subroutine checkinput() ! Check that the specified runtime options are consistent and valid use SystemData, only: nel, tUseBrillouin, beta, tFixLz, & tFindCINatOrbs, tNoRenormRandExcits, LMS, & tUHF, tGenHelWeighted, tHPHF, & tGen_4ind_weighted, tGen_4ind_reverse, & tMultiReplicas, tGen_4ind_part_exact, & tGUGA, tgen_guga_weighted, & tGen_4ind_lin_exact, tGen_4ind_2, & tComplexOrbs_RealInts, tLatticeGens, & t_heisenberg_model, t_new_real_space_hubbard, & PartialNodeGamma, tFixedNode use CalcData, only: I_VMAX, NPATHS, G_VMC_EXCITWEIGHT, & G_VMC_EXCITWEIGHTS, EXCITFUNCS, TMCDIRECTSUM, & TDIAGNODES, TSTARSTARS, TBiasing, TMoveDets, & TNoSameExcit, TInitStar, tMP2Standalone, & MemoryFacPart, & tSemiStochastic, semistoch_shift_iter, ss_space_in, & tSpatialOnlyHash, InitWalkers, tUniqueHFNode, & tCheckHighestPop, & tKP_FCIQMC, tReplicaEstimates, & tRealCoeffByExcitLevel, & tAllRealCoeff, tUseRealCoeffs, tChangeProjEDet, & tOrthogonaliseReplicas, tReadPops, tStartMP1, & tStartCAS, tUniqueHFNode, tContTimeFCIMC, & tContTimeFull, tFCIMC, tPreCond, tOrthogonaliseReplicas, & tMultipleInitialStates, pgen_unit_test_spec, & user_input_seed, tTargetShiftdamp, tFixedN0, t_core_inits, & tWalkContGrow, tAFTruncBracket, tTruncateHubbard, & tExlevelAFCriterion, tGutzwillerGuide, & tGutzwillerHubbardAF, tTruncHubbAllClose use real_time_data, only: tInfInit use Calc, only : RDMsamplingiters_in_inp Use Determinants, only: SpecDet, tagSpecDet, tDefinedet, DefDet use IntegralsData, only: nFrozen, tDiscoNodes, tQuadValMax, & tQuadVecMax, tCalcExcitStar, tJustQuads, & tNoDoubs use IntegralsData, only: tDiagStarStars, tExcitStarsRootChange, & tRmRootExcitStarsRootChange, tLinRootChange use LoggingData, only: iLogging, tCalcFCIMCPsi, tRDMOnFly, & tCalcInstantS2, tDiagAllSpaceEver, & tCalcVariationalEnergy, tCalcInstantS2Init, & tPopsFile, tRDMOnFly, tExplicitAllRDM, & tHDF5PopsRead, tHDF5PopsWrite, tCalcFcimcPsi, & tHistEnergies, tPrintOrbOcc, tUserKnowsBiasedRDMS use Logging, only: calcrdmonfly_in_inp, RDMlinspace_in_inp use real_time_data, only: t_real_time_fciqmc use DetCalc, only: tEnergy, tCalcHMat, tFindDets, tCompressDets use load_balance_calcnodes, only: tLoadBalanceBlocks use constants use global_utilities use FciMCData, only: nWalkerHashes, HashLengthFrac, InputDiagSft, t_global_core_space use hist_data, only: tHistSpawn use Parallel_neci, only: nNodes, nProcessors use UMatCache, only: tDeferred_Umat2d use gasci, only: GAS_specification, GAS_exc_gen, possible_GAS_exc_gen, tGAS, tSD_GAS, tGUGA_GAS use guga_base_class, only: GUGA_exc_generator_vals, GUGA_selected_exc_generator use guga_init, only: checkInputGUGA implicit none integer :: vv, kk, cc, ierr real(dp) :: InputDiagSftSingle logical :: check character(*), parameter :: t_r = 'checkinput', this_routine = t_r if (tDiagAllSpaceEver .and. .not. tHistSpawn) then call stop_all(t_r, "DIAGALLSPACEEVER requires HISTSPAWN option") end if if (tCalcVariationalEnergy .and. .not. tHistSpawn) then call stop_all(t_r, "CALCVARIATIONALENERGY requires HISTSPAWN option") end if if (tCalcVariationalEnergy .and. .not. tEnergy) then call stop_all(t_r, "CALCVARIATIONALENERGY requires initial FCI calculation") end if nWalkerHashes = nint(HashLengthFrac * InitWalkers) ! ================ GUGA implementation =============================== ! design convention to store as many guga related functionality in ! guga_*.F90 files and just call the routines in the main level modules ! checkInputGUGA() is found in guga_init.F90 if (tGUGA) call checkInputGUGA() ! Turn on histogramming of fcimc wavefunction in order to find density ! matrix, or the orbital occupations if (tFindCINatOrbs) tCalcFCIMCPsi = .true. ! Used in the FCIMC. We find dets and compress them for later use if (tCalcFCIMCPsi .or. tHistSpawn) then tFindDets = .true. tCompressDets = .true. end if ! We need to have found the dets before calculating the H mat. if (tCalcHMat) tFindDets = .true. ! If we are using TNoSameExcit, then we have to start with the star - ! the other random graph algorithm cannot remove same excitation ! links yet. if (tNoSameExcit .and. .not. tInitStar) then call stop_all(this_routine, "If we are using TNoSameExcit, then we have to start" & // " with the star. The other random graph algorithm " & // "cannot remove same excitation links yet.") end if ! The MoveDets and Biasing algorithms cannot both be used in the ! GraphMorph Algorithm. if (tBiasing .and. tMoveDets) then call stop_all(this_routine, "Biasing algorithm and MoveDets algorithm cannot both" & // " be used") end if ! ..RmRootExcitStarsRootChange must be used with DiagStarStars, and not ! with ExcitStarsRootChange if (tRmRootExcitStarsRootChange .and. .not. tDiagStarStars) then call stop_all(this_routine, "RmRootExcitStarsRootChange can only with used with " & // "DiagStarStars currently") end if if (TRmRootExcitStarsRootChange .and. TExcitStarsRootChange) then call stop_all(this_routine, "RmRootExcitStarsRootChange and ExcitStarsRootChange " & // "cannot both be used as they are both different " & // "options with diagstarstars") end if !..ExcitStarsRootChange must be used with TDiagStarStars if (tExcitStarsRootChange .and. .not. tDiagStarStars) then call stop_all(this_routine, "ExcitStarsRootChange can only with used with " & // "DiagStarStars currently") end if ! ..TDiagStarStars must be used with TStarStars, and cannot be used ! with TCalcExcitStar if (tDiagStarStars .and. .not. tStarStars) then call stop_all(this_routine, "DiagStarStars must be used with StarStars") end if if (tDiagStarStars .and. tCalcExcitStar) then call stop_all(this_routine, "DiagStarStars is incompatable with CalcExcitStar") end if if (tDiagStarStars .and. (tNoDoubs .or. tJustQuads)) then call stop_all(this_routine, "NoDoubs/JustQuads cannot be used with DiagStarStars " & // "- try CalcExcitStar") end if ! ..TNoDoubs is only an option which applied to TCalcExcitStar, and ! cannot occurs with TJustQuads. if (tNoDoubs .and. .not. tCalcExcitStar) then call stop_all(this_routine, "STARNODOUBS is only an option which applied to " & // "TCalcExcitStar") end if if (tNoDoubs .and. tJustQuads) then call stop_all(this_routine, "STARNODOUBS and STARQUADEXCITS cannot be applied " & // "together!") end if ! .. TJustQuads is only an option which applies to TCalcExcitStar if (tJustQuads .and. .not. tCalcExcitStar) then call stop_all(this_routine, "STARQUADEXCITS is only an option which applies to " & // "tCalcExcitStar") end if !.. tCalcExcitStar can only be used with tStarStars if (tCalcExcitStar .and. .not. tStarStars) then call stop_all(this_routine, "CalcExcitStar can only be used with StarStars set") end if !.. Brillouin Theorem must be applied when using TStarStars if (tStarStars .and. .not. tUseBrillouin) then call stop_all(this_routine, "Brillouin Theorem must be used when using " & // "CalcExcitStar") end if !.. TQuadValMax and TQuadVecMax can only be used if TLINESTARSTARS set if ((tQuadValMax .or. tQuadVecMax) .and. .not. tStarStars) then call stop_all(this_routine, "TQuadValMax or TQuadVecMax can only be specified if " & // "STARSTARS specified in method line") end if !.. TQuadValMax and TQuadVecMax cannot both be set if (tQuadValMax .and. tQuadVecMax) then call stop_all(this_routine, "TQuadValMax and TQuadVecMax cannot both be set") end if !.. TDISCONODES can only be set if NODAL is set in the star methods ! section if (tDiscoNodes .and. .not. tDiagNodes) then call stop_all(this_routine, "DISCONNECTED NODES ONLY POSSIBLE IF NODAL SET IN " & // "METHOD") end if if (tMultipleInitialStates .or. tOrthogonaliseReplicas .or. & tPreCond) then if (tHistSpawn .or. & (tCalcFCIMCPsi .and. tFCIMC) .or. tHistEnergies .or. tPrintOrbOcc) then call stop_all(this_routine, "HistSpawn and PrintOrbOcc not yet supported for multi-replica with different references") end if end if if (.not. t_global_core_space) then if (t_real_time_fciqmc) call stop_all(this_routine, "Real-time FCIQMC requires a global core space") if (tKP_FCIQMC) call stop_all(this_routine, "KP-FCIQMC requires a global core space") if (tReplicaEstimates) call stop_all(this_routine, "Replica estimates require a global core space") end if !.. We still need a specdet space even if we don't have a specdet. if (.not. associated(SPECDET)) then allocate(SPECDET(nel - nFrozen), stat=ierr) call LogMemAlloc('SPECDET', nel - nFrozen, 4, t_r, tagSPECDET, ierr) end if !.. Testing ILOGGING ! ILOGGING = 0771 if (I_VMAX == 0 .and. nPaths /= 0 .and. (.not. tKP_FCIQMC)) then call stop_all(this_routine, & 'NPATHS!=0 and I_VMAX=0. VERTEX SUM max level not set') end if !Ensure beta is set. if (beta < 1.0e-6_dp .and. .not. tMP2Standalone) then call stop_all(this_routine, "No beta value provided.") end if do vv = 2, I_VMAX g_VMC_ExcitWeights(:, vv) = g_VMC_ExcitWeights(:, 1) G_VMC_EXCITWEIGHT(vv) = G_VMC_EXCITWEIGHT(1) end do !IF THERE IS NO WEIGHTING FUNCTION, ExcitFuncs(10)=.true. do vv = 1, 9 IF (EXCITFUNCS(vv)) EXCITFUNCS(10) = .false. end do if (tNoRenormRandExcits .and. (.not. ExcitFuncs(10))) then write(stdout, *) "Random excitations WILL have to be renormalised, " & // "since an excitation weighting has been detected." end if ! if the LMS value specified is not reachable with the number of electrons, ! fix this if (mod(abs(lms), 2) /= mod(nel, 2)) then call stop_all(t_r, "LMS Value is not reachable with the given number of electrons.") end if if (tCalcInstantS2 .or. tCalcInstantS2Init) then if (tUHF) then call stop_all(t_r, 'Cannot calculate instantaneous values of' & // ' S^2 with UF enabled.') end if write(stdout, *) 'Enabling calculation of instantaneous S^2 each ' & // 'iteration.' end if if (tUniqueHFNode .and. nProcessors < 2) then write(stdout, *) "nNodes: ", nNodes write(stdout, *) 'nProcessors: ', nProcessors call stop_all(t_r, 'At least two nodes required to designate ' & // 'a node uniquely to the HF determinant') end if if (tGenHelWeighted) then write(stdout, *) write(stdout, *) '*** WARNING ***' write(stdout, *) 'Slow HElement biased excitation generators in use.' write(stdout, *) 'NOT FOR PRODUCTION RUNS' write(stdout, *) '***************' write(stdout, *) end if if (tGen_4ind_weighted .or. tGen_4ind_reverse .or. tGen_4ind_2 & .or. tgen_guga_weighted) then ! We want to use UMAT2D... tDeferred_Umat2d = .true. end if if (tHPHF .and. tUHF) then call stop_all(t_r, 'HPHF functions cannot work with UHF') end if #if PROG_NUMRUNS_ if (tKP_FCIQMC .and. .not. tMultiReplicas) then