mirror of https://gitlab.com/scemama/eplf
28 lines
888 B
Plaintext
28 lines
888 B
Plaintext
@macro ezfio
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{@acronym{EZFIO} }
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@end macro
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@section Building the @ezfio database
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An @ezfio database is a directory which contains all the needed input/output data
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needed by the code.
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@subsection Using the provided wrapper
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The output file from Molpro, @gamess or Gaussian has to be transformed
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into an @ezfio database in order to be used by @exe. This step is realized by
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calling the @command{to_ezfio.exe} command, followed by the name of the
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file containing the wave function:
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@example
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to_ezfio.exe test.out
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@end example
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An @ezfio database is then produced, named @file{test.out.ezfio}.
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@subsection Using your own code
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Refer to the @ezfio web site@footnote{http://ezfio.sourceforge.net}
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to learn how to use the @ezfio @acronym{API} to collect your data into an
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@ezfio database. The @ezfio definition file is the @file{eplf.config} file,
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located at the root of the EPLF package.
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