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# Documentation - Wiki:
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# https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/wikis/home
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# -------------- USER DEFINED PARAMETERS --------------
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# See: Wiki -> User defined parameters
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# Data flow: [Read params from input file] -> [execute process_params( )] -> [pass params to functions]
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params[1] = 0.80 # Thomas-Fermi radius for x direction, in units of LX/2
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params[2] = 0.90 # Smoothing parameter x1 for harmonic_oscillator_smooth_edges, in units of L/2
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params[3] = 0.97 # Smoothing parameter x2 for harmonic_oscillator_smooth_edges, in units of L/2
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params[4] = 0.24 # height of the barrier, in eF units
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params[5] = 5.0 # width of barrier, in 1/kF units
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params[6] = 0.015# tilt potential
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# ------------------- INITIALIZATION ------------------
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# See: Wiki -> Initialization of the solver
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inittype 0 # 0 - create uniform solution and start from it,
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# 10 - read uniform solution from file `inprefix`/uniform.solution
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#
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# 5 - start from st-wslda checkpoint, inprefix points to folder with checkpoint binary file
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#
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# -1 - custom initialization, see wiki pages: Initialization of the st wslda solvers
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# ------------------- INPUT/OUTPUT ------------------
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outprefix jj-r1 # all output files will start with this prefix
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inprefix none # prefix of calculation you need to use as input (when inittype!=0)
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overwrite 1 # allow for overwriting results
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checkpoint 1 # do checkpoints after each iteration
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resetit 1 # reset iterations counter (it): yes=1, no=0
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# Hint: use resetit=1 if you want to start a new calculation from the existing checkpoint
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# or resetit=0 if you want to continue the existing calculation.
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writewf 1 # write wf at the end of computation: yes=1, no=0
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# Hint: use writewf=1 if you plan to evolve in time the derived static solution.
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# writeecut 10.0 # only states with |E_n/eF|<writeecut will be written, default writeecut=INFINITY
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iogroups 8 # number of IO groups used for parallel wf writing, default=1
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# list of variables for writing
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# all = rho delta j nu tau V V_ext delta_ext velocity_ext alpha A
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# default = rho delta j
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writevar rho delta j V_ext
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writeprec d # precision for data writing: d-double(default), f-float.
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# ----------------- PARTICLE NUMBERS -----------------
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Na 500. # Requested number of particles a-type
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Nb 500. # Requested number of particles b-type
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# ----------------- SCATTERING LENGTH -----------------
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sclgth -10000.0 # scattering length in units of lattice spacing
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# meaningful only for FUNCTIONAL=BDG,SLDAE
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# in case of FUNCTIONAL=(A)SLDA it is set automatically to infinity
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#akF -1.0 # scattering length times Fermi wave vector
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# this tag modifies the value of tag sclgth via process_params(...) function
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# by default is inactive (akF=0)
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referencekF 1.0 # in this case, I can define the value of kF=1
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# ----------------- SELF-CONSISTENT LOOP -----------------
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# ec 4.9348022 # energy cut-off for regularization scheme, default ec = 0.5*( pi/max(DX,DY,DZ) )^2
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energyconveps 1.0e-6 # energy convergence epsilon, default=1.0e-6
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npartconveps 1.0e+6 # large number means that this condition will always be satisfied
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# npartconveps_a 1.0e-6 # or you can control npartconveps for each component separately using tags with `a` ...
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# npartconveps_b 1.0e-6 # ... and `b` suffixes.
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linearmixing 0.5 # mixing parameter for linear mixing scheme, default=0.5
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# Limiting cases: 0.0=self-consistency is disabled,
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# 1.0=fixed point iterations (solution from present iteration becomes input for next)
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muchange 0.0 # do not change chemical potential, so computation will be for fixed chemical potential
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# muchange_a 0.5 # or you can control muchange for each component separately using tags with `a` ...
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# muchange_b 0.5 # ... and `b` suffixes.
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mumaxchange 0.05 # maximal amount that chemical potential can change between iterations, in units of Fermi energy
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# mumaxchange_a 0.05 # or you can control mumaxchange for each component separately using tags with `a` ...
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# mumaxchange_b 0.05 # ... and `b` suffixes.
