Metadata-Version: 1.1
Name: chi1chi2
Version: 0.1.2
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
        ------------
        
        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
        
        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 script *chi.main* to get the `chi(1)` and `chi(2)` tensor components in the so called ab'c* reference frame.
        
        v 0.1.1: Q-LFT calculations enabled!
        
        Step *4* - result analysis
        --------------------------
        
        This step will be provided in future releases.
        
        - Refractive indices and optical indicatrix analysis (0.2.0)
        - Magnitude of the `chi(2)` tensor components in the direction of the optical indicatrix (0.2.0)
        - Phase matching diagrams (in future plans)
        
        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
        
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
