Metadata-Version: 1.1
Name: chi1chi2
Version: 0.2.0
Summary: set of scripts for calculating linear and nonlinear optical properties of organic crystals
Home-page: https://bitbucket.org/tomeks86/chi1chi2
Author: Tomasz Seidler
Author-email: UNKNOWN
License: MIT License
Description: `chi1chi2` program
        ======================
        
        The aim of the program is to calculate linear (refractive indices) and nonlinear (*chi(2)*
        for second harmonic generation) optical properties of organic crystals.
        
        
        .. contents::
        
        Installation
        ------------
        
        **The easy path** with docker image:
        
        docker run --volume $(pwd):/chi1chi2 -it tomeks86/python-chi1chi2 bash
        
        **The hard path**
        
        *Warning*: manual installation and getting the program to its full functionality
        requires quite much of expertise even in linux (I do not give any warranty that it is
        possible to run it in any other OS) and can be a very daunting task.
        
        Make sure you have installed:
         - gfortran
         - python 3.6
         - open babel
        
        Installation:
         - pip install chi1chi2
         - for the fortran programs a Makefile is provided with the repository:
           *make* command builds the programs in the build/ directory
        
        Description
        -----------
        
        The whole program constitutes a set of scripts that need to be executed in order.
        
        There are four main steps:
        
        1. Input preparation (optionally - geometry optimization)
        2. Optical properties of molecular sub-units calculations
        3. Calculations of bulk properties
        4. Analysis of the results
        
        The purpose of this file is to lead the user through all these steps.
        
        
        Step *1* - Input preparation
        ----------------------------
        
        A) from Cif (easy path)
        
        use *chi.from_cif* to get geometry for further optimization with *e.g.* crystal09/14/..
        
        B) from fractional coordinates
        
        use *chi.from_fra* script (see: examples/mna_cif.fra, examples/mna_cif2.fra to see the convention)
        (remember to adjust the symmetry operations!)
        
        C) manually
        
        see examples for the convention
        
        
        Step *1a* after geometry optimization
        -------------------------------------
        
        D) use *chi.from_crystal* script to adjust the coordinates and charges after *crystal* geometry optimization
        
        E) run *chi.input_preparator* script to get input files for:
        
        - *charge_generator* program (example usage: *charge_generator < chg1.inp*)
        - Lorentz tensor with *lorentz* program (example usage: *lorentz < lorentz.inp > L.dat*)
        
        
        Step *2* - property calculation
        -------------------------------
        
        Use sets of charges, geometries and follow your favorite property calculation procedure.
        Additional shell scripts could be provided in later releases.
        
        Step *3* - core calculations
        ----------------------------
        
        Use the script *chi.main* to get the `chi(1)` and `chi(2)` tensor components in the so called ab'c* reference frame.
        
        Q-LFT calculations enabled! (since 0.1.1)
        
        Step *4* - result analysis
        --------------------------
        
        Use the script *chi.analyze* with output file generated in step 3
        
        - Refractive indices analysis (since 0.1.3)
        - Magnitude of the `chi(2)` tensor components in the direction of the optical indicatrix (since 0.1.3)
        
        Examples
        --------
        
        See the examples/examples.pdf to follow the steps used in the integration tests.
        The files used for the tests are located in the tests/integration directory:
        
        - *input* as a starting point
        - *expected* as a reference
        
        Version history
        ---------------
        
        - 0.1.0 - first release (31.01.2019)
        - 0.1.1 - Q-LFT calculations support added (05.02.2019)
        - 0.1.2 - a minor README fix on the PyPI (06.02.2019)
        - 0.2.0 - analysis of the core calculations - reporting in tables (09.03.2019)
        
        Release plans
        -------------
        
        - ?.?.? - refractive indices dispersion
        - ?.?.? - phase matching diagrams
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Fortran
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
