Commits

Commits on Jun 11, 2024

Refactor PseudospectralInts using Libint2 (#2473 )

maxscheurer
and
loriab
committedJun 11, 2024

Commits on May 1, 2023

Bump adcc version, update reference data, check runtime version (#2944 )
maxscheurer
committedMay 1, 2023

Commits on Nov 9, 2022

fix segfault (#2770 )
maxscheurer
committedNov 9, 2022

Commits on Oct 20, 2022

Remove built-in ADC module (#2737 )
maxscheurer
committedOct 20, 2022

Commits on Apr 8, 2022

fix docs build (#2539 )
maxscheurer
committedApr 8, 2022
Excited State Variable Cleanup for adcc (#2513 )
maxscheurer
committedApr 8, 2022

Commits on Mar 31, 2022

oei doc overview table (#2527 )
maxscheurer
committedMar 31, 2022

Commits on Mar 30, 2022

Goodbye, osrecur
maxscheurer
committedMar 30, 2022
Multipole Potential Integrals with McMurchie-Davidson (#2504 )

maxscheurer
and
andysim
committedMar 30, 2022

Commits on Mar 25, 2022

Arbitrary-order multipole integrals (and gradients) with McMurchie-Davidson (#2496 )
maxscheurer
committedMar 25, 2022

Commits on Mar 21, 2022

McMurchie-Davidson integrals for angular momentum (#2483 )
maxscheurer
committedMar 21, 2022
Three-center overlap integrals using Libint2 (#2489 )
maxscheurer
committedMar 21, 2022

Commits on Jan 6, 2022

Fix adcc tests/exceptions and bump version (#2393 )
maxscheurer
committedJan 6, 2022

Commits on Nov 12, 2021

comment test, add rhf vs uhf test
maxscheurer
committedNov 12, 2021
demystify prefactors, cleanup
maxscheurer
committedNov 12, 2021

Commits on Nov 11, 2021

nuke user vectors, refactor, reviews
maxscheurer
committedNov 11, 2021

Commits on Nov 8, 2021

add uhf alpha test
maxscheurer
committedNov 8, 2021
hacky implementation of uhf lr
maxscheurer
committedNov 8, 2021

Commits on Mar 25, 2021

reviews
maxscheurer
committedMar 25, 2021

Commits on Mar 24, 2021

fix method/basis problem for postscf, add tests
maxscheurer
committedMar 24, 2021

Commits on Mar 23, 2021

yapf
maxscheurer
committedMar 23, 2021
actually test
maxscheurer
committedMar 23, 2021
move cppe tests to pytests
maxscheurer
committedMar 23, 2021

Commits on Feb 11, 2021

move efp to solvent, simplify routines
maxscheurer
committedFeb 11, 2021

Commits on Oct 30, 2020

add basis file and tests for pe(ecp)
maxscheurer
committedOct 30, 2020

Commits on Oct 29, 2020

bump cppe to 0.3.1
maxscheurer
committedOct 29, 2020
update pe(ecp) stuff
maxscheurer
committedOct 29, 2020
add pe(ecp) initial implementation
maxscheurer
committedOct 29, 2020
get polarizable site positions from cppe
maxscheurer
committedOct 29, 2020
add fmm options
maxscheurer
committedOct 29, 2020

Commits on Sep 16, 2020

cleanup PE test
maxscheurer
committedSep 16, 2020
add PE alpha and tdscf tests
maxscheurer
committedSep 16, 2020
cleanup PCM, add PCM tdscf test
maxscheurer
committedSep 16, 2020

Commits on Sep 15, 2020

generalize, tdscf contribution
maxscheurer
committedSep 15, 2020
more cleanup
maxscheurer
committedSep 15, 2020