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input lowercase/uppercase sensitivity #36

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fsmoncadaa opened this issue Oct 5, 2023 · 1 comment · Fixed by #37
Closed

input lowercase/uppercase sensitivity #36

fsmoncadaa opened this issue Oct 5, 2023 · 1 comment · Fixed by #37

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@fsmoncadaa
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Some parts of the input are lowercase/uppercase sensitive, and I don't think they should be.

For instance, replacing ionizeSpecie="POSITRON" with ionizeSpecie="Positron" in the following input results in an error.

GEOMETRY
e-(F) DEF2-TZVPPD 0.0 0.0 0.0 addParticles=1 multiplicity=1
F dirac 0.0 0.0 0.0
E+ PSX-TZ 0.0 0.0 0.0
END GEOMETRY

TASKS
method = "UHF"
propagatorTheoryCorrection = 3
END TASKS

CONTROL
ptP3Method = "REN-P3"
!This line gives error
! ionizeSpecie = "Positron"
!This line works fine
ionizeSpecie = "POSITRON"
ionizeMO= 1
ptJustOneOrbital=.T.
END CONTROL

@efposadac
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Everything should be converted to lowercase or uppercase when parsed.

@fsmoncadaa fsmoncadaa linked a pull request Oct 6, 2023 that will close this issue
efposadac added a commit that referenced this issue Oct 6, 2023
…sitivity

#36 issue fixed by parsing all strings in the input file and converting them to uppercase.
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2 participants