Implementation of "Lieb-response" inversion in psi4
Requires psi4 (tested on version 1.6)
The main code is Invert-Lieb, which can (in theory) invert a HF density (for testing purposes) or CCSD density (--CCSD tag) for any molecule psi4 can converge. The default options seem to work pretty well except in cases of high symmetry.
Run as:
Invert-Lieb.py --CCSD --Basis SOMEBASIS --DFA INITIALDFA -M XYZFILENAME
(performs an inversion of a CCSD density for XYZFILENAME using SOMEBASIS set and starting from INITIALDFA)
Invert-Lieb.py --help
(gives the full list of options)
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See the shell scripts for examples of usage.
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The other codes, Atom.py and Frac.py do more specialized jobs and are for expert users only.
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Note, the Invert-Lieb.py code is provided to illustrate the working of the library psi4Dens.LibInvert (e.g. see Frac.py for different use)