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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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status of ONEBODY_PROPERTY_DERIVS #236

Open loriab opened 2 years ago

loriab commented 2 years ago

Customary and default is to disable the 1-body property derivatives. I'm having difficulties actually enabling them. When I enable 1-body ints and their deriv in config.h like below, it runs with the error below.

config.h

/* Support 1-body derivatives up to this order */
#define INCLUDE_ONEBODY 1

/* Disable support for 1-body property derivatives */
/* #undef DISABLE_ONEBODY_PROPERTY_DERIVS */

cmake --build

working on _3emultipolederiv1_F_F ... done

  WARNING! Caught a standard exception:
    derivatives of spherical multipole ints are not yet implemented

ninja: build stopped: subcommand failed.

I've fiddled with the code a bit to bypass that exception, but it didn't seem to result in the dipole derivative ints psi4 is seeking (https://github.com/psi4/psi4/pull/2388/files#diff-13eb4d6d6af87605ecc86043747bf88800cd02cc7ed82621a02ba7eced0fdbbcR125) Am I setting this up wrong, or is enabling 1-body property derivs not quite working?

I tried to set this up with ./configure but couldn't get the property deriv ints to enable (always showed up as DISABLE = 1 in config.h), so it seemed more likely the option has fallen out of use/repair.

TalpaE commented 2 months ago

I would be interested in an update on this as well.