$ \newcommand\vu{\mathbf{u}} \newcommand\vv{\mathbf{v}} \newcommand\vw{\mathbf{w}} \newcommand\vi{\mathbf{i}} \newcommand\vj{\mathbf{j}} \newcommand\vk{\mathbf{k}} \newcommand\vo{\mathbf{o}} \newcommand\vr{\mathbf{r}} \newcommand\vt{\mathbf{t}} \newcommand\vx{\mathbf{x}} \newcommand\vy{\mathbf{y}} \newcommand\vz{\mathbf{z}} \newcommand\va{\mathbf{a}} \newcommand\vb{\mathbf{b}} \newcommand\vc{\mathbf{c}} \newcommand\ve{\mathbf{e}} \newcommand{\vE}{\mathbf{E}} \newcommand{\vS}{\mathbf{S}} \newcommand{\vk}{\mathbf{k}} \newcommand{\vq}{\mathbf{q}} \newcommand{\vzero}{\mathbf{0}} \newcommand{\vomega}{\mathbf{ω}} \newcommand{\mI}{\mathbf{I}} \newcommand{\mM}{\mathbf{M}} \newcommand{\mR}{\mathbf{R}} \newcommand{\mP}{\mathbf{P}} \newcommand{\mK}{\mathbf{K}} \newcommand{\mW}{\mathbf{W}} \DeclareMathOperator{\Tr}{Tr} \newcommand{\abs}[1]{\left\lvert {#1} \right\rvert} \newcommand{\norm}[1]{\left\lVert {#1} \right\rVert} \newcommand{\ensemble}[1]{\left\langle {#1} \right\rangle} \newcommand{\der}[2]{\frac{\partial {#1}}{\partial {#2}}} \newcommand{\Der}[2]{\frac{\delta {#1}}{\delta {#2}}} \newcommand{\lap}{\nabla^2} $

Polyorder Configuration File

Software · Tutorials Polyorder

The configuration file for Polyorder can be either in INI or in YAML format. Sample configuration files can be found in the example folder in the Polyorder project.

Format

Here we use the YAML format to demonstrate how to write a configuration file for Polyorder.

