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
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
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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