.. OpenFTS documentation master file, created by
   sphinx-quickstart on Tue May 26 08:47:49 2020.
   You can adapt this file completely to your liking, but it should at least
   contain the root `toctree` directive.

OpenFTS Documentation
======================

OpenFTS is a high performance simulation package in C++11 for performing field-theoretic simulations.
OpenFTS is currently under active development by `Joshua Lequieu <https://www.lequieulab.org>`_ at Drexel University.

.. figure:: OpenFTS_first_single_diamond.png
  :figwidth: 40%

  Single Diamond Phase

.. figure:: OpenFTS_first_CL.png
  :figwidth: 40%

  Complex Langevin Simulation

.. code-block:: python

    import openfts
    fts = openfts.OpenFTS()

    fts.cell = openfts.Cell(cell_scale=4.0,cell_lengths=[1.0,1.0,1.0],tilt_factors=[0,0,0],dimension=3,length_unit='Rg')
    fts.field_layout = openfts.FieldLayout(npw=[16,16,16], random_seed=1)

    scft = openfts.driver.SCFT(dt=5.0,nsteps=4000,output_freq=100,stop_tolerance=1e-05)
    scft.field_updater = openfts.field_updater.EMPEC(update_order='simultaneous',adaptive_timestep=False, lambdas=[1.0, 1.0])
    fts.driver = scft  

    chiAB = openfts.model.ChiAB(Nref=1.0,bref=1.0,chiN=20.0)
    chiAB.init_fields['mu_plus'] = openfts.init_field.Random(mean=0.0,stdev=10.0)
    chiAB.init_fields['mu_minus'] = openfts.init_field.Random(mean=0.0,stdev=10.0)
    fts.model = chiAB

    diblock = openfts.molecule.PolymerLinearContinuous(alpha=1.0,ds=0.01,nblocks=2,block_fractions=[0.5, 0.5],block_species=['A', 'B'],volume_frac=1.0)
    fts.molecules.append(diblock) 

    fts.operators.append(openfts.operator.Hamiltonian(averaging_type='none'))

    fts.species.append(openfts.Species(label='A', b=1.0))
    fts.species.append(openfts.Species(label='B', b=1.0))

    fts.output = openfts.Output()

    fts.run()


Notable features:
------------------
  
* Fully featured python interface
* Calculation via single CPU, multiple CPUs (via OpenMP), Nvidia GPUs (via CUDA) and AMD GPUs (via HIP)
* Double/float support via simple build flags
* Variable Cell SCFT, Complex Langevin simulations, RPA, Gibbs Ensemble
* Automated tools to optimize timesteps
* Linear, comb and star polymer architectures
* Continuous and discrete chain models 
* Suports any number of molecules, composed of any number of species, in any monomer sequence
* Multiple field updaters
* Extensive unit/integration tests
* Support for both scaled units (e.g. B,C,E, :math:`\phi_i`, :math:`\tilde{a}`, :math:`\tilde{V}`) and unscaled units (e.g. :math:`u_0`, :math:`\rho_0`, :math:`l_B`, :math:`n_i`, `a`, `V`)
* Documentation (clearly =D)


.. toctree::
  :maxdepth: 3
  :caption: Getting Started:
  :numbered:
  
  build
  run
  simulation_setup
  output_files
  fts_glossary
  converting_to_openfts2

.. toctree::
  :maxdepth: 1
  :caption: Tutorials

  tutorials/1-basics/SCFT-FTS-Basics
  tutorials/2-particlemap/Mapping-fields-to-particles
  tutorials/3-optimization/Improving-simulation-performance
  tutorials/4-surface-tension/Calculating-surface-tension
  tutorials/5-field-visualizations/Visualizing-field-files

.. toctree::
  :maxdepth: 1
  :caption: Python API
  
  openfts
  cell
  driver
  field_layout
  field_updater
  init_model_fields
  model
  molecule
  monitor
  operator
  output
  species
  variable_cell

.. toctree::
  :maxdepth: 1
  :caption: Python Wrappers
  
  gibbs_ensemble
  timestep_optimization

.. toctree::
  :maxdepth: 1
  :caption: LEGACY Formalism

  variable_cell_formalism
  continuous_vs_discrete_chains


Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`