This program provides a utility to summarize the contribution of each atomic orbital per kramers pair from the DIRAC output file that the .ANALYZE option and *PRIVEC and .VECPRI options in **ANALYZE section are used.
- Python (version ≧ 3.7)
pip install -U sum_dirac_dfcoefYou 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.outIf you want to use this program on Windows, you can use it with the following command.
sum_dirac_dfcoef.exe -i DIRAC_OUPUT_FILE_PATH
# or
python -m sum_dirac_dfcoef -i DIRAC_OUPUT_FILE_PATHA 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)
NO_HEADERINFO: This output cannot be used for the dcaspt2_input_generator program.
NO_HEADERINFO: This output cannot be used for the dcaspt2_input_generator program.
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 kramers pair)
electron_num 106 point_group D2h moltra_scheme default
E1g 16..85 E1u 11..91
E1g closed 52 open 0 virtual 268 E1u closed 54 open 0 virtual 314
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.
- If you want to use the result of this program as input to dcaspt2_input_generator, we recommend you to use -g or --for-generator option.
optional arguments (--input is required)
-
-h, --help
show this help message and exit
-
-i "INPUT", --input "INPUT"
(required) file path of DIRAC output.
Please quote if the path include spaces. -
-o "OUTPUT", --output "OUTPUT"
File path of sum_dirac_dfcoef output.
Default: sum_dirac_dfcoef.out.
Please quote if the path include spaces. -
-g, --for-generator
Automatically set the arguments for dcaspt2_input_generator.
This option is useful when you want to use the result of this program as input to dcaspt2_input_generator.
This option is equivalent to set -c/--compress and not set -p/--positronic and --no-scf options. -
-j [PARALLEL], --parallel [PARALLEL]
Number of parallel processes.
Default: 1 (single process).
If you set -j option without argument, the number of parallel processes is set to the number of CPU cores(=os.cpu_count()). -
-c, --compress
Compress output.
Display coefficients on one line for each kramers pair.
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 → only print atomic orbitals 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 -
--ignore-atom-num
Ignore the atom number label.
This option is useful when you want to sum the coefficients of the same atomic orbital except for the atom number label. -
--ignore-ml
Ignore the magnetic quantum number label.
This option is useful when you want to sum the coefficients of the same atomic orbital except for the magnetic quantum number label. -
--ignore-sym
Ignore symmetry label (e.g. Ag, B3g, ...).
This option is useful when you want to sum the coefficients of the same atomic orbital except for the symmetry label. -
-a, --all-write
Print all kramers pairs(Positronic and Electronic).
-
-p, --positronic-write
Print only Positronic kramers pairs.
The output with this option cannot be used as input to dcaspt2_input_generator. -
-v, --version
Print version and exit
-
--no-scf
If you don't activate .SCF keyword in your DIRAC input file, you must use this option.
But you cannot use the output using this option to dcaspt2_input_generator program. -
--debug
print debug output (Normalization constant, Sum of kramers pair coefficient ...)
-
--no-sort
Don't sort the output by kramers pair energy
- Thank you for considering contributing to this project!
- Please read CONTRIBUTING.md before you start contributing.
- LGPL v2.1
- Minori Abe
- Kohei Noda