mdav2 / optavc

Parallel finite difference optimization and hessians from arbitrary single point energies

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optavc

In order to run this, you must have Psi4 installed as an importable Python module. Instructions can be found on the Psi4 wiki page 8_FAQ_Contents.

This will generate a psi4.so file in /path/to/psi4/obj/bin/, so you must add that directory to your PYTHONPATH to make Python aware of its existence.

The directory containing this package must also be added to your PYTHONPATH, in which case the modules are importable as follows.

import optavc.<module name>

This version works with latest Psi4 with findif overhaul -jdw 8-31-18

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Parallel finite difference optimization and hessians from arbitrary single point energies


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