LoggingData Module


Uses


Contents

Variables

iDiagSubspaceIter tDiagWalkerSubspace ILOGGING ILOGGINGDef iGlobalTimerLevel nPrintTimer G_VMC_LOGCOUNT HFLOGLEVEL iWritePopsEvery StartPrintOrbOcc PreVarLogging WavevectorPrint NoHistBins HistInitPopsIter MaxHistE OffDiagMax OffDiagBinRange PopsfileTimer TDistrib TPopsFile TCalcWavevector TDetPops tROFciDump tROHistOffDiag tROHistDoubExc tROHistOnePartOrbEn tPrintPopsDefault TZeroProjE TWriteDetE TAutoCorr tBinPops tIncrementPops tROHistogramAll tROHistER tROHistSingExc tRoHistOneElInts tROHistVirtCoulomb tPrintInts tHistEnergies tTruncRODump tRDMonFly tDiagRDM tDo_Not_Calc_2RDM_est tPrintFCIMCPsi tCalcFCIMCPsi tPrintSpinCoupHEl tIterStartBlock tHFPopStartBlock tInitShiftBlocking tTruncDumpbyVal tPrintRODump tno_RDMs_to_read tReadRDMs tNoNewRDMContrib tWriteTransMat tPrintOrbOcc tHistInitPops tPrintOrbOccInit tWriteMultRDMs twrite_normalised_RDMs tWriteSpinFreeRDM twrite_RDMs_to_read tNoNOTransform tPrint1RDM tPrintInitiators NoACDets iPopsPartEvery iWriteHistEvery NHistEquilSteps IterRDMonFly RDMExcitLevel RDMEnergyIter IterWriteRDMs FCIMCDebug tExplicitAllRDM tChangeVarsRDM tPopAutoAdaptiveShift tPopScaleBlooms tPopAccumPops PopAccumPopsCounter tSaveBlocking iWriteBlockingEvery IterStartBlocking HFPopStartBlocking NoDumpTruncs OrbOccsTag HistInitPopsTag AllHistInitPopsTag NoTruncOrbsTag TruncEvaluesTag NoTruncOrbs HistInitPops AllHistInitPops TruncEvalues OrbOccs DoubsUEG DoubsUEGLookup DoubsUEGStore tBlockEveryIteration tLogDets tLogComplexPops tLogEXLEVELStats tMCOutput tDumpForcesInfo tPrintLagrangian ThreshOccRDM tFullHFAv tThreshOccRDMDiag tRDMInstEnergy tCalcInstantS2 tCalcInstSCpts tCalcInstantS2Init instant_s2_multiplier instant_s2_multiplier_init iHighPopWrite t_force_replica_output tJustBlocking iBlockEquilShift iBlockEquilProjE tDiagAllSpaceEver tCalcVariationalEnergy tSplitPops binarypops_min_weight tWriteCore tWriteTrial tWriteCoreEnd write_end_core_size tCompareTrialAmps compare_amps_period tDipoles tHistExcitToFrom log_cont_time_survivals tNoWarnIC0Bloom tDumpHamilBinary tDumpHamilOverlap tFCIMCStats2 StepsPrint tCoupleCycleOutput tForceCauchySchwarz tBrokenSymNOs tBreakSymNOs occ_numb_diff rottwo rotthree rotfour local_cutoff RotNOs tagRotNOs tPrintDataTables tOutputLoadDistribution tHDF5PopsRead tHDF5PopsWrite t_umat_output tReduceHDF5Pops HDF5PopsMin iHDF5PopsMinEx tHDF5TruncPopsWrite iHDF5TruncPopsEx iHDF5TruncPopsIter tPopsProjE tAccumPops tAccumPopsActive iAccumPopsIter iAccumPopsMaxEx iAccumPopsExpireIters AccumPopsExpirePercent iAccumPopsCounter tOldRDMs tTransitionRDMs tPrint1RDMsFrom2RDMPops tPrint1RDMsFromSpinfree tCalcPropEst iNumPropToEst EstPropFile t_calc_double_occ equi_iter_double_occ t_calc_double_occ_av t_print_frq_histograms maxInitExLvlWrite initsPerExLvl allInitsPerExLvl t_no_append_stats t_spin_resolved_rdms t_log_ija 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 ija_thresh t_store_ci_coeff t_start_ci_coeff n_iter_ci_coeff n_store_ci_level tWriteRefs ref_filename tFValEnergyHist tFValPopHist FvalEnergyHist_EnergyBins FvalEnergyHist_FValBins FvalPopHist_PopBins FvalPopHist_FValBins t_spin_measurements t_print_core_info t_print_core_hamil t_print_core_vec t_hist_fvals enGrid arGrid tHistLMat t_print_molcas_rdms t_measure_local_spin t_full_core_rdms tUserKnowsBiasedRDMS t_print_hdf5_rdms

