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nlc hess improve
#3639jeanwsr opened Nov 13, 2026Collaborator
Potential fix for #3637
#3638oliver-s-lee opened Nov 13, 2026Contributor
1
Route UCISD contractions through lib.einsum
#3636psiQAQ opened Nov 13, 2026Contributor
Return zeros for an einsum contraction over a zero-length index
#3635psiQAQ opened Nov 13, 2026Contributor
Add PR template
#3634jeanwsr opened Nov 12, 2026Collaborator
Fix double subtraction of current memory in fft_jk
#3633Tommaso-Sanzin opened Nov 12, 2026
4
Fix some problems in nightly ci
#3631jeanwsr opened Nov 12, 2026Collaborator
Rename the SIMDD macro in the grid driver to prevent a name clash
#3630susilehtola opened Nov 12, 2026Contributor
SGX support for tddft, soscf
#3628jeanwsr opened Nov 11, 2026Collaborator
ROHF IP/EA-UADC, UADC spin square, faster ADC contractions, and k-ADC/FNO linear-dependency removal fixes
#3615chenningyuan opened Nov 9, 2026Contributor
fix: search the full diagonal for the selected-CI initial guess
#3614rynwang opened Nov 9, 2026
2
fix: restore ghost coordinates in the Berny geometry dump
#3613rynwang opened Nov 9, 2026
4
Fix complex orbital overlap scoring in SCF state following and MOM
#3612RTChou67 opened Nov 9, 2026Contributor
4
Fix similarity sorting for complex eigenvectors
#3609RTChou67 opened Nov 8, 2026Contributor
3
Use the partition's radius lookup in the grid-response gradient
#3598HemanthHaridas opened Nov 7, 2026
Built-in Kramers-restricted eigensolver
#3595xubwa opened Nov 6, 2026Contributor
7
Fix stability analysis: missing NLC; incorrect UHF->GHF contributions.
#3584sunqm opened Nov 3, 2026Collaborator
Improve docstrings for APIs
#3577sunqm opened Nov 2, 2026Collaborator
UHF-CCSD(T) lambda and densities over blocks of the virtual indices when the whole arrays do not fit
#3548thebreadishard opened Oct 27, 2026Contributor
UCCSD and UCCSD(T) gamma2: keep the vvvv blocks in h5fobj
#3547thebreadishard opened Oct 27, 2026Contributor
2
ccsd_t_rdm._gamma2_outcore: keep dvvvv in h5fobj
#3546thebreadishard opened Oct 27, 2026Contributor
Add nonequilibrium solvation for SA-CASSCF, MC-PDFT and L-PDFT
#3536arpanchoudhury opened Oct 21, 2026Contributor
35
Scale cell.spin by nkpts in KUHF/KROHF electron-count identity
#3449shaneraphel opened Sep 15, 2026Contributor
5
fractional electron mol and cell
#3447chillenb opened Sep 14, 2026Contributor
4
Use libwignernj for Clebsch-Gordan coefficients and the real Y_lm basis
#3433susilehtola opened Sep 4, 2026Contributor
2

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