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        "author": "Tomasz Seidler",
        "author_email": "",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 3 - Alpha",
            "Environment :: Console",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: MIT License",
            "Natural Language :: English",
            "Operating System :: POSIX :: Linux",
            "Programming Language :: Fortran",
            "Programming Language :: Python :: 3.6",
            "Programming Language :: Python :: 3 :: Only",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Topic :: Scientific/Engineering :: Physics"
        ],
        "description": "`chi1chi2` program\n======================\n\nThe aim of the program is to calculate linear (refractive indices) and nonlinear (*chi(2)*\nfor second harmonic generation) optical properties of organic crystals.\n\n\n.. contents::\n\nInstallation\n------------\n\n**The easy path** with docker image:\n\nworkdir=$(pwd) # or any other directory of your choice\n\ndocker run -v $(workdir):/chi1chi2 -it tomeks86/python-chi1chi2 bash\n\n**The hard path**\n\n*Warning*: manual installation and getting the program to its full functionality\nrequires quite much of expertise even in linux (I do not give any warranty that it is\npossible to run it in any other OS) and can be a very daunting task.\n\nMake sure you have installed:\n - gfortran\n - python 3.6\n - open babel\n\nInstallation:\n - pip install chi1chi2\n - for the fortran programs a Makefile is provided with the repository:\n   *make* command builds the programs in the build/ directory\n\nDescription\n-----------\n\nThe whole program constitutes a set of scripts that need to be executed in order.\n\nThere are four main steps:\n\n1. Input preparation (optionally - geometry optimization)\n2. Optical properties of molecular sub-units calculations\n3. Calculations of bulk properties\n4. Analysis of the results\n\nThe purpose of this file is to lead the user through all these steps.\n\n\nStep *1* - Input preparation\n____________________________\n\nA) from Cif (easy path)\n\nuse *chi.from_cif* to get geometry for further optimization with *e.g.* crystal09/14/..\n\nB) from fractional coordinates\n\nuse *chi.from_fra* script (see: examples/mna_cif.fra, examples/mna_cif2.fra to see the convention)\n(remember to adjust the symmetry operations!)\n\nC) manually\n\nsee examples for the convention\n\n\nStep *1a* after geometry optimization\n_____________________________________\n\nD) use *chi.from_crystal* script to adjust the coordinates and charges after *crystal* geometry optimization\n\nE) run *chi.input_preparator* script to get input files for:\n\n- *charge_generator* program (example usage: *charge_generator < chg1.inp*)\n- Lorentz tensor with *lorentz* program (example usage: *lorentz < lorentz.inp > L.dat*)\n\n\nStep *2* - property calculation\n_______________________________\n\nUse sets of charges, geometries and follow your favorite property calculation procedure.\nAdditional shell scripts could be provided in later releases.\n\nStep *3* - core calculations\n____________________________\n\nUse the script *chi.main* to get the `chi(1)` and `chi(2)` tensor components in the so called ab'c* reference frame.\n\nQ-LFT calculations enabled! (since 0.1.1)\n\nStep *4* - result analysis\n__________________________\n\nUse the script *chi.analyze* with output file generated in step 3\n\n- Refractive indices analysis (since 0.1.3)\n- Magnitude of the `chi(2)` tensor components in the direction of the optical indicatrix (since 0.1.3)\n\n\nHelpers\n-------\n\nTwo helper scripts are available to use around molecular calculations:\n - *read_g09.py* for reading the molecular properties after the QC calculations\n - *scale_props.py* for scaling the static properties with use of the reference calculations\n\nNote: the scripts minimize depencencies on the project library so that they could\nbe used as standalone scripts on an external machine\n\nExamples\n--------\n\nSee the examples/examples.pdf to follow the steps used in the integration tests.\nThe files used for the tests are located in the tests/integration directory:\n\n- *input* as a starting point\n- *expected* as a reference\n\nExample gaussian09 input file for calculations could be found in examples/mna.com\n\nVersion history\n---------------\n\n- 0.1.0 - first release (31.01.2019)\n- 0.1.1 - Q-LFT calculations support added (05.02.2019)\n- 0.1.2 - a minor README fix on the PyPI (06.02.2019)\n- 0.2.0 - analysis of the core calculations - reporting in tables (09.03.2019)\n- 0.2.1 - property scaling helper (27.03.2019)\n\nRelease plans\n-------------\n\n- ?.?.? - refractive indices dispersion\n- ?.?.? - phase matching diagrams\n\n",
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        "keywords": "",
        "license": "MIT License",
        "maintainer": "",
        "maintainer_email": "",
        "name": "chi1chi2",
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        "summary": "set of scripts for calculating linear and nonlinear optical properties of organic crystals",
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