status of ONEBODY_PROPERTY_DERIVS
Opened this issue · 1 comments
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.
I would be interested in an update on this as well.