You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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 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.
The text was updated successfully, but these errors were encountered:
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
cmake --build
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.The text was updated successfully, but these errors were encountered: