subroutine set_real_time_defaults() implicit none ! by default, use runge-kutta instead of verlet tVerletScheme = .false. iterInit = 1 ! todo: figure out quantities ! maximum number of spawn attempts per determinant if the number of ! total spawns exceeds some threshold nspawnMax = 1000 ! energy offset benchmarkEnergy = 0.0_dp ! also set readpops to get the <y(0)| reference from the "normal" ! neci init routines tReadPops = .true. ! By default, apply a seperate perturbation to the overlap_states tNewOverlap = .true. ! startsinglepart does not work with popsfile and is not wanted too tStartSinglePart = .false. ! also, the shift is something infamous in real-time, so definitely no ! jumpshift tJumpShift = .false. ! but to ensure that the shift does not vary anymore, since there is ! no such concept as the varying shift in the real-time fciqmc ! exception: when using rotated times, the shift still has to be considered tWalkContGrow = .true. ! probably not change reference anymore.. but check tChangeProjEDet = .true. ! and dont only restart on the highly populated dets tRestartHighPop = .false. ! nick also has some scale_population routine, think about ! implementing this also for the real-time restart tScalePopulation = .false. scaling_factor = 1.0_dp ! nick also has some multiple popsfile start routines.. ! set the multiple popsstart with the number of replicas of mneci ! provided tMultiplePopStart = .false. ! by default, do not output any population of orbitals numSnapshotOrbs = 0 ! from my way of outputting popsfiles i always do it in popsfile.n ! format -> so i probably have to set tIncrementPops and the count tIncrementPops = .true. iPopsFileNoRead = -1 ! this will always result in *.0 being chosen as name, was rethought and ! decided to be good - this way, no files will be overwritten and ! the read-in file is always the same ! have to set, that popsfile is not yet read in: tPopsAlreadyRead = .false. ! overwrite tfcimc flag to not enter the regular fcimc routine tFCIMC = .false. ! Default to complex ints, this is then turned off when running real-time !t_complex_ints = .true. ! probably should zero the projected energy, since its a total ! different system tZeroProjE = .false. ! setup_rotated_time: by default, pure real time is used t_rotated_time = .false. ! usually, the walker number shall be controlled tStaticShift = .false. asymptoticShift = 0.0_dp ! and in case of semistochastic approach, the core space shall be static tDynamicCoreSpace = .false. ! usually, systems with real integrals will be considered, but the walkers will ! always be complex tComplexWalkers_RealInts = .true. ! by default, the perturbation operators are in the same basis as the wavefunction t_kspace_operators = .false. ! if no gf kind is specified, only the overlap with the initial state will ! be considered -> only one overlap is obtained gf_count = 1 allGfs = 0 ! normally, take the multi-replica overlap tHFOverlap = .false. ! if starting a new calculation, we start at time 0 (arbitrary) elapsedRealTime = 0.0_dp elapsedImagTime = 0.0_dp ! by default, the initial state is taken from an ordinary popsfile ! if a time evolved state is desired, a second popsfile has to be supplied tRealTimePopsfile = .false. tStabilizerShift = .false. ! threshold population (in relation to the peak walker number) for activation of ! stabilizer shift stabilizerThresh = 0.8 ! the merging of spawning events is done entirely automatically and therfore can not ! be switched on manually tLimitShift = .false. shiftLimit = 0.7_dp ! by default, negative shifts are not allowed as they can easily lead to instability tOnlyPositiveShift = .true. ! default values for dynamic rotation angle updating (it is not enabled by default) tDynamicAlpha = .false. stepsAlpha = 10 alphaDamping = 0.05 rotThresh = 0 tLowerThreshold = .false. tOverpopulate = .false. tStartVariation = .false. ! the damping is constant by default tDynamicDamping = .false. etaDamping = 0.01 ! and we allow normal usage of inititators tInfInit = .false. ! and we do not print out the contour separately tLogTrajectory = .false. tReadTrajectory = .false. tGenerateCoreSpace = .false. wn_threshold = 0.01 corespace_log_interval = 300 ! Get the full Green's function, not only in the corespace tGZero = .false. ! Do not use additional damping quadratic in energy real_time_info%quad_damp_fac = 0.0_dp end subroutine set_real_time_defaults