subroutine SetCalcDefaults()
use FciMCData, only: hash_shift
! Set defaults for Calc data items.
! Values for old parameters.
! These have no input options to change the defaults, but are used in
! the code.
InputTargetGrowRateWalk = 500000
InputTargetGrowRate = 0.0_dp
InitialPart = 1.0_dp
B2L = 1.0e-13_dp
TMC = .false.
NHISTBOXES = 0
TREADRHO = .false.
TRHOIJ = .false.
TBEGRAPH = .false.
if(Nov11) then
tInstGrowthRate = .true.
else
tInstGrowthRate = .false.
end if
! Calc defaults
iSampleRDMIters = -1
tStartCoreGroundState = .true.
t_core_inits = .true.
HashLengthFrac = 0.7_dp
nWalkerHashes = 0
tTrialHash = .true.
tIncCancelledInitEnergy = .false.
iExitWalkers = -1
FracLargerDet = 1.2_dp
iReadWalkersRoot = 0
tShiftonHFPop = .false.
MaxWalkerBloom = 2
t_lanczos_init = .false.
t_lanczos_store_vecs = .true.
t_lanczos_orthogonalise = .false.
t_force_lanczos = .false.
lanczos_max_restarts = 10
lanczos_max_vecs = 40
lanczos_energy_precision = 8
lanczos_ritz_overlap_precision = 4
tTimeExit = .false.
MaxTimeExit = 0.0_dp
tMaxBloom = .false.
iRestartWalkNum = 0
iWeightPopRead = 0.0_dp
tCheckHighestPop = .true.
tChangeProjEDet = .true.
StepsSftImag = 0.0_dp
TauFactor = 0.0_dp
tStartMP1 = .false.
tStartCAS = .false.
iAnnInterval = 1
tTruncCAS = .false.
iFullSpaceIter = 0
iDetGroup = 2
tFindDets = .false.
SinglesBias = 1.0_dp
tSpawnAsDet = .false.
tDirectAnnihil = .true.
tRotoAnnihil = .false.
OccCASorbs = 0
VirtCASorbs = 0
TUnbiasPGeninProjE = .false.
TRegenExcitgens = .false.
MemoryFacPart = 10.0_dp
MemoryFacSpawn = 3.0_dp
MemoryFacInit = 0.3_dp
TStartSinglePart = .true.
TFixParticleSign = .false.
TProjEMP2 = .false.
THFRetBias = .false.
TSignShift = .false.
tFixedN0 = .false.
tSkipRef(:) = .false.
tTrialShift = .false.
tFixTrial(:) = .false.
TrialTarget = 0.0
tAdaptiveShift = .false.
tCoreAdaptiveShift = .false.
tLinearAdaptiveShift = .false.
LAS_Sigma = 1.0
LAS_F1 = 0.0
LAS_F2 = 1.0
tAutoAdaptiveShift = .false.
AAS_Thresh = 10
AAS_Expo = 1
AAS_Cut = -1 !If the user does not specify a value, this will be set to 1.0/HFConn later
tAAS_MatEle = .false.
tAAS_MatEle2 = .false.
tAAS_MatEle3 = .false.
tAAS_MatEle4 = .false.
AAS_DenCut = 0.5
AAS_Const = 0.0
tAS_TrialOffset = .false.
tAS_Offset = .false.
ShiftOffset = 0.0_dp
tInitsRDMRef = .false.
tInitsRDM = .false.
tApplyLC = .true.
NEquilSteps = 0
NShiftEquilSteps = 1000
TRhoElems = .false.
TReturnPathMC = .false.
CLMax = NEl
PRet = 1.0_dp
TNoAnnihil = .false.
TFullUnbias = .false.
TFCIMC = .false.
tRPA_QBA = .false.
TMCDets = .false.
TBinCancel = .false.
ScaleWalkers = 1.0_dp
TReadPops = .false.
iPopsFileNoRead = 0
iPopsFileNoWrite = 0
tWalkContGrow = .false.
StepsSft = 10
SftDamp = 0.1_dp
call assign_value_to_tau(0.0_dp, 'Default value initialization.')
InitWalkers = 3000.0_dp
NMCyc = -1
eq_cyc = -1
HApp = 1
TMCStar = .false.
THDiag = .false.
GrowGraphsExpo = 2.0_dp
TGrowInitGraph = .false.
