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This is a utility to summarize the contribution of each atomic orbital per molecular orbital from the DIRAC output file that the *PRIVEC and .VECPRI options are used.

Project description

sum_dirac_dfcoef : SUMMARIZE DIRAC DFCOEF COEFFICIENTS

sum_dirac_dfcoef_test

This program provides a utility to summarize the contribution of each atomic orbital per molecular orbital from the DIRAC output file that the *PRIVEC and .VECPRI options are used.

Requirements

  • Python (version ≧ 3.7)
    • If you don't know how to install python, I recommend you to use pyenv

Install

pip install sum_dirac_dfcoef

Usage

Linux, macOS

You can use this program with the following command!

# Output to sum_dirac_dfcoef.out
sum_dirac_dfcoef -i DIRAC_OUPUT_FILE_PATH
# Specify output file name with -o option
sum_dirac_dfcoef -i DIRAC_OUPUT_FILE_PATH -o OUTPUT_FILE_NAME

(e.g.)

sum_dirac_dfcoef -i x2c_uo2_238.out

Windows

If you want to use this program on Windows, you can use it with the following command.

python -m sum_dirac_dfcoef -i DIRAC_OUPUT_FILE_PATH

A part of x2c_uo2_238.out (DIRAC output file, ... represents an omission)

...
    **************************************************************************
    ****************************** Vector print ******************************
    **************************************************************************



   Coefficients from DFCOEF
   ------------------------



                                Fermion ircop E1g
                                -----------------


* Electronic eigenvalue no. 17: -5.1175267254674
====================================================
       1  L Ag U  s      -0.0000003723  0.0000000000  0.0000000000  0.0000000000
       2  L Ag U  s      -0.0000008538  0.0000000000  0.0000000000  0.0000000000
       3  L Ag U  s      -0.0000014888  0.0000000000  0.0000000000  0.0000000000
       4  L Ag U  s      -0.0000025924  0.0000000000  0.0000000000  0.0000000000
       5  L Ag U  s      -0.0000043736  0.0000000000  0.0000000000  0.0000000000
       6  L Ag U  s      -0.0000074960  0.0000000000  0.0000000000  0.0000000000
...

*****************************************************
********** E N D   of   D I R A C  output  **********
*****************************************************
...

A part of the result (... represents an omission)

Electronic no. 19 E1u -8.88244
B3uUpx        49.99917 %
B2uUpy        49.99917 %

Electronic no. 20 E1u -8.86075
B1uUpz        66.76661 %
B3uUpx        16.05235 %
B2uUpy        16.05235 %
B1uOs(1)       0.54741 %
B1uOs(2)       0.54741 %

Electronic no. 17 E1g -5.11753
B2gUdxz       35.98781 %
B3gUdyz       35.98781 %
AgUdzz        18.54868 %
AgUdxx         4.63717 %
AgUdyy         4.63717 %
AgUs           0.13729 %
...

If you use -c or --compress option, you can get a compressed result like this.(one line per MO)

E1u 19 -8.88244 B3uUpx 49.99917 B2uUpy 49.99917
E1u 20 -8.86075 B1uUpz 66.76661 B3uUpx 16.05235 B2uUpy 16.05235 B1uOs(1) 0.54741 B1uOs(2) 0.54741
E1g 17 -5.11753 B2gUdxz 35.98781 B3gUdyz 35.98781 AgUdzz 18.54868 AgUdxx 4.63717 AgUdyy 4.63717 AgUs 0.13729
...

This options is useful when you want to use the result in a spreadsheet like Microsoft Excel.

Options

optional arguments (--input is required)

  • -h, --help

    show this help message and exit

  • -i FILE, --input FILE

    (required) file name of DIRAC output

  • -o OUTPUT, --output OUTPUT

    Output file name. Default: sum_dirac_dfcoef.out

  • -c, --compress

    Compress output. Display all coefficients on one line for each MO.
    This options is useful when you want to use the result in a spreadsheet like Microsoft Excel.

  • -t THRESHOLD, --threshold THRESHOLD

    threshold. Default: 0.1 %
    (e.g) --threshold=0.1 => print orbital with more than 0.1 % contribution

  • -d DECIMAL, --decimal DECIMAL

    Set the decimal places. Default: 5
    (e.g) --decimal=3 => print orbital with 3 decimal places (0.123, 2.456, ...). range: 1-15

  • -a, --all-write

    Print all MOs(Positronic and Electronic).

  • -p, --positronic-write

    Print only Positronic MOs.

  • -v, --version

    Print version and exit

  • --debug

    print debug output (Normalization constant, Sum of MO coefficient)

  • --no-sort

    Don't sort the output by MO energy

LICENSE

  • LGPL v2.1

Author

  • Kohei Noda

Project details


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