##############SYSTEM PARAMETERS ############ ndim mass charge 3 1. 1.0 hbaromega epsinf eta 1.0000 1.0 1.0 temperature(hartrees) rs 1.066667E-3 100.0 ipot rmin rmax 1 0.001 0.0 nparts nslices crystal ncell(ndim) displace 54 16 2 3 3 3 0.00 ############# SIMULATION PARAMETERS ############### nblock nstep nstart nmovers nanal 5 100 0 08 5 nalg ntrial hop gammadsp 1 1 0.5 0.5 iord epsph nspill 1 1.0e-10 5000000 ncumtr cf wf idbg 0 7.3318825 1.698084 0 ifewald aicutk iaddks jlindem 1 3.01 1 1 ############# POST ANALYSIS PARAMETERS ############# epsph level 1.e-10 1 legenda: ndim = physical dimensionality mass = mass of the electron charge = coulomb charge of the particles hbaromega = phonon frequency in au units epsinf = high freq dielectric constant eta = 1-eps0/epsinfi - fixes alpha el-ph temp = temperature in hartrees rs = electron sphere radius in a.u. ipot = flag for various potentials 1 : COULOMB 2 : SCREENED COULOMB (to be coded) rmin = minimum distance (in terms of rs) for the action and potential tables rmax = maximum distance (in terms of rs) for the action and potential tables nparts = number of particles nslices = number of time slices crystal = kind of crystal structure according of sites.f ncell(ndim) = number of unitary cells in the various directions displace = maximum displacement from the lattice site at the initial conf. nblock = number of blocks for statistics nstep = number of steps per block nstart = flag to decide the way to start the code inquires the existence of a file qid.rs, if it exists the positions of time slices are read from that file, otherwise they are generated randomly around the origin. 0 : start from scratch (as explained above) 1 : continue a previous run, read positions and cumulators in qid.rs -1 : reanalize a previously saved set of configurations (qid.pc) nmovers = numbers of time slices moved in a single MC attempt. nanal = calling frequency of analisys in step units nalg = choose the MC algorithm to be used 0 : driver OMOVE attempt to generate one slice between the adjacent fixed slices (max nmovers=nslices/2) 1 : driver LEVY bisectes a nmovers imaginary time interval by free propagator 2 : driver LEVYID construct the whole path by free propagator; it is not a Metropolis MC 3 : driver CBMC performe a configurational biased MC on top of the bisection (previous option) ntrial = number of elementary generations for CBMC (nalg=3 only) hop = maximum displacement (in rs) for the DISPLACE move gammadsp = frequency of attempting the DISPLACE moves iord = order of imaginary time gaussian integration epsph = cut-off in imaginary time for the phonon propagator nspill = frequency in steps of dumping confs. in file qid.pc ncumtr = decide the kind of trial action 0 : free particle trial action 1 : Feynman like non local trial action cf & wf = parameters for the Feynman like non local trial action (ncumtr=1) idbg = flag for debugging 0 : non debug 1 : 2 : compute the action from the positions at the end of levy ifewald = reciprocal space part 0 : ewald long range OFF 1 : ewald long range ON aicutk = fixes the rec. space cutoff (cutk=aicutk*tpiell(1)) iaddks = 1 (ON) add k-shells in rec. space for S(k) (read from file qid.sh) 0 (OFF) jlindem = 1 (ON) to compute the mean square displacement from lattice sites 0 (OFF) epsph = new cut-off in imaginary time for the phonon propagator (nstart=-1 only) level = decimation level for post processing analysis (nstart=-1 only)