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Commits on Dec 28, 2024

• Add pickle serialization (#294)

  Show description for 177fb05
  

  sunqm

  and

  Qiming Sun

  authored
  177fb05

Commits on Dec 24, 2024

• pbc.df.ft_ao on GPU (#291)

  Show description for 9d28f26
  

  sunqm

  and

  Qiming Sun

  authored
  9d28f26

Commits on Dec 23, 2024

• Remove a CI job that never runs. (#293)

  sunqm

  authored
  632c563

Commits on Dec 19, 2024

• Change license to Apache2 (#277)

  Show description for 97427ba
  sunqm

  authored
  97427ba

Commits on Dec 17, 2024

• Fix numerical instability in complex-valued TDHF diagonalization (#288)

  sunqm

  authored
  cb55121

Commits on Dec 11, 2024

• Optimize hessian (#265)

  Show description for 010ca2d
  

  sunqm

  and

  Qiming Sun

  authored
  010ca2d

• More PBC modules (#264)

  Show description for 4386b44
  

  3 peopleauthored
  4386b44

Commits on Dec 6, 2024

• Automatically apply SCF initial guess from existing wavefunction (#269)

  Show description for 56f4378
  

  sunqm

  and

  Qiming Sun

  authored
  56f4378

• Fix smd initialization (#273)

  sunqm

  authored
  894cd95

Commits on Nov 21, 2024

• Add new TDDFT linear response solver for real Hamiltonian (#254)

  Show description for c784039
  

  sunqm

  and

  Qiming Sun

  authored
  c784039

Commits on Nov 19, 2024

• Add spin-flip TDDFT (#249)

  Show description for ce3de23
  

  sunqm

  and

  Qiming Sun

  authored
  ce3de23

• Add second order SCF (#251)

  Show description for 57ae688
  

  3 peopleauthored
  57ae688

Commits on Nov 16, 2024

• Initialize PBC-HF modules (#246)

  Show description for 7afcd2a
  

  sunqm

  and

  Qiming Sun

  authored
  7afcd2a

Commits on Nov 13, 2024

• Support complex128 arrays in cupy_helper.contract function (#245)

  Show description for ec72d46
  

  sunqm

  and

  Qiming Sun

  authored
  ec72d46

Commits on Nov 11, 2024

• Optimize DF-TDA by using the MO-based DF.get_jk implementation (#239)

  Show description for a5d7757
  

  sunqm

  and

  Qiming Sun

  authored
  a5d7757

Commits on Nov 8, 2024

• Add J engine using MD algorithm (#225)

  Show description for 4ff9f04
  

  3 peopleauthored
  4ff9f04

• TDA and TDDFT for molecular HF and DFT (#236)

  Show description for 31cc92f
  

  sunqm

  and

  Qiming Sun

  authored
  31cc92f

Commits on Nov 1, 2024

• Update jk tests due to rounding error (#231)

  sunqm

  authored
  7b84876

Commits on Oct 30, 2024

• 1.1 Release (#228)

  Show description for 2cdca60
  

  3 peopleauthored
  2cdca60

Commits on Oct 29, 2024

• GPU kernel for analytical hessian (#227)

  Show description for 9380efc
  

  sunqm

  and

  Qiming Sun

  authored
  9380efc

Commits on Oct 28, 2024

• Optimize nuclear gradients using new Rys kernel (#224)

  Show description for 6bfbc87
  

  3 peopleauthored
  6bfbc87

Commits on Oct 11, 2024

• New Rys kernel (#221)

  Show description for ed993be
  

  3 peopleauthored
  ed993be

Commits on Jun 20, 2024

• Add ruff checks (#172)

  Show description for 11461e1
  sunqm

  authored
  11461e1

• Handle setuptools 70 (#171)

  sunqm

  authored
  cdf9a7d

Commits on Apr 29, 2024

• subclass dft.KohnSham from pyscf (#141)

  sunqm

  authored
  f979712

Commits on Feb 18, 2024

• Add an FCI solver fci.direct_spin1 (#109)

  Show description for 5d038c0
  sunqm

  authored
  5d038c0

Commits on Feb 6, 2024

• cutensor import error

  sunqm

  committed
  b1de025

Commits on Feb 2, 2024

• CCSD incore (#93)

  Show description for e281d9b
  sunqm

  authored
  e281d9b

Commits on Jan 30, 2024

• Refactoring HF and DFT modules; Add CONTRIBUTING.md (#91)

  Show description for e5215d2
  sunqm

  authored
  e5215d2

Commits on Jan 11, 2024

• zero-copy np arrays (#76)

  Show description for 6cf2ee3
  sunqm

  authored
  6cf2ee3

Commits on Oct 18, 2023

• Refactor _DFHF class. Add tests for to_cpu (#46)

  Show description for 7c343e4
  

  sunqm

  and

  wxj6000

  authored
  7c343e4

Commits on Oct 16, 2023

• Fix packages in setup.py

  sunqm

  committed
  9eab37c

• Remove unrelated packages from wheel

  sunqm

  committed
  0abb834

• fix libxc wheel

  sunqm

  committed
  036f9bc

• cuda12 for libxc wheel

  sunqm

  committed
  ca953ed

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