Closed kohei-noda-qcrg closed 7 months ago
この変更により.PRIVECを指定したのにVector printのデータが出ないパターンで、かつ.MULPOPを指定したときに出てくる以下のエラー
$ sum_dirac_dfcoef -i Ar_Ar.out
Traceback (most recent call last):
File "/home/noda/.pyenv/versions/3.9.15/bin/sum_dirac_dfcoef", line 8, in <module>
sys.exit(main())
File "/home/noda/develop/sum_dirac_dfcoef/src/sum_dirac_dfcoef/sum_dirac_dfcoef.py", line 24, in main
privec_processor.read_privec_data_wrapper()
File "/home/noda/develop/sum_dirac_dfcoef/src/sum_dirac_dfcoef/privec_reader.py", line 282, in read_privec_data_wrapper
self.read_privec_data()
File "/home/noda/develop/sum_dirac_dfcoef/src/sum_dirac_dfcoef/privec_reader.py", line 79, in read_privec_data
self.start_mo_section(words)
File "/home/noda/develop/sum_dirac_dfcoef/src/sum_dirac_dfcoef/privec_reader.py", line 173, in start_mo_section
mo_energy = float(words[-1])
ValueError: could not convert string to float: '1/2'
についてエラーで止まらず、Warningだけ出せるようになった
$ sum_dirac_dfcoef -i Ar_Ar.out
WARNING: The next title is detected before the end of reading coefficients.
In order to force DIRAC to print vector print, please add .ANALYZE and .PRIVEC option to the input file of DIRAC.
Summary
91 を解決
Implementation