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maxiters 200 # maximum number of iterations, default=10000
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# temperature 0.1 # requested temperature in units of eF, default T=0
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spinsymmetry 1 # to impose Na=Nb
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# killcurrents 0 # set to 1 if you want to impose by hand ja=jb=0 (solution has no currents), default=0
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nomixstart 0 # do not execute mixing for the first iteration
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# use this option if you expect that memory buffers representing previous iterations
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# are not completely filled. It typically happens if automatic interpolation is used.
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# For more details see: Wiki -> Convergence control -> Disabling mixing in the first iteration
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# mixingtype p # 'd' - mix densities, 'p' - mix potentials (default)
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# ----------------- Broyden algorithm ----------------------
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# See: Wiki -> Broyden algorithm
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broyden 1 # activate broyden mixing: 0-no, 1-yes, default=0 (linear mixing)
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broydenmixing 0.75 # mixing parameter (alpha) for Broyden mixing, default=0.75
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Mbroyden 5 # number of previous iterations used by Broyden, default=5
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#startbroyden 5 # iteration number (it) for which Broyden should be activated,
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# for it<startbroyden algorithm proceeds with linear mixing
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# and used linearmixing value for mixing
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# NOTE: for it in [startbroyden, startbroyden+Mbroyden] the algorithm
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# still continue with linear mixing, and it stores only data
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# Broyden starts to operate for iteration it = startbroyden+Mbroyden+1
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# and used broydenmixing value for mixing
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# default=0
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#stopbroyden 100 # Broyden is deactivated for iteration it=stopbroyden
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# starting from iteration it = stopbroyden+1 the algorithm again proceeds
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# with linear mixing and used linearmixing value for mixing
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# default=999999
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#broydenautores 1 # automatic restarts of Broyden algorithm: 0-no, 1-yes (default)
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#broydenEmaxchg 0.1 # if the total energy between iterations changes by more than broydenEmaxchg
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# then Broyden is restarted, (default=0.1)
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#broydenEdelay 5 # scan energy changes only after broydenEdelay with Broyden has been executed
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# typically, just after starting the Broyden energy fluctuations are observed
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# which should decay within a few iterations (default=5)
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# Recommendation: Use startbroyden and stopbroyden only if Broyden fails to converge.
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# According to our experience, there are cases (physical problems)
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# where activating Broyden only for some number of iterations provides the best performance
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# -------------- PARALLELIZATION SETTINGS --------------
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# NOTE: all matrices are processed collectively by p*q processes
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# The following condition must be satisfied:
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# for 3D code: p*q=np
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# for 2D code: np/(p*q)=i where i is INTEGER number smaller or equal than NZ/2
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# for 1D code: np/(p*q)=i where i is INTEGER number smaller or equal than NY/2 x NZ/2
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# where np is the total number of processes utilized for computation
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# If p i q is not provided (commented out) code will attempt to set them automatically,
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# in some cases this procedure fails.
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# p 2
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# q 2
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# data block size
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# if you are not familiar with block-cyclic distribution value from the set {16,32,64} is recommended
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mb 32
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nb 32
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# ----------- IN CASE OF: inittype=0 ----------------
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# See: Wiki -> Initialization of the solver
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# init0Na 28.0 # requested number of particles of type a, default=Na
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# init0Nb 28.0 # requested number of particles of type b, default=Nb
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init0na 0.01689 # required density for component a
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init0nb 0.01689 # and component b, so corresponding kF=1
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init0muchange 0.5 # change rate of chemical potentials, default muchange
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# init0Tstart 0.1 # # start temperature, in units of eF, default value is equal to init0Tstop
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# init0Tstop 0.01 # Temperature, in units of eF, default=temperature
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# init0DeltaT 0.01 # change of temperature in units of eF, default 0.01
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init0eps 1.0e-9 # epsilon for convergence, default 1.0e-9
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init0scmix 0.5 # mixing parameter in self-consistent process, default=linearmixing
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# init0kc 3.1415 # momentum cut-off used for uniform solver, default=pi/max(DX,DY,DZ)
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init0maxiter 1000 # maximum number of iterations, default=maxiters
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# init0debug 1 # debug level, default=0 (no debug info), 1 (basic debug info), 2 (detailed debug info)
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# init0save 1 # 0 - no saving of solution to file, 1 - save solution to the file |
