Commits

Commits on Feb 7, 2023

Two things:

ndattani
authored and
fishjojo
committedFeb 7, 2023
fix issue 1595

xubwa
authored and
fishjojo
committedFeb 7, 2023
fix k-point symmetry adapted KS-DFT with Newton solver (issue pyscf#1462 )
fishjojo
committedFeb 7, 2023

Commits on Jan 30, 2023

Commits on Jan 28, 2023

Update Libxc to 6.1.0.

susilehtola
authored and
sunqm
committedJan 28, 2023
fix phase error for k-point symmetry (issue pyscf#1582 )

fishjojo
authored and
sunqm
committedJan 28, 2023

Commits on Jan 26, 2023

Various updates for k-point symmetry related stuffs (pyscf#1578 )
fishjojo
committedJan 26, 2023
Fix issue 1577

xwang862
authored and
fishjojo
committedJan 26, 2023

Commits on Jan 10, 2023

Corth should be None by default in get_err_vec.

susilehtola
authored and
sunqm
committedJan 10, 2023

Commits on Jan 9, 2023

Alignment check before calling xxx_sparse functions
sunqm
committedJan 9, 2023

Commits on Jan 4, 2023

Padding+freezing bug fix (pyscf#1557 )
verena-neufeld
committedJan 4, 2023
Update libcint version to fix segfault error for large angular momentum basis

sunqm
authored and
fishjojo
committedJan 4, 2023

Commits on Dec 23, 2022

Oops: np.diag (h1e), not h1e[ncore:nocc]

MatthewRHermes
authored and
sunqm
committedDec 23, 2022
issue pyscf#1548 : degen_mapping on-the-fly

MatthewRHermes
authored and
sunqm
committedDec 23, 2022

Commits on Dec 20, 2022

Use a linearly independent basis in DIIS (pyscf#1008 )

susilehtola
and
sunqm
committedDec 20, 2022

Commits on Dec 19, 2022

Fixes due to updates in numpy-1.24
sunqm
committedDec 19, 2022

Commits on Dec 14, 2022

Compling errors due to int8_t (pyscf#1540 )
sunqm
committedDec 14, 2022

Commits on Dec 13, 2022

FCI wavefunction symmetry (pyscf#1529 )
sunqm
committedDec 13, 2022

Commits on Dec 12, 2022

fix numpy_helper.hermi_sum (issue pyscf#1537 )

fishjojo
authored and
sunqm
committedDec 12, 2022
fix due to float precision on arccos function of beta

matthew-hennefarth
authored and
fishjojo
committedDec 12, 2022

Commits on Nov 29, 2022

Include config.h in release (pyscf#1523 )
sunqm
committedNov 29, 2022

Commits on Nov 19, 2022

Small fixes (pyscf#1456 )

bogdanoff
and
fishjojo
committedNov 19, 2022
improve get_monkhorst_pack_size for numerical noise (pyscf#1443 )

verena-neufeld
and
fishjojo
committedNov 19, 2022
Fully spin-polarized UMP2, DF-UMP2, UCCSD, & UCCSD(T) bug fixes (pyscf#1504 )

committedNov 19, 2022
add BCCD (pyscf#1497 )
zhcui
committedNov 19, 2022

Commits on Nov 14, 2022

Add spin density population analysis (pyscf#1476 )
bogdanoff
committedNov 14, 2022
VV10 gradients (pyscf#1486 )
kylebystrom
committedNov 14, 2022
Fix memory leaks in C kernels for CCSD(T)

Jonathan Edward Moussa
authored and
fishjojo
committedNov 14, 2022

Commits on Nov 11, 2022

Fix typo in dyallacv2z basis specification

wangenau
authored and
fishjojo
committedNov 11, 2022
Fix typo in augccpwcvdz basis specification (pyscf#1508 ).

susilehtola
authored and
fishjojo
committedNov 11, 2022

Commits on Nov 3, 2022

Merge pull request pyscf#1467 from susilehtola/libxc6_stable
fishjojo
committedNov 3, 2022

Commits on Oct 25, 2022

Update build deps as asked by sunqm.
susilehtola
committedOct 25, 2022