CalcData Module


Uses


Contents

Variables

TSTAR TTROT TGrowInitGraph TNEWEXCITATIONS TVARCALC TBIN TVVDISALLOW TMCDIRECTSUM TMPTHEORY TMODMPTHEORY TUPOWER tMP2Standalone EXCITFUNCS TNPDERIV TMONTE TMCDET TBETAP CALCP_SUB2VSTAR CALCP_LOGWEIGHT TENPT TLADDER TMC TREADRHO TRHOIJ TBiasing TMoveDets TBEGRAPH STARPROD TDIAGNODES TSTARSTARS TGraphMorph TInitStar TNoSameExcit TLanczos TStarTrips tFCIDavidson TMaxExcit TOneExcitConn TSinglesExcitSpace TFullDiag THDiag TMCStar TReadPops TBinCancel TFCIMC TMCDets tDirectAnnihil tDetermProj tFTLM tSpecLanc tExactSpec tExactDiagAllSym tDetermProjApproxHamil TFullUnbias TNoAnnihil tStartMP1 TRhoElems TReturnPathMC TSignShift THFRetBias TProjEMP2 TFixParticleSign TStartSinglePart TRegenExcitgens TUnbiasPGeninProjE tCheckHighestPopOnce tCheckHighestPop tRestartHighPop tChangeProjEDet tRotoAnnihil tSpawnAsDet tTruncCAS tTruncInitiator tAddtoInitiator tInitCoherentRule tGlobalInitFlag t_core_inits tEN2 tEN2Init tEN2Truncated tEN2Started tEN2Rigorous tSeniorInitiators tWalkContGrow tAnnihilatebyRange tReadPopsRestart tReadPopsChangeRef tInstGrowthRate tL2GrowRate tAllRealCoeff tUseRealCoeffs tRealSpawnCutoff tRealCoeffByExcitLevel RealCoeffExcitThresh RealSpawnCutoff OccupiedThresh tRPA_QBA tStartCAS tShiftonHFPop tInitializeCSF S2Init tFixedN0 tTrialShift tSkipRef tFixTrial N0_Target TrialTarget tAdaptiveShift tCoreAdaptiveShift tLinearAdaptiveShift LAS_Sigma LAS_F1 LAS_F2 tAutoAdaptiveShift AAS_Thresh AAS_Expo AAS_Cut tAAS_MatEle tAAS_MatEle2 tAAS_MatEle3 tAAS_MatEle4 AAS_DenCut AAS_Const tAS_Offset ShiftOffset tAS_TrialOffset tOutputInitsRDM tNonInitsForRDMs tNonVariationalRDMs tInitsRDMRef tInitsRDM tSpatialOnlyHash pgen_unit_test_spec tStoredDets tTruncNOpen trunc_nopen_max t_trunc_nopen_diff trunc_nopen_diff tMaxBloom NWHTAY NPATHS NoMoveDets NoMCExcits NShiftEquilSteps NDETWORK I_HMAX I_VMAX G_VMC_SEED HApp iFullSpaceIter user_input_seed IMCSTEPS IEQSTEPS MDK Iters NDets iDetGroup CUR_VERT NHISTBOXES I_P LinePoints iMaxExcitLevel NMCyc StepsSft CLMax eq_cyc NEquilSteps iSampleRDMIters InitialPart InitialPartVec OccCASorbs VirtCASorbs iAnnInterval iPopsFileNoRead iPopsFileNoWrite iRestartWalkNum iWeightPopRead HFPopThresh InitWalkers maxnoathf InitiatorWalkNo ErrThresh tScaleBlooms max_allowed_spawn SeniorityAge AvMCExcits tDynamicAvMCEx iReadWalkersRoot g_MultiWeight G_VMC_PI G_VMC_FAC BETAEQ G_VMC_EXCITWEIGHT G_VMC_EXCITWEIGHTS BETAP RHOEPSILON DBETA STARCONV GraphBias user_input_SftDamp GrowGraphsExpo SftDamp SftDamp2 ScaleWalkers PRet FracLargerDet pop_change_min MemoryFacPart MemoryFacSpawn SinglesBias StepsSftImag MemoryFacInit DiagSft hdf5_diagsft GraphEpsilon PGenEpsilon InputTargetGrowRate InputTargetGrowRateWalk TargetGrowRate TargetGrowRateWalk iExitWalkers t_lanczos_init t_lanczos_store_vecs t_lanczos_orthogonalise t_force_lanczos lanczos_max_restarts lanczos_max_vecs lanczos_energy_precision lanczos_ritz_overlap_precision MCDet tagMCDet RHOEPS tUseProcsAsNodes iLogicalNodeSize tJumpShift tPopsJumpShift tDavidson tUniqueHFNode tSemiStochastic tDynamicCoreSpace tStaticCore tIntervalSet coreSpaceUpdateCycle semistochStartIter ss_space_in t_fast_pops_core tSparseCoreHamil semistoch_shift_iter tDetermHFSpawning tTrialWavefunction ntrial_ex_calc t_choose_trial_state trial_excit_choice trial_space_in tStartTrialLater trial_shift_iter tDynamicTrial trialSpaceUpdateCycle qmc_trial_wf tInitiatorSpace i_space_in tPureInitiatorSpace tAllConnsPureInit allowedSpawnSign tSimpleInit tKP_FCIQMC tLetInitialPopDie tWritePopsNorm pops_norm pops_norm_unit tOrthogonaliseReplicas tReplicaSingleDetStart tOrthogonaliseSymmetric orthogonalise_iter t_test_overlap overlap_eps n_stop_ortho init_trial_in tTrialInit use_spawn_hash_table tMultipleInitialRefs initial_refs tMultipleInitialStates initial_states trial_est_reorder trial_init_reorder tPrintReplicaOverlaps s_global_start tContTimeFCIMC tContTimeFull cont_time_max_overspawn tPairedReplicas tReplicaEstimates tSetInitFlagsBeforeDeath tPositiveHFSign tMultiRefShift calc_seq_no tPopsAlias aliasStem t_consider_par_bias t_test_order t_mix_ratios mix_ratio t_truncate_spawns t_truncate_unocc t_truncate_multi t_prone_walkers t_activate_decay n_truncate_spawns tLogAverageSpawns tActivateLAS spawnSgnThresh minInitSpawns t_matele_cutoff matele_cutoff t_back_spawn t_back_spawn_option t_back_spawn_occ_virt back_spawn_delay t_back_spawn_flex t_back_spawn_flex_option occ_virt_level tSpinProject tPreCond tDeathBeforeComms pSinglesIn pDoublesIn pTriplesIn pParallelIn tSetInitialRunRef tForceFullPops t_trunc_guga_pgen t_trunc_guga_matel trunc_guga_pgen trunc_guga_matel t_trunc_guga_pgen_noninits t_guga_back_spawn t_guga_back_spawn_trunc n_guga_back_spawn_lvl tLogGreensfunction tMoveGlobalDetData tAllowSpawnEmpty tTargetShiftdamp tCalcWithField nFields_it FieldStrength_it FieldFiles_it

Derived Types


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 :: 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
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 :: 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_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 :: tCalcWithField
integer, public :: nFields_it
real(kind=dp), public, allocatable :: FieldStrength_it(:)
character(len=100), public, allocatable :: FieldFiles_it(:)

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