write(stdout, *) 'Using KPFCIQMC without explicitly specifying the ' & // 'number of replica simulations' write(stdout, *) 'Defaulting to using 2 replicas' tMultiReplicas = .true. #ifdef CMPLX_ lenof_sign = 4 #else lenof_sign = 2 #endif inum_runs = 2 ! Correct the size of InputDiagSft: InputDiagSftSingle = InputDiagSft(1) deallocate(InputDiagSft) allocate(InputDiagSft(inum_runs)) InputDiagSft = InputDiagSftSingle end if #endif #if PROG_NUMRUNS_ if (tRDMonFly) then write(stdout, *) 'RDM on fly' if (.not. tMultiReplicas) then write(stdout, *) 'unspecified' write(stdout, *) 'Filling RDMs without explicitly specifying the ' & // 'number of replica simulations' write(stdout, *) 'Defaulting to using 2 replicas' tMultiReplicas = .true. lenof_sign = 2 inum_runs = 2 ! Correct the size of InputDiagSft: InputDiagSftSingle = InputDiagSft(1) deallocate(InputDiagSft) allocate(InputDiagSft(inum_runs)) InputDiagSft = InputDiagSftSingle end if end if #endif #if ! (defined(PROG_NUMRUNS_) || defined(DOUBLERUN_)) if (tRDMonFly .and. .not. tUserKnowsBiasedRDMS) then write(stdout, *) 'RDM sampling is specified, but this version of neci' write(stdout, *) 'is not compiled with the replica trick.' write(stdout, *) 'You probably want to use dneci or mneci ' & // '(or their complex counterparts).' write(stdout, *) write(stdout, *) 'If you know what you do and really want to sample biased RDMS' write(stdout, *) 'you can also add `BIASED-RDMS` to the Logging block.' call stop_all(t_r, "Compiled version does not support RDM sampling.") end if #endif if (tRDMOnFly .and. .not. tCheckHighestPop) then write(stdout, *) 'Highest population checking required for calculating ' & // 'RDMs on the fly' write(stdout, *) 'If you are seeing this, it is an input parsing error' call stop_all(t_r, 'RDMs without CheckHighestPop') end if if (tSemiStochastic .and. .not. (tAllRealCoeff .and. tUseRealCoeffs)) then write(stdout, *) 'Semi-stochastic simulations only supported when using ' & // 'ALLREALCOEFF option' call stop_all(t_r, 'Semistochastic without ALLREALCOEFF') end if if (ss_space_in%tPopsProportion & .and. .not. tSemiStochastic & .and. semistoch_shift_iter < 1) then call stop_all(t_r, 'POPS-CORE-PROPORTION requires SEMI-STOCHASTIC option') end if if (ss_space_in%tPopsCore .and. ss_space_in%tPopsProportion) then call stop_all(t_r, 'POPS-CORE and POPS-CORE-PROPORTION cannot be used' & // ' at the same time') end if if (tAllRealCoeff .and. tRealCoeffByExcitLevel) then call stop_all(t_r, 'Options ALLREALCOEFF and REALCOEFFBYEXCITLEVEL' & // ' are incompatibile') end if if (RDMlinspace_in_inp .and. (RDMsamplingiters_in_inp .or. calcrdmonfly_in_inp)) then call stop_all(t_r, 'RDMlinspace and (RDMsamplingiters + calcrdmonfly) ' & // 'are mutually exclusive') end if if (tOrthogonaliseReplicas) then if (.not. tMultiReplicas) then call stop_all(t_r, 'Replica orthogonalisation requires ' & // 'SYSTEM-REPLICAS to determine the number ' & // 'of simulations') end if if (tStartMP1 .or. tStartCAS) then call stop_all(t_r, "MP1 or CAS starting not implemented for " & // "orthogonalised calculations") end if end if if (tLoadBalanceBlocks) then if (tUniqueHFNode) then call stop_all(t_r, "UNIQUE-HF-NODE requires disabling " & // "LOAD-BALANCE-BLOCKS") end if ! If there is only one node, then load balancing doesn't make ! a great deal of sense, and only slows things down... if (nNodes == 1) then write(stdout, *) 'Disabling load balancing for single node calculation' tLoadBalanceBlocks = .false. end if if (tContTimeFCIMC .and. tContTimeFull) then call stop_all(t_r, 'Load balancing not yet usable for ' & // 'calculations requiring accumulated determinant ' & // 'specific global data') end if end if #ifndef USE_HDF_ if (tHDF5PopsRead .or. tHDF5PopsWrite) then call stop_all(t_r, 'Support for HDF5 files disabled at compile time') end if #endif if (tFixLz .and. tComplexOrbs_RealInts) then write(stdout, *) 'Options LZTOT and COMPLEXORBS_REALINTS incompatible' write(stdout, *) write(stdout, *) '1. Using multiple options that filter integrals at runtime is unsupported.' write(stdout, *) ' Only one integral filter may be used at once.' write(stdout, *) write(stdout, *) '2. This is almost certainly not what you intended to do. LZTOT works using' write(stdout, *) ' abelian symmetries combined with momentum information. COMPLEXORBS_REALINTS' write(stdout, *) ' provides support for non-abelian symmetries in FCIDUMP files produced' write(stdout, *) ' using VASP' write(stdout, *) call stop_all(t_r, 'Options incompatible') end if if (tLatticeGens) then if (tGen_4ind_2 .or. tGen_4ind_weighted .or. tGen_4ind_reverse) then call stop_all(t_r, "Invalid excitation options") end if end if if (tGUGA_GAS()) then if (GUGA_selected_exc_generator /= GUGA_exc_generator_vals%PropVec_PCHB) then call stop_all(this_routine, 'GAS-CI and GAS-SPEC required.') end if end if if (tSD_GAS() .neqv. (allocated(GAS_exc_gen))) then call stop_all(this_routine, 'GAS-CI and GAS-SPEC required.') end if if (tGAS) then if (.not. tDefineDet) then call stop_all(t_r, "Running GAS requires a user-defined reference via definedet.") endif if (.not. GAS_specification%contains_conf(DefDet)) then call stop_all(t_r, "Reference determinant has to be contained in GAS space.") endif if (.not. GAS_specification%is_valid()) then call stop_all(t_r, "GAS specification not valid.") end if end if if (tSD_GAS()) then if (.not. GAS_specification%recoupling() .and. all(GAS_exc_gen /= [possible_GAS_exc_gen%DISCONNECTED, possible_GAS_exc_gen%PCHB])) then call stop_all(t_r, "Running GAS without spin-recoupling requires {DISCONNECTED, GENERAL_PCHB} implementations.") end if if (GAS_exc_gen == possible_GAS_exc_gen%DISCONNECTED .and. GAS_specification%is_connected()) then call stop_all(t_r, "Running GAS-CI = DISCONNECTED requires disconnected spaces.") end if end if if (tDefineDet .and. allocated(user_input_m_s)) then if (sum(merge(1, -1, mod(DefDet, 2) == 0)) /= user_input_m_s) then call stop_all(t_r, "Spin of Definedet and Spin-restrict is not consistent.") end if end if if (allocated(pgen_unit_test_spec) .and. .not. tReadPops) then call stop_all(t_r, "UNIT-TEST-PGEN requires READPOPS.") end if if (tTargetShiftdamp .and. tWalkContGrow) then call stop_all(t_r, "TARGET-SHIFTDAMP and WALKCONTGROW not compatible.") end if if (.not. (tInfInit .implies. t_core_inits)) then call stop_all(t_r, 'INFINITE-INIT requires CORE-INITS OFF.') end if if (tGutzwillerHubbardAF .and. .not. (t_heisenberg_model .or. t_new_real_space_hubbard)) then call stop_all(t_r, "GUTZWILLER-ANTIFERRO is only valid for Heisenberg and real-space Hubbard model") end if if (tGutzwillerHubbardAF .and. .not. tGutzwillerGuide) then call stop_all(t_r, "GUTZWILLER-ANTIFERRO only working in conjunction with GUTZWILLER-GUIDE") end if if (tTruncHubbAllClose .and. .not. tTruncateHubbard) then call stop_all(t_r, "TRUNC-HUBB-ALL-CLOSE only works in conjunction with TRUNC-HUBB") end if if (tAFTruncBracket .and. .not. tTruncateHubbard) then call stop_all(t_r, "EXLEVEL-AF-TRUNC only works in conjunction with TRUNC-HUBB") end if if (tExLevelAFCriterion .and. .not. tTruncateHubbard) then call stop_all(t_r, "EXLEVEL-AF-TRUNC only works in conjunction with TRUNC-HUBB") end if if (.not. (tFixedNode .implies. (0.0_dp <= PartialNodeGamma .and. PartialNodeGamma <= 1.0_dp))) then call stop_all(t_r, & "PartialNodeGamma has to be between 0 and 1 when fixed Node is on.") end if if (tHartreeGutzwiller .and. .not. t_new_real_space_hubbard) then call stop_all(t_r, & "HARTREE-GUTZWILLER only works in the real-space Hubbard model") end if if (t_scale_by_switches) then if (.not. tGUGA) then call stop_all(this_routine, & "SWITCH-BASED-SCALING only works with for GUGA.") else if (tScaleBlooms) then call stop_all(this_routine, & "SWITCH-BASED-SCALING and SCALE-SPAWNS cannot be used simultaneously.") end if end if block use load_balance_calcnodes, only: & tLoadBalanceBlocks, loadBalanceInterval logical :: deterministic if (allocated(user_input_seed)) then deterministic = loadBalanceInterval /= 0 if (tLoadBalanceBlocks .and. .not. deterministic) then write(stdout, *) 'Seed was specified in input.' write(stdout, *) 'Please note that because of load-balancing the calculation is not fully deterministic (CPU load).' write(stdout, *) 'If a fully deterministic calculation is required use the `load-balance-interval` keyword.' end if end if end block time_step: block if (.not. allocated(tau_start_val)) then call stop_all(t_r, 'Start value for tau is required.') end if if (tau_start_val == possible_tau_start%from_popsfile .neqv. tReadPops) then if (tau_start_val == possible_tau_start%from_popsfile) then call stop_all(t_r, 'Starting tau from popsfile requires readpops.') else if (.not. readpops_but_tau_not_from_popsfile) then write(stdout, *) 'Using readpops while not reading tau from popsfile is ' & // 'very likely an input error.' write(stdout, *) 'If you think that your input is correct and you know what you do ' & // 'add `readpops-but-tau-not-from-popsfile` to the tau-values keywords' call stop_all(t_r, 'Readpops requires `tau-values start from-popsfile`.') end if end if if (tau_start_val == possible_tau_start%tau_factor & .and. t_trans_corr_2body .and. t_k_space_hubbard) then call stop_all(this_routine, & "finding the number of excits from HF breaks for too large lattice.") end if if (tau_start_val == possible_tau_start%refdet_connections .and. tGUGA) then call stop_all(this_routine, & "tau-values start refdet-connections is not compatible with GUGA calculations!") end if if (tau_search_method /= possible_tau_search_methods%off) then if (tTruncInitiator .and. MaxWalkerBloom > InitiatorWalkNo) then call stop_all(this_routine, & "MaxWalkerBloom has to be smaller equal than InitiatorWalkNo.") end if if (tScaleBlooms .and. MaxWalkerBloom > max_allowed_spawn) then call stop_all(this_routine, & "MaxWalkerBloom has to be smaller equal than max_allowed_spawn.") end if end if if (tau_search_method == possible_tau_search_methods%histogramming) then histogramming_spec = get_settings(user_input_histogramming_spec, GUGA_selected_exc_generator) end if end block time_step block use CalcData, only: tModShiftCorr, tModShiftTarget, tModShiftCorrOnlyS1 if (.not. ((tModShiftCorr .or. tModShiftCorrOnlyS1) .implies. tModShiftTarget)) then call stop_all(t_r, 'Only works in conjunction with MOD-SHIFT-SHIFT or MOD-SHIFT-TARGET') end if end block end subroutine checkinput