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Subsections



6.9 cmocorr


6.9.1 Description

The CMOCORR is a small utility that is used to compare orbital spaces for two orbital vector files. This is useful for checking that a calculation has maintained the orbital spaces intended by the user.


6.9.2 Dependencies

The CMOCORR program requires two orbitals files as input generated by any of the modules that produces orbitals.


6.9.3 Files

6.9.3.1 Input files

Two orbitals files with the names REFORB and CHKORB are needed by the program, and it is the responsability of the user to make the proper links to these files, no links are done automatically.

6.9.3.2 Output files

There are no output files.


6.9.4 Input

Below follows a description of the input to CMOCORR The input for each module is preceded by its name like:

  &CMOCORR
Argument(s) to a keyword, either individual or composed by several entries, can be placed in a separated line or in the same line separated by a semicolon. If in the same line, the first argument requires an equal sign after the name of the keyword. Note that all character in a keyword is necessary, not only the first four.
KeywordMeaning
DoMetricCompare the metric of the two files. If the files correspond to different geometries the metric will be different.
DoSpacesCompare the orbitals spaces of the two files. This keyword implies DoMetric.
DoOrbitalsCompare the orbitals one by one in the two files. This keyword implies DoMetric and DoSpaces.
sortcmoSort the orbitals according to the type index. This might be necessary if one of the files are created by GV for example.
ThresholdsThis keyword is followed by two parameters, t1 and t2, the first specifying at what overlap to report that orbitals from the two files have a small overlap. In addition, orbitals in the reference file with best match is located. The second parameter is similar, but no search for matching orbitals is done. The defaults are t1=0.6 and t2=0.8.
End of inputThis keyword terminates the reading of the input.

6.9.4.1 Input examples

First we have the bare minimum of input. This will only check that the files have the same buber of orbitals and symmetries.



  &CMOCORR

The next example is almost as simple, and all checks are perfomed.



  &CMOCORR
DoOrbitals  --  check  everything


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Next: 6.10 cpf Up: 6. Programs Previous: 6.8 ciiscmng