AvMCExcits = 1.0_dp
tDynamiCAvMCEx = .false.
TMaxExcit = .false.
TFullDiag = .false.
TSinglesExcitSpace = .false.
TOneExcitConn = .false.
TStarTrips = .false.
tFCIDavidson = .false.
TLanczos = .false.
tDavidson = .false.
TNoSameExcit = .false.
TInitStar = .false.
NoMoveDets = 1
TMoveDets = .false.
GraphBias = 0.99_dp
TBiasing = .false.
NDets = 400
Iters = 10
TGraphMorph = .false.
LinePoints = 10
TSTARSTARS = .false.
TDIAGNODES = .false.
STARPROD = .false.
TCALCHMAT = .false.
TStar = .false.
TENERGY = .false.
NEVAL = 0
TREAD = .false.
NBLK = 4
NKRY = 8
TBLOCK = .false.
ICILEVEL = 0
TNEWEXCITATIONS = .FALSE.
NWHTAY(:, :) = 0
NCYCLE = 200
IOBS = 16
JOBS = 16
KOBS = 16
NDETWORK = 50000
I_HMAX = 0
I_VMAX = 0
g_MultiWeight(:) = 0.0_dp
tCalcWithField = .false.
!This is whether to calculate the expected variance for a MC run when doing full sum (seperate denominator and numerator at present
TVARCALC(:) = .false.
TBIN = .false.
TVVDISALLOW = .false.
tMCDirectSum = .FALSE.
TMPTHEORY = .FALSE.
tMP2Standalone = .FALSE.
TMODMPTHEORY = .FALSE.
G_VMC_PI = 0.95_dp
! Default the seed to some essentially random number (time of day)
G_VMC_SEED = int(MPI_WTIME())
G_VMC_FAC = 16.0_dp
TUPOWER = .false.
G_VMC_EXCITWEIGHT(:) = 0.0_dp
G_VMC_EXCITWEIGHTS(:, :) = 0.0_dp
EXCITFUNCS(:) = .false.
EXCITFUNCS(10) = .true.
NPaths = 1
iActiveBasis = 0
nActiveSpace(:) = 0
TNPDERIV = .false.
TMONTE = .false.
IMCSTEPS = 0
IEQSTEPS = 0
BETAEQ = 0.0_dp
TMCDET = .false.
MDK(:) = 0
DETINV = 0
TSPECDET = .false.
TTROT = .true.
BETA = 1000.0_dp
BETAP = 1.0e-4_dp
TBETAP = .false.
RHOEPSILON = 1.0e-6_dp
DBETA = -1.0_dp
GraphEpsilon = 0.0_dp
PGenEpsilon = 0.0_dp
StarConv = 1.0e-3_dp
calcp_sub2vstar = .false.
calcp_logweight = .false.
TENPT = .false.
TLADDER = .false.
tDefineDet = .false.
tTruncInitiator = .false.
tAddtoInitiator = .false.
tActivateLAS = .false.
tLogAverageSpawns = .false.
spawnSgnThresh = 3.0_dp
minInitSpawns = 20
tGlobalInitFlag = .false.
tInitCoherentRule = .true.
InitiatorWalkNo = 3.0_dp
ErrThresh = 0.3
tSeniorInitiators = .false.
SeniorityAge = 1.0_dp
MaxNoatHF = 0.0_dp
HFPopThresh = 0
tSpatialOnlyHash = .false.
tStoredDets = .false.
tNeedsVirts = .true.! Set if we need virtual orbitals (usually set). Will be unset
!(by Calc readinput) if I_VMAX=1 and TENERGY is false
tZeroRef = .false.
tReadPopsChangeRef = .false.
tReadPopsRestart = .false.
iLogicalNodeSize = 0 !Meaning use the physical node size
tAllRealCoeff = .false.
tUseRealCoeffs = .false.
tRealCoeffByExcitLevel = .false.
RealCoeffExcitThresh = 2
tRealSpawnCutoff = .true.
RealSpawnCutoff = 0.95_dp
OccupiedThresh = 1.0_dp
tJumpShift = .true.
!Feb 08 default set.
IF(Feb08) THEN
RhoEpsilon = 1.0e-8_dp
end if
tUseProcsAsNodes = .false.
! Truncation based on number of unpaired electrons
tTruncNOpen = .false.
