Metadata-Version: 2.1
Name: TanabeSugano
Version: 1.1.2
Summary: A python-solver for Tanabe-Sugano and Energy-Correlation diagrams
Home-page: https://github.com/Anselmoo/TanabeSugano
Author: ['Anselm Hahn']
Author-email: Anselm.Hahn@gmail.com
Maintainer: ['Anselm Hahn']
Maintainer-email: Anselm.Hahn@gmail.com
License: MIT
Download-URL: https://github.com/Anselmoo/TanabeSugano/releases
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        # TanabeSugano
        A python-based Eigensolver for Tanabe-Sugano- & Energy-Correlation-Diagrams based on the original three proposed studies of *Yukito Tanabe and Satoru Sugano* for d<sup>2</sup>-d<sup>8</sup> transition metal ions:
        
        1. On the Absorption Spectra of Complex Ions. I
        
            **Yukito Tanabe, Satoru Sugano**
            *Journal of the Physical Society of Japan*, 9, 753-766 (1954)
            **DOI:** 10.1143/JPSJ.9.753
            https://journals.jps.jp/doi/10.1143/JPSJ.9.753
        
        2. On the Absorption Spectra of Complex Ions II
        
            **Yukito Tanabe, Satoru Sugano**
            *Journal of the Physical Society of Japan*, 9, 766-779 (1954)
            **DOI:** 10.1143/JPSJ.9.766
            https://journals.jps.jp/doi/10.1143/JPSJ.9.766
        
        3. On the Absorption Spectra of Complex Ions, III The Calculation of the Crystalline Field Strength
        
            **Yukito Tanabe, Satoru Sugano**
            *Journal of the Physical Society of Japan*, 11, 864-877 (1956)
            **DOI:** 10.1143/JPSJ.11.864
            https://journals.jps.jp/doi/10.1143/JPSJ.11.864
        
        It provides:
        
        - Tanabe-Sugano- & Energy-Correlation-Diagrams plotted via `matplotlib`
        - Tanabe-Sugano- & Energy-Correlation-Diagrams exported as `txt`-file
        - Atomic-Termsymbols and their eigen-energies for a given 10Dq and oxidation state as exported table via `prettytable`
        - Set-up individuall **C/B**-ratios
        - Working with Slater-Condon-Parameters **F<sup>2</sup>, F<sup>4</sup>** instead of Racah-Parameters **B, C**
        
        The **TanabeSugano**-application can be installed and run:
        
        ```console
            #via PyPi
            pip install TanabeSugano
            
            #via pip+git
            pip git+https://github.com/Anselmoo/TanabeSugano.git
            
            # Via local
            python setup.py install
            python -m tanabe
        ```
        
        
        The options of the **TanabeSugano**-application are:
        
        ```console
            python -m tanabe --help
        
            usage: __main__.py [-h] [-d D] [-Dq DQ] [-cut CUT] [-B B B] [-C C C] [-n N]
                           [-ndisp] [-ntxt] [-slater]
        
            optional arguments:
            -h, --help  show this help message and exit
            -d D        Number of unpaired electrons (default d5)
            -Dq DQ      10Dq crystal field splitting (default 10Dq = 8065 cm-)
            -cut CUT    10Dq crystal field splitting (default 10Dq = 8065 cm-)
            -B B B      Racah Parameter B and the corresponding reduction (default B = 860 cm- * 1.)
            -C C C      Racah Parameter C and the corresponding reduction (default C = 4.477*860 cm- * 1.)
            -n N        Number of roots (default nroots = 500)
            -ndisp      Plot TS-diagram (default = on)
            -ntxt       Save TS-diagram and dd energies (default = on)
            -slater     Using Slater-Condon F2,F4 parameter instead Racah-Parameter B,C (default = off)
        ```    
        
        **Reference-Example** for d<sup>6</sup> for *B = 860 cm<sup>-</sup>* and *C = 3850 cm<sup>-</sup>*:
        ![alt text-1](https://github.com/Anselmoo/TanabeSugano/blob/master/examples/TanabeSugano-diagram4d6.png "title-1")
        
Keywords: terminal,data-visualization,tanabe,sugano,tanabe-sugano,energy-correlation,complex-ions
Platform: MacOS :: MacOS X
Platform: Microsoft :: Windows
Platform: POSIX :: Linux
Classifier: Development Status :: 5 - Production/Stable
Classifier: Environment :: Console
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: MacOS
Classifier: Operating System :: Unix
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: System :: Shells
Classifier: Topic :: Scientific/Engineering :: Visualization
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Utilities
Description-Content-Type: text/markdown