Variables

Type Visibility Attributes Name Initial
integer, public :: iDiagSubspaceIter
logical, public :: tDiagWalkerSubspace
integer, public :: ILOGGING
integer, public :: ILOGGINGDef
integer, public :: iGlobalTimerLevel = 40
integer, public :: nPrintTimer
integer, public :: G_VMC_LOGCOUNT
integer, public :: HFLOGLEVEL
integer, public :: iWritePopsEvery
integer, public :: StartPrintOrbOcc
integer, public :: PreVarLogging
integer, public :: WavevectorPrint
integer, public :: NoHistBins
integer, public :: HistInitPopsIter
real(kind=dp), public :: MaxHistE
real(kind=dp), public :: OffDiagMax
real(kind=dp), public :: OffDiagBinRange
real(kind=dp), public :: PopsfileTimer
logical, public :: TDistrib
logical, public :: TPopsFile
logical, public :: TCalcWavevector
logical, public :: TDetPops
logical, public :: tROFciDump
logical, public :: tROHistOffDiag
logical, public :: tROHistDoubExc
logical, public :: tROHistOnePartOrbEn
logical, public :: tPrintPopsDefault
logical, public :: TZeroProjE
logical, public :: TWriteDetE
logical, public :: TAutoCorr
logical, public :: tBinPops
logical, public :: tIncrementPops
logical, public :: tROHistogramAll
logical, public :: tROHistER
logical, public :: tROHistSingExc
logical, public :: tRoHistOneElInts
logical, public :: tROHistVirtCoulomb
logical, public :: tPrintInts
logical, public :: tHistEnergies
logical, public :: tTruncRODump
logical, public :: tRDMonFly
logical, public :: tDiagRDM
logical, public :: tDo_Not_Calc_2RDM_est
logical, public :: tPrintFCIMCPsi
logical, public :: tCalcFCIMCPsi
logical, public :: tPrintSpinCoupHEl
logical, public :: tIterStartBlock
logical, public :: tHFPopStartBlock
logical, public :: tInitShiftBlocking
logical, public :: tTruncDumpbyVal
logical, public :: tPrintRODump
logical, public :: tno_RDMs_to_read
logical, public :: tReadRDMs
logical, public :: tNoNewRDMContrib
logical, public :: tWriteTransMat
logical, public :: tPrintOrbOcc
logical, public :: tHistInitPops
logical, public :: tPrintOrbOccInit
logical, public :: tWriteMultRDMs
logical, public :: twrite_normalised_RDMs
logical, public :: tWriteSpinFreeRDM
logical, public :: twrite_RDMs_to_read
logical, public :: tNoNOTransform
logical, public :: tPrint1RDM
logical, public :: tPrintInitiators
integer, public :: NoACDets(2:4)
integer, public :: iPopsPartEvery
integer, public :: iWriteHistEvery
integer, public :: NHistEquilSteps
integer, public :: IterRDMonFly
integer, public :: RDMExcitLevel
integer, public :: RDMEnergyIter
integer, public :: IterWriteRDMs
integer, public :: FCIMCDebug
logical, public :: tExplicitAllRDM
logical, public :: tChangeVarsRDM
logical, public :: tPopAutoAdaptiveShift
logical, public :: tPopScaleBlooms
logical, public :: tPopAccumPops
integer, public :: PopAccumPopsCounter
logical, public :: tSaveBlocking
integer, public :: iWriteBlockingEvery
integer, public :: IterStartBlocking
integer, public :: HFPopStartBlocking
integer, public :: NoDumpTruncs
integer(kind=TagIntType), public :: OrbOccsTag
integer(kind=TagIntType), public :: HistInitPopsTag
integer(kind=TagIntType), public :: AllHistInitPopsTag
integer(kind=TagIntType), public :: NoTruncOrbsTag
integer(kind=TagIntType), public :: TruncEvaluesTag
integer, public, ALLOCATABLE :: NoTruncOrbs(:)
integer, public, ALLOCATABLE :: HistInitPops(:,:)
integer, public, ALLOCATABLE :: AllHistInitPops(:,:)
real(kind=dp), public, ALLOCATABLE :: TruncEvalues(:)
real(kind=dp), public, ALLOCATABLE :: OrbOccs(:)
real(kind=dp), public, ALLOCATABLE :: DoubsUEG(:,:,:,:)
real(kind=dp), public, ALLOCATABLE :: DoubsUEGLookup(:)
logical, public, ALLOCATABLE :: DoubsUEGStore(:,:,:)
logical, public :: tBlockEveryIteration
logical, public :: tLogDets
logical, public :: tLogComplexPops
logical, public :: tLogEXLEVELStats
logical, public :: tMCOutput
logical, public :: tDumpForcesInfo
logical, public :: tPrintLagrangian
real(kind=dp), public :: ThreshOccRDM
logical, public :: tFullHFAv
logical, public :: tThreshOccRDMDiag
logical, public :: tRDMInstEnergy
logical, public :: tCalcInstantS2
logical, public :: tCalcInstSCpts
logical, public :: tCalcInstantS2Init
integer, public :: instant_s2_multiplier
integer, public :: instant_s2_multiplier_init
integer, public :: iHighPopWrite