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# Configurations for PolyOrder
---  # begin of new document
Version:  # corresponds to [section] in INI format
    # Format: <major>.<minor>, mapping to a float number.
    # Requires:
    #       <minor> = [0, 1, 2, ..., 9]
    # Compare versions, larger one is the latest one.
    # For example:
    #       9.2 > 9.1 > 8.0 > 7.9
    # certain Model may require minimum version number
    version     : 11.0
    format      : YAML  # the format of this configuration file
IO:  # I/O settings
    base_dir        : ./  # path should end with "/"
    data_file       : scft_out  # prefix of an output data file
    param_file      : param_out  # prefix of an output parameter file
    q_file          : q_out  # prefix of an output propagator data
    is_display      : true  # whether to display information
    is_save_data    : true  # whether to save data files
    is_save_q       : false  # whether to save propagator data
    # interval in unit of SCFT cycle for display
    display_interval: 100
    # interval in unit of SCFT cycle for recording data
    record_interval : 10
    # interval in unit of SCFT cycle for saving files
    # Use small interval to monitor intermediate results
    # Use large interval to avoid saving any intermediate results
    save_interval   : 20000
Model:  # SCFT model description
    # SCFT models, currently implemented are
    #       [AB, AB3+A]
    model           : AB
    # number of chain types
    # Example:
    #       AB + BC + C + M
    #       n_chains = 4
    n_chain         : 1
    # A list contains number of blocks for each chain.
    # For homopolymer and small molecules, n_block = 1.
    # We refer blocks, homopolymers, and small molecules to components.
    # Then number of components, n_component, is the sum of this list.
    n_block         : [2]
    # A list of the physical segment length of each component.
    # Size of this list is n_component.
    # Taking AB + C + M as an example,
    # where AB is an A-B diblock copolymer),
    # C is a homopolymer,
    # M is a small molecules.
    # Then, the returning list is
    #       [bA, bB, bC, bM]
    a               : [1.0, 1.0]
    # A list of the relative length of each component.
    # Size of this list is n_component.
    # Note the meaning of f depends on the choice of base.
    # For example, for an AB + C system, the list of f is
    #       [0.2, 0.8, 0.6]
    # which may mean
    #       f_A = N_A / N_AB
    #       f_B = N_B / N_AB
    #       f_C = N_C / N_AB
    # where N_AB = N_A + N_B.
    # Or, equivalently, f may write as
    #      [0.125, 0.5, 0.375]
    # which means
    #      f_A = N_A / N_ABC
    #      f_B = N_B / N_ABC
    #      f_C = N_C / N_ABC
    # where N_ABC = N_A + N_B + N_C.
    # The list is optional when Algorithm_MDE.f_mode = fix-ds.
    f               : [0.5, 0.5]
    # A list of the volume fraction of each chain specie.
    # Size of this list is n_chain.
    # In canonical ensemble, it is the volume fraction $\phi$.
    # In grand canonical ensemble, it is the activity $z$.
    # For example, in canonical ensemble
    #       AB + C
    #       phi = [phi_AB, phi_C]
    # where phi_AB + phi_C = 1.0 for mass conservation.
    # In grand canonical ensemble
    #       phi = [z_{AB}, z_C]
    phi             : [1.0]
    # A list of (\chi N) of each pair of components.
    # For n components, there are at most
    #       n * (n-1) / 2
    # (\chi N)s, where n = n_component.
    # These (\chi N)s are listed in the following way,
    #       AB + C + M
    #       [chiN_AB, chiN_AC, chiN_AM, chiN_BC, chiN_BM, chiN_CM]
    # (\chi N) between same type of component can be denoted as 0.
    chiN            : [30]
    is_compressible : false  # compressibility, [true, false]
    # for polymer brush
    graft_density   :
    # for implicit solvent
    excluded_volume :
UnitCell:  # unit cell description
    # Crystal system type of the unit cell
    # Available choices are
    # 1D:
    #       [lam]
    # 2D:
    #       [square, rect, hex]
    # 3D:
    #       [oblique, hex, cubic, tegragonal, orthorhombic,
    #        trigonal, monoclinic, triclinic]
    # All inputs are case-insensitive.
    CrystalSystemType   : Lamellar
    # Length and angles of a unit cell.
    #       [a, b, c, alpha, beta, gamma]
    # b, c should not have value for 1D.
    # c should not have value for 2D.
    a                   : 4.0
    b                   :
    c                   :
    alpha               :
    beta                :
    gamma               :
    # For Python package gyroid use only.
    # Not implemented in PolyOrder::Config.
    SymmetryGroup       :
    N_list              : []
    c_list              : []
Grid:  # numerical grid description
    # Grid dimension. Choose one of
    #       [1, 2, 3]
    dimension               : 1
    # Discrete points along each dimension
    #       [Lx, Ly, Lz]
    # For dimension = 1, Ly and Lz must be 1
    # For dimension = 2, Lz must be 1
    Lx                      : 64
    Ly                      : 1
    Lz                      : 1
    # Confinement settings
    # Confinement geometry. Choose one of
    #       [None, line, slit, slab, cube, disk, cylinder, sphere]
    # Currently, only [None, line, slit, slab] are implemented.
    # All inputs are case-insensitive.
    confine_geometry        : None
    # Grid type along each dimension. Choose one of
    #       [regular, chebyshev]
    # All inputs are case-insensitive.
    # For dimension = 1, grid_type_y and grid_type_z is optional.
    # For dimension = 2, grid_type_z is optional.
    grid_type_x             : Regular
    grid_type_y             :
    grid_type_z             :
    # A three-element vector describes the boundary condition:
    #       alpha * du/dx + beta * u = gamma
    # the vector is
    #       [alpha, beta, gamma]
    # See the definition of DBC, NBC, RBC, and PBC in cheb++ package.
    BC_coefficients_left    : []
    BC_coefficients_right   : []
    # Grid initialization
    # Way to initialize SCFT. Choose one of
    #       [field, density, propagator]
    # All inputs are case-insensitive.
    scft_init_type          : field
    # Way to initialize the numerical grid. Choose one of
    #       [random, file, constant]
    # All inputs are case-insensitive.
    gridInitType            : file
    # If gridInitType is random, then this option gives the random seed.
    # If random_seed is 0 or empty, then random seed is automatically
    # generated from current machine state.
    random_seed             :
    # If gridInitType is file, then this option gives the name of the
    # data file.
    field_data              : field_in_64.mat
Algorithm_MDE:  # description of the algorithm for solving MDE.
    # Algorithms, currently implemented are
    #       [OS, RQM4, ETDRK4]
    # All inputs are case-insensitive.
    algorithm       : RQM4
    # Mode for specifying the volume fraction of each component.
    # Choose one of
    #       [fix-ds, fix-Ms]
    # All options are case-insensitive.
    # Mode: fix-ds
    #       f = ds * (Ms-1)
    # Both ds and Ms should be provided.
    # Mode: fix-Ms
    #       ds = f / (Ms-1)
    # Both f and Ms should be provided.
    f_mode          : fix-Ms
    # A list of the size of contour step for each component.
    # Size of this list is n_component.
    # For small molecules, ds = 1.0
    # Example:
    #       AB + C + M
    #       [ds_A, ds_B, ds_C, 1.0]
    # It is optional when f_mode = fix-Ms
    ds              : [0.01, 0.01]
    # A list of the number of discrete contour points for each component.
    # Size of this list is n_component.
    # For small molecules, Ms = 1.
    # Example:
    #       AB + C + M
    #       [Ms_A, Ms_B, Ms_C, 1]
    Ms              : [51, 51]
    # Schemes for the ETDRK4 method. Choose one of
    #       [Cox-Matthews, Krogstad]
    # All options are case-insensitive.
    etdrk4_scheme   : Cox-Matthews
    # Number of discrete points along contour
    # for ETDRK4 coefficients compuation.
    # Can be left as empty, then the default value will be used.
    etdrk4_M        :
Algorithm_SCFT:  # Description of the SCFT algorithm
    # Algorithms. Choose one of
    #       [EM, Anderson, SIS, ETD]
    # Consult specific Model builder for the availability
    # of these algorithms.
    algorithm           : Anderson
    # A list of relaxation parameters.
    # Size of this list is (n_component + 1).
    # For incompressible model, the last element is the relaxation
    # coefficeint for incompressible field.
    # For compressible model, the last element is the
    # compressibility parameter.
    #lam                 : [0.05, 0.05, 5.0]  # for EM/ETDRK4
    lam                 : [0.9, 0.9, 5.0]  # for Anderson
    # Minimum number of SCFT cycles.
    min_iter            : 10
    # Maximum number of SCFT cycles.
    max_iter            : 500
    # Stop criteria.
    # The difference of H between neighboring SCFT cycles.
    thresh_H            : 1.0e-6
    # The residual error.
    thresh_residual     : 1.0e-8
    # The actual incompressiblity.
    thresh_incomp       :
    # Number of history for Anderson mixing algorithm.
    n_Anderson_mixing   : 10
Algorithm_Cell_Optimization:  # Description of cell size optimization algo
    # Choose one of
    #       [single, Brent]
    # All options are case-insensitive.
    algorithm       : Brent
    # Tolerance of the cell size of diffrence for Bent optimizaiton algo.
    tol_cell        : 1.0e-3
    # Maximum number of iterations allowed for Brent optimization algo.
    max_iter_cell   : 30
    # Cell size vector
    #       [a, b, c]
    # For Brent optimization, this is the initial cell size.
    batch_cell_min  : [4.0, 0.0, 0.0]
    # For Brent optimization, this is the search step size.
    batch_cell_step : [1.0, 0.0, 0.0]
    # For Brent optimization, this is not used.
    batch_cell_max  : []
Algorithm_Contour_Integration:  # Description of contour integration algo.
    # Choose one of
    #       [trapz, simpson]
    # All options are case-insensitive.
    algorithm       : Simpson