! trunaction for spawns/based on spawns
t_truncate_unocc = .false.
t_prone_walkers = .false.
t_activate_decay = .false.
hash_shift = 0
tUniqueHFNode = .false.
! Semi-stochastic and trial wavefunction options.
tSemiStochastic = .false.
t_fast_pops_core = .true.
t_global_core_space = .true.
tDynamicCoreSpace = .false.
tIntervalSet = .false.
tStaticCore = .true.
coreSpaceUpdateCycle = 400
semistoch_shift_iter = 0
tTrialWavefunction = .false.
tDynamicTrial = .false.
trialSpaceUpdateCycle = 400
tKP_FCIQMC = .false.
tLetInitialPopDie = .false.
tWritePopsNorm = .false.
pops_norm_unit = 0
n_init_vecs_ftlm = 20
n_lanc_vecs_ftlm = 20
nbeta_ftlm = 100
delta_beta_ftlm = 0.1_dp
n_lanc_vecs_sl = 20
nomega_spectral = 100
tIWSpec = .false.
delta_omega_spectral = 0.01_dp
min_omega_spectral = 0.0_dp
spectral_broadening = 0.05_dp
spectral_ground_energy = 0.0_dp
tIncludeGroundSpectral = .false.
alloc_popsfile_dets = .false.
tDetermHFSpawning = .true.
tOverlapPert = .false.
if(t_mixed_hubbard .or. t_olle_hubbard) then
pParallel = 0.0_dp
else
pParallel = 0.5_dp
end if
pop_change_min = 50
tOrthogonaliseReplicas = .false.
tOrthogonaliseSymmetric = .false.
orthogonalise_iter = 0
tReplicaSingleDetStart = .false.
tSignedRepAv = .false.
use_spawn_hash_table = .false.
! Continuous time FCIQMC control
tContTimeFCIMC = .false.
tContTimeFull = .false.
cont_time_max_overspawn = 4.0
tLoadBalanceBlocks = .true.
loadBalanceInterval = 0
tPopsJumpShift = .false.
calc_seq_no = 1
! Superinitiator flags and thresholds
tAllDoubsInitiators = .false.
tDelayAllDoubsInits = .false.
allDoubsInitsDelay = 0
tSetDelayAllDoubsInits = .false.
! By default, we have one reference for the purpose of all-doubs-initiators
nRefs = 1
maxNRefs = 1
targetRefPop = 1000
targetRefPopTol = 80
tVariableNref = .false.
tSingleSteps = .true.
tReadRefs = .false.
tDelayGetRefs = .false.
tSuppressSIOutput = .true.
NoTypeN = InitiatorWalkNo
tStrictCoherentDoubles = .false.
tWeakCoherentDoubles = .true.
tAvCoherentDoubles = .true.
coherenceThreshold = 0.5
SIThreshold = 0.95
SIUpdateInterval = 100
tAdiActive = .false.
minSIConnect = 1
tForceFullPops = .false.
! Walker scaling with energy
! do not use scaled walkers
tEScaleWalkers = .false.
tLogNumSpawns = .false.
sFAlpha = 1.0_dp
sFBeta = 1.0_dp
sFTag = 0
! shift scaling with local population
tAllAdaptiveShift = .false.
! First calculations indicate that this is a reasonable value
cAllAdaptiveShift = 2
! Epstein-Nesbet second-order correction logicals.
tEN2 = .false.
tEN2Init = .false.
tEN2Truncated = .false.
tEN2Started = .false.
tEN2Rigorous = .false.
tTrialInit = .false.
tPreCond = .false.
tReplicaEstimates = .false.
tDeathBeforeComms = .false.
tSetInitFlagsBeforeDeath = .false.
tSetInitialRunRef = .true.
tInitiatorSpace = .false.
tPureInitiatorSpace = .false.
tSimpleInit = .false.
tAllConnsPureInit = .false.
allowedSpawnSign = 0
tDetermProjApproxHamil = .false.
! Giovannis option for RDMs without non-initiators
tNonInitsForRDMs = .true.
tOutputInitsRDM = .false.
tNonVariationalRDMs = .false.
tMoveGlobalDetData = .false.
tAllowSpawnEmpty = .false.
! scaling of spawns
tScaleBlooms = .false.
max_allowed_spawn = MaxWalkerBloom
end subroutine SetCalcDefaults