Class QSiteInput

Create a QSite input object, either from a jobname or QSite input
file path.

Parameters

name (str)
    One of:
      jobname -   Default parameters are used.
    or
      file path - Parameters are read from specified file.
                  File must be in current working directory.

Overrides: object.__init__

Set the mae structure file to be used. If the structure file name doesn't match the current job/file name it will be copied to the current directory and renamed to <jobname>.<ext>.

Add a QM molecule to the QM region specification.

This creates a Cut instance and adds it to the qmregion attribute.

Add a QM cut to the QM region specification.

The keywords here are the same as the Cut class constructor. Calling this method is equivalent to creating a Cut instance and adding it to the QSiteInput instance by calling qmregion.append().

Add a hydrogen cap to the QM region specification.

The keywords here are the same as the HydrogenCap class constructor. Calling this method is equivalent to creating a HydrogenCap instance and adding it to the QSiteInput instance by calling qmregion.append().

Write the input file to <jobname>.in. The structure file will also be written to <jobname>.<ext>, where <ext> is the extension of the specified structure file.

Structure file must be specified via setStructureFile() first.

Previous file with this name is overwritten.

gen

Provide dictionary-like access to &gen section

Get Method:

unreachable.gen(self) - Provide dictionary-like access to &gen section

mmkey

Provide dictionary-like access to the &mmkey section.

Get Method:

unreachable.mmkey(self) - Provide dictionary-like access to the &mmkey section.

mopac

Provide dictionary-like access to &mopac section

Get Method:

unreachable.mopac(self) - Provide dictionary-like access to &mopac section

qmregion

Provide access to the &qmregion section.

Get Method:

unreachable.qmregion(self) - Provide access to the &qmregion section.

jobname

get/set the jobname; setting the jobname also sets the filename

Get Method:

_getJobName(self) - Return the name of the job.

Set Method:

_setJobName(self, name) - Set the jobname and filename properties from an input filename or jobname.