Notes

All Format

  • No difference will be caused by changing the suquences of the parameters.
  • BC_coefficients_left and BC_coefficients_right vectors are \((a,b,c)\) where \(au_x + bu = c\).
  • The minimum tol_cell is 3.0e-8.

INI Only

  • Comments can be added as a “#”-leading-line.
  • Key and value should be comparted by a equal sign, and all blank character between keys and values will be neglected automatically.
  • The trailing whitespaces may cause serious problem, they should be removed carefully.
  • Support section name. Section name is enclosed by square bracket.

YAML Only

  • For YAML format, block comments are lead by “#”, and inline comments are also lead by “#” but should have at least one space between “#” and main content.

Changelog

Version 11.0

  • Now configuration file is in YAML format.

Version 10.3

  • Add Model.phi to specify the volume fraction of each specie.

Version 10.2

  • Add Grid.scft_init_type to specify initialization densities or potential fields or propagators.

Version 10.1

  • Add Algorithm_MDE.f_mode to allow controlling how to determine volume fraction.

Version 10.0

  • Add Version, Algorithm_MDE, Algorithm_SCFT, Algorithm_Cell_Optimization, Algorithm_Contour_Integration sections.
  • Remove SCFT.is_batch_cell
  • Move some keys to new sections
  • Break SCFT section into IO and Algorithm_SCFT sections.
  • Use tests/test_config_v10 to test whether a configuration file is consistent internally.

Version 9.0 and before

  • 2014.06.12 Compatible with current version of Polyorder.
  • 2013.07.31 Compatible with scftpy/bulk.
  • 2013.06.24 Add q_file.
  • 2012.11.08 Add BC support.
  • 2012.10.11 Currently, only supports one type of chain.
  • 2012.10.10 Break compatability with previous version. Only for scftpy use. Move Ms from Model section to Grid section.
  • 2012.4.24 Add dielectric_constant, charge_distribution to Algorithm section. Delete isAnnealed from Model section.
  • 2012.4.22 Add Algorithm section
  • 2012.4.20 Add fft2mg_mode and fft2mg_interp
  • 2012.4.18 Add gensym.py support

ToDo List

  • Refractor Config.cc/Config.h to let Config be a format independent class. Support both INI and YAML format. And easy to support other formats, such as JSON, XML, etc.

Reference