merging .xml and .xml-sidecar

[peterso...@gmail.com]

Hi all,

I’m not sure when it happened, but currently when one includes a statement like the following in order to export orbitals for further processing,

{put, xml, orbs.xml}

Molpro now generates both an .xml and an .xml-sidecar file. Most of the orbital data is actually in the sidecar file and not the .xml one.  Unfortunately this breaks the usage of Knizia’s IboView program (and I imagine many others).  Is there any way to force the generation of a single combined xml file?

best regards,

-Kirk

[peterso...@gmail.com]

It’s probably in bad taste to answer my question, but I have found that one can change a logical variable in the file src/global/xml.F90 :

  orbitals_inline = .TRUE.
  orbitals_compressed = .FALSE.

The default is the opposite of the above.  I still wonder if there is a way to change this in the input file rather than having to recompile the program.

regards,  -Kirk

[Peter Knowles]

This is easily handled in input, with something like

{ibba; save,5000.2}

{put,xml,nosidecar.xml; nocompress; orbital,5000.2; }

Unfortunately the documentation has lagged behind the code, and this will get fixed.

For post-processing from python, both the compressed and uncompressed orbital forms are detected and loaded. See https://molpro.github.io/pymolpro/pymolpro.html#pymolpro.Orbital . The coefficients are available as the coefficient attribute of an Orbital object. Of course this does not help with IboView. But if all that is wanted is visualisation of orbitals, this can be done using https://github.com/molpro/iMolpro which takes care of the detail of expressing and loading the orbitals.

Peter

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[peterso...@gmail.com]

Perfect, thank you Peter.

best wishes,  -Kirk