sum-dirac-dfcoef 0.0.2

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.

sum_dirac_dfcoef : SUMMARIZE DIRAC DFCOEF COEFFICIENTS

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 ≧ 3.6)
  • If you don't know how to install python, I recommend you to use pyenv

Download

pip install sum_dirac_dfcoef

Usage

You can use this program with the following command!

/path/to/sum_dirac_dfcoef -i DIRAC_OUPUT_FILE_PATH -m MOLECULE_NAME

(e.g.)

./sum_dirac_dfcoef -i x2c_uo2_238.out -m UO2

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 -8.8824415703374
B3uUpx       49.999172476298732 %
B2uUpy       49.999172476298732 %

Electronic no. 20 E1u -8.8607510987047
B1uUpz       66.766609997188567 %
B3uUpx       16.052352691541234 %
B2uUpy       16.052352691541234 %
B1uOs         0.547408583853977 %
B1uOs         0.547408583853977 %

Electronic no. 17 E1g -5.1175267254674
B2gUdxz      35.987808727554935 %
B3gUdyz      35.987808727554935 %
AgUdzz       18.548678611340048 %
AgUdxx        4.637169653126273 %
AgUdyy        4.637169653126273 %
AgUs          0.137285121776232 %
...

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

E1u 19 -8.8824415703374 B3uUpx 49.999172476298732 B2uUpy 49.999172476298732
E1u 20 -8.8607510987047 B1uUpz 66.766609997188567 B3uUpx 16.052352691541234 B2uUpy 16.052352691541234 B1uOs 0.547408583853977 B1uOs 0.547408583853977
E1g 17 -5.1175267254674 B2gUdxz 35.987808727554935 B3gUdyz 35.987808727554935 AgUdzz 18.548678611340048 AgUdxx 4.637169653126273 AgUdyy 4.637169653126273 AgUs 0.137285121776232
...

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

Options

optional arguments (--input and --mol are required)

• -h, --help

  show this help message and exit

• -i FILE, --input FILE

  (required) file name of DIRAC output

• -m MOL, --mol MOL

  (required) molecule specification. Write the molecular formula (e.g. Cu2O).
  DON'T write the rational formula (e.g. CH3OH)

• -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

• --debug

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

• --no-sort

  Don't sort the output by MO energy

LICENSE

• MIT LICENSE

Author

• Kohei Noda