logical, public :: t_force_replica_output = .false.
logical, public :: tJustBlocking
integer, public :: iBlockEquilShift
integer, public :: iBlockEquilProjE
logical, public :: tDiagAllSpaceEver
logical, public :: tCalcVariationalEnergy
logical, public :: tSplitPops
real(kind=dp), public :: binarypops_min_weight
logical, public :: tWriteCore
logical, public :: tWriteTrial
logical, public :: tWriteCoreEnd
integer, public :: write_end_core_size
logical, public :: tCompareTrialAmps
integer, public :: compare_amps_period
logical, public :: tDipoles
logical, public :: tHistExcitToFrom
logical, public :: log_cont_time_survivals
logical, public :: tNoWarnIC0Bloom
logical, public :: tDumpHamilBinary
logical, public :: tDumpHamilOverlap
logical, public :: tFCIMCStats2
integer, public :: StepsPrint
logical, public :: tCoupleCycleOutput = .true.
logical, public :: tForceCauchySchwarz
logical, public :: tBrokenSymNOs
logical, public :: tBreakSymNOs
real(kind=dp), public :: occ_numb_diff
integer, public :: rottwo
integer, public :: rotthree
integer, public :: rotfour
integer, public :: local_cutoff
integer, public, allocatable :: RotNOs(:)
integer(kind=TagIntType), public :: tagRotNOs
logical, public :: tPrintDataTables
logical, public :: tOutputLoadDistribution
logical, public :: tHDF5PopsRead
logical, public :: tHDF5PopsWrite
logical, public :: t_umat_output = .false.
logical, public :: tReduceHDF5Pops
real(kind=dp), public :: HDF5PopsMin
integer, public :: iHDF5PopsMinEx
logical, public :: tHDF5TruncPopsWrite
integer, public :: iHDF5TruncPopsEx
integer, public :: iHDF5TruncPopsIter
logical, public :: tPopsProjE
logical, public :: tAccumPops
logical, public :: tAccumPopsActive
integer, public :: iAccumPopsIter
integer, public :: iAccumPopsMaxEx
integer, public :: iAccumPopsExpireIters
real(kind=dp), public :: AccumPopsExpirePercent
integer, public :: iAccumPopsCounter
logical, public :: tOldRDMs = .false.
logical, public :: tTransitionRDMs = .false.
logical, public :: tPrint1RDMsFrom2RDMPops = .false.
logical, public :: tPrint1RDMsFromSpinfree = .false.
logical, public :: tCalcPropEst
integer, public :: iNumPropToEst
character(len=100), public, allocatable :: EstPropFile(:)
logical, public :: t_calc_double_occ = .false.
integer, public :: equi_iter_double_occ = 0
logical, public :: t_calc_double_occ_av = .false.
logical, public :: t_print_frq_histograms = .true.
integer, public :: maxInitExLvlWrite
integer, public, allocatable :: initsPerExLvl(:)
integer, public, allocatable :: allInitsPerExLvl(:)
logical, public :: t_no_append_stats = .false.
logical, public :: t_spin_resolved_rdms = .false.
logical, public :: t_log_ija = .false.
integer, public, allocatable :: ija_bins_sing(:)
integer, public, allocatable :: all_ija_bins_sing(:)
integer, public, allocatable :: ija_bins_para(:,:,:)
integer, public, allocatable :: all_ija_bins(:,:,:)
integer, public, allocatable :: ija_bins_anti(:,:,:)
integer, public, allocatable :: ija_orbs_sing(:)
integer, public, allocatable :: all_ija_orbs_sing(:)
integer, public, allocatable :: ija_orbs_para(:,:,:)
integer, public, allocatable :: all_ija_orbs(:,:,:)
integer, public, allocatable :: ija_orbs_anti(:,:,:)
real(kind=dp), public :: ija_thresh = 1.0e-7_dp
logical, public :: t_store_ci_coeff = .false.
logical, public :: t_start_ci_coeff = .true.
integer, public :: n_iter_ci_coeff = 1000
integer, public :: n_store_ci_level = 2
logical, public :: tWriteRefs
character(len=255), public :: ref_filename
logical, public :: tFValEnergyHist
logical, public :: tFValPopHist
integer, public :: FvalEnergyHist_EnergyBins
integer, public :: FvalEnergyHist_FValBins
integer, public :: FvalPopHist_PopBins
integer, public :: FvalPopHist_FValBins
logical, public :: t_spin_measurements = .false.
logical, public :: t_print_core_info = .false.
logical, public :: t_print_core_hamil = .false.
logical, public :: t_print_core_vec = .false.
logical, public :: t_hist_fvals
integer, public :: enGrid
integer, public :: arGrid
logical, public :: tHistLMat
logical, public :: t_print_molcas_rdms = .false.
logical, public :: t_measure_local_spin = .false.
logical, public :: t_full_core_rdms = .false.
logical, public :: tUserKnowsBiasedRDMS = .false.
logical, public :: t_print_hdf5_rdms = .false.