCIMCPsi, tPrintSpinCoupHEl, tIterStartBlock, tHFPopStartBlock, tInitShiftBlocking
    LOGICAL tTruncDumpbyVal, tPrintRODump, tno_RDMs_to_read, tReadRDMs, tNoNewRDMContrib
    LOGICAL tWriteTransMat, tPrintOrbOcc, tHistInitPops, tPrintOrbOccInit, tWriteMultRDMs
    LOGICAL twrite_normalised_RDMs, tWriteSpinFreeRDM, twrite_RDMs_to_read
    LOGICAL tNoNOTransform, tPrint1RDM, tPrintInitiators
    INTEGER NoACDets(2:4), iPopsPartEvery, iWriteHistEvery, NHistEquilSteps
    INTEGER IterRDMonFly, RDMExcitLevel, RDMEnergyIter, IterWriteRDMs
    INTEGER FCIMCDebug !FciMC Debugging Level 0-6.  Default 0

    ! Logical(4) datatypes for compilation with builds of openmpi that don't
    ! have support for logical(8). Gah.
    logical :: tExplicitAllRDM, tChangeVarsRDM
    logical :: tPopAutoAdaptiveShift, tPopScaleBlooms, tPopAccumPops
    integer :: PopAccumPopsCounter !The number of accumlated populations stored in popsfile
    LOGICAL tSaveBlocking !Do not overwrite blocking files
    INTEGER iWriteBlockingEvery !How often to write out blocking files
    INTEGER IterStartBlocking, HFPopStartBlocking, NoDumpTruncs
    INTEGER(TagIntType) OrbOccsTag, HistInitPopsTag, AllHistInitPopsTag, NoTruncOrbsTag, TruncEvaluesTag
    INTEGER, ALLOCATABLE :: NoTruncOrbs(:), HistInitPops(:, :), AllHistInitPops(:, :)
    real(dp), ALLOCATABLE :: TruncEvalues(:), OrbOccs(:), DoubsUEG(:, :, :, :), DoubsUEGLookup(:)
    LOGICAL, ALLOCATABLE :: DoubsUEGStore(:, :, :)
    LOGICAL :: tBlockEveryIteration
    LOGICAL tLogDets       ! Write out the DETS and SymDETS files.
    LOGICAL tLogComplexPops     ! Write out complex walker information
    LOGICAL tLogEXLEVELStats    ! Write L_{0,1,2} norms of weights by exlevel
    LOGICAL tMCOutput
    logical :: tDumpForcesInfo
    logical :: tPrintLagrangian  !Print out the 1RDM,2RDM and Lagrangian to file at the end of a run as long as 2RDM is calculated
    real(dp) :: ThreshOccRDM
    logical :: tFullHFAv, tThreshOccRDMDiag
    logical :: tRDMInstEnergy

    logical :: tCalcInstantS2, tCalcInstSCpts, tCalcInstantS2Init
    integer :: instant_s2_multiplier, instant_s2_multiplier_init
    integer :: iHighPopWrite
    ! Flag to determine procedure regarding multi-replica output
    logical :: t_force_replica_output = .false.

    !Just do a blocking analysis on previous data
    logical :: tJustBlocking
    integer :: iBlockEquilShift, iBlockEquilProjE
    logical :: tDiagAllSpaceEver, tCalcVariationalEnergy

    ! Do we want to split the popsfile up into multiple bits?
    logical :: tSplitPops

    ! What is the mininum weight on a determinant required for it to be
    ! included in a binary pops file?
    real(dp) :: binarypops_min_weight

    ! If true, output the core/trial spaces to a file.
    logical :: tWriteCore
    logical :: tWriteTrial

    ! If true then, at the end of a calculation, find the write_end_core_size
    ! most populated determinants and write them to a CORESPACE file.
    logical :: tWriteCoreEnd
    integer :: write_end_core_size

    ! If true, output to a file the FCIQMC amplitudes in the trial space against the amplitudes of the trial wavefunction.
    logical :: tCompareTrialAmps
    ! Output the above data to a file every compare_amps_period iterations.
    integer :: compare_amps_period
    logical :: tDipoles !Do we want to calculate the dipole moments
    logical :: tHistExcitToFrom

    logical :: log_cont_time_survivals, tNoWarnIC0Bloom, tDumpHamilBinary, &
    logical :: tFCIMCStats2

    ! optional: have a specified output interval
    integer :: StepsPrint
    ! flag to indicate whether output and shift update cycle shall be coupled
    logical :: tCoupleCycleOutput = .true.

    !If we want to force the Cauchy--Schwarz inequality (e.g. if we know the 1RDM is undersampled)
    logical :: tForceCauchySchwarz
    ! If we'd like to rotate the NOs again so as to obtain broken symmetry NOs
    logical :: tBrokenSymNOs, tBreakSymNOs
    real(dp) :: occ_numb_diff
    integer :: rottwo, rotthree, rotfour, local_cutoff
    integer, allocatable :: RotNOs(:)
    integer(TagIntType) :: tagRotNOs

    ! If not true then don't output data tables to FCIMCStats, INITIATORStats or standard output.
    logical :: tPrintDataTables

    ! Should we output the load-balanced distribution?
    logical :: tOutputLoadDistribution

    logical :: tHDF5PopsRead, tHDF5PopsWrite

    ! output umat also in the case of the momentum space hubbard
    logical :: t_umat_output = .false.
    ! Avoid writing a determinant to HDF5-popsfiles when its population
    ! is below or equal iHDF5PopsMin and its excitation is above iHDF5PopsMinEx
    logical :: tReduceHDF5Pops
    real(dp) :: HDF5PopsMin
    integer :: iHDF5PopsMinEx

    ! Whether to write another HDF5 popsfile with dets restricted to a maximum
    ! exitation level
    logical :: tHDF5TruncPopsWrite
    ! The maximum excitation level of dets writen to truncated HDF5 popsfile
    integer :: iHDF5TruncPopsEx
    ! Number of iterations for the periodic writing of truncated popsfiles
    integer :: iHDF5TruncPopsIter

    ! Whether to calculate and print the projected energy of
    ! popsfile wavefunction - instantaneous and accumulated (if available)
    logical :: tPopsProjE

    ! Whether to accumulate the population of determinants and write them
    ! to the popsfile
    logical :: tAccumPops
    logical :: tAccumPopsActive

    ! When to start accumlating the population
    integer :: iAccumPopsIter

    ! Maximum excitation level of empty dets to keep during accumlation
    integer :: iAccumPopsMaxEx

    ! Number of iterations the empty dets are kept during accumlation
    integer :: iAccumPopsExpireIters

    ! How full should be the CurrentDets before starting to remove accumulated
    ! empty dets
    real(dp) :: AccumPopsExpirePercent

    ! How many iterations have been accumulated sofar
    integer :: iAccumPopsCounter

    logical :: tOldRDMs = .false.

    logical :: tTransitionRDMs = .false.

    ! If true, then read in 2-RDM popsfiles and then output 1-RDMs calculated
    ! directly from these.
    logical :: tPrint1RDMsFrom2RDMPops = .false.
    ! If true, then read in spinfree 2-RDM files and then output 1-RDMs
    ! calculated directly from these.
    logical :: tPrint1RDMsFromSpinfree = .false.

    ! Whether we are calculating the estimates of properties
    logical ::  tCalcPropEst
    integer :: iNumPropToEst
    ! The name of the integral file for each of the property to be estimated
    character(100), allocatable :: EstPropFile(:)

    ! double occupancy measurements:
    ! like rdms, as it is a bit similar, access the double occupancy
    ! measurement in the logging section!
    logical :: t_calc_double_occ = .false.
    ! also use a optional input parameter to start averaging the
    ! double occupancy only after a certain number of steps after the
    ! shift changes
    integer :: equi_iter_double_occ = 0
    logical :: t_calc_double_occ_av = .false.

    ! [Werner Dobrautz 4.4.2017]
    ! changes belonging to the histogram tau-search
    ! for now always print out the histograms at the end, maybe change that
    ! behavior in the future
    logical :: t_print_frq_histograms = .true.

    ! up to which exLvl we track the number of initiators per exLvl
    integer :: maxInitExLvlWrite
    integer, allocatable :: initsPerExLvl(:), allInitsPerExLvl(:)

    ! if this is true, force moving fcimcstats and initiatorstats files, and accumulate stats in new files
    logical :: t_no_append_stats = .false.

    ! for giovanni introduce a new keyword to print out the spin-resolved
    ! 2-rdms, especially for systems with ms /= 0
    logical :: t_spin_resolved_rdms = .false.

    ! Alis idea to histogram bad p(a|ij) with the triplet (aij)
    logical :: t_log_ija = .false.
    ! i need bins of (nbasis,nbasis,nbasis) size (although i guess spatial
    ! orbitals would be enough)
    ! store more information for these.. but how do i MPI communicate that?
    ! not now!
    ! do it seperately for singles and parallel and opposite spin excitations
    ! and also store the number of symmetry allowed orbitals! just to check
    integer, allocatable :: ija_bins_sing(:), all_ija_bins_sing(:), &
                            ija_bins_para(:, :, :), all_ija_bins(:, :, :), &
                            ija_bins_anti(:, :, :), &
                            ija_orbs_sing(:), all_ija_orbs_sing(:), &
                            ija_orbs_para(:, :, :), all_ija_orbs(:, :, :), &
                            ija_orbs_anti(:, :, :)

    ! also use a use defined threshold
    real(dp) :: ija_thresh = 1.0e-7_dp

    ! ci-coefficients collection
    logical :: t_store_ci_coeff = .false.
    logical :: t_start_ci_coeff = .true.
    integer :: n_iter_ci_coeff = 1000
    integer :: n_store_ci_level = 2

    ! for the output of the references in the adi-mode
    logical :: tWriteRefs
    character(255) :: ref_filename
    ! for the histogramming of the acceptance rates used in the adaptive shift mode
    logical :: tFValEnergyHist, tFValPopHist
    integer :: FvalEnergyHist_EnergyBins, FvalEnergyHist_FValBins
    integer :: FvalPopHist_PopBins, FvalPopHist_FValBins

    ! spatial resolved double occupancy and spin difference measurements
    logical :: t_spin_measurements = .false.

    logical :: t_print_core_info = .false.
    logical :: t_print_core_hamil = .false.
    logical :: t_print_core_vec = .false.

    ! for the histogramming of the acceptance rates used in the adaptive shift mode
    logical :: t_hist_fvals
    integer :: enGrid, arGrid

    ! histogram the matrix elements of the six-index operator
    logical :: tHistLMat

    ! output RDMs also in Molcas format in the GUGA RDMs implementation
    logical :: t_print_molcas_rdms = .false.

    logical :: t_measure_local_spin = .false.

    logical :: t_full_core_rdms = .false.

! The user knows that RDMs are biased for single replica runs
    logical :: tUserKnowsBiasedRDMS = .false.

    logical :: t_print_hdf5_rdms = .false.

end module LoggingData