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Commits on Sep 2, 2024

• More efficient PBC-CDERI loading (#2392)

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  chillenb

  and

  sunqm

  authored
  5417cc2

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Commits on Sep 1, 2024

• Fix PBC-TDDFT bugs and improve TDDFT eigenvalue solver (#2382)

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  sunqm

  authored
  2231cec

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• Optimize nuclear hessian (#2241)

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  sunqm

  authored
  d7d062d

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Commits on Aug 29, 2024

• Population analysis for KSCF (#2216)

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  hongzhouye

  and

  sunqm

  committed
  a86ea0b

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• Optimize fft performance (#2276)

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  sunqm

  committed
  44f66cb

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• Add support for fractional coordinates in Cell (#2286)

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  sunqm

  committed
  2ba39a3

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• traceless quadrupole moment implementation for SCF (#2255)

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  chillenb

  authored and

  sunqm

  committed
  af1d2fb

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Commits on Aug 27, 2024

• Fix dump_input order in Cell.build (#2385)

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  sunqm

  authored
  44b2a20

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Commits on Aug 26, 2024

• Improve docstring and other fixes (#2377)

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  sunqm

  authored
  3ca5a34

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• Save cycle count (#1351)

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  kfyharukz

  and

  sunqm

  authored
  b81f4ac

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• add total_cycles in the mf class (#1764)

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  Oceanusity

  and

  sunqm

  authored
  e678ddc

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Commits on Aug 25, 2024

• deallocate memory in libxc interfaces

  

  wxj6000

  authored and

  sunqm

  committed
  e5cf63e

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Commits on Aug 23, 2024

• Rewrite _break_dm_spin_symm (#1841)

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  susilehtola

  and

  sunqm

  authored
  72b045a

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• Fix numpy.unique inverse indices due to NumPy 2.0 API changes

  sunqm

  committed
  c362ba7

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• fix all ruff code C4 warnings

  

  fchapoton

  authored and

  sunqm

  committed
  2b28565

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• Assert non-uniform mesh not being applied to FFT

  sunqm

  committed
  5204c15

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• Fix SGX initialization issue (fix #2065)

  sunqm

  committed
  c238a01

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• Bugs in ECP parser and integral code (fix #2363)

  sunqm

  committed
  b2b236b

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Commits on Aug 21, 2024

• Fix `examples/dft/31-xc_value_on_grid.py` (#2376)

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  matthew-hennefarth

  and

  sunqm

  authored
  57d091e

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• Update tests

  sunqm

  committed
  cd10167

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• Wrong transition dipoles of triplet tddft states (fix #2370)

  sunqm

  committed
  940e9d4

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Commits on Aug 16, 2024

• Enable spin-separated 3-RDMs (#2357)

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  brianz98

  authored
  9c83d8a

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• Improve smearning-ROHF (#2356)

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  sunqm

  authored
  df09359

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• Improve PBC ECP accuracy (#2360)

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  sunqm

  authored
  3cd1b0d

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Commits on Aug 15, 2024

• Fix define_xc example (#2364)

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  sunqm

  authored
  bc36e37

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• Allow scientific notations in libxc.parse_xc (fix #1787)

  sunqm

  committed
  a230db2

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Commits on Aug 12, 2024

• Improve docs and examples (#2359)

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  sunqm

  authored
  b556049

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• Handle high angular momentum basis functions in pbc-GDF (fix #2169)

  sunqm

  committed
  1de6adc

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• Fix DHF dipole moment (#2362)

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  xubwa

  authored
  0affe37

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Commits on Aug 9, 2024

• Fix the transformation matrix of Mole.decontracted_basis (fix #2348)

  sunqm

  committed
  e3e369f

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Commits on Aug 5, 2024

• Updates and bug fixes in the molecular ADC module (#2353)

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  3 peopleauthored
  71d265c

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• Enable pickle serialization (#2269)

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  sunqm

  authored
  1f65ec7

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• Use `self.ci` if set for mcscf (#2342)

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  matthew-hennefarth

  and

  sunqm

  authored
  ab210cd

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• Save CI coefficients for mixed Solver SA CASSCF to Chkfile (#2349)

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  matthew-hennefarth

  authored
  a9c3e40

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• fix kuhf case in convert_to_kscf

  

  yangjunjie0320

  authored and

  sunqm

  committed
  143cf46

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