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v3.5.1

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@hongriTianqi hongriTianqi released this 15 Jan 08:12
· 1056 commits to develop since this release
8c9ea51

Feature

  • Feature: Quasiatomic Orbital (QO) implement - immediate by @kirk0830 in #3236
  • Feature: autoset efield related parameters by @YuLiu98 in #3432
  • add note if no INPUT_PARAMETERS in INPUT card by @Satinelamp in #3407
  • Refactor&Feature: add default value controlling decimal length of output for out_mat_hs 1 case and expose user control keyword out_ndigits by @kirk0830 in #3377
  • Feature: Pythonization of Two-Center Integral Module by @jieli-matrix in #3349
  • Feature: enable using spherical Bessel coefficients as an alternative to numerical atomic orbital file by @jinzx10 in #3404
  • Feature: support list input parse and multiple values for bessel_nao_rcut by @kirk0830 in #3454
  • Feature: support QO can be installed like python setup.py install and use as import abacus2qo by @kirk0830 in #3463
  • Feature: support precision control for out_mat_hs keyword and default value set to 8 by @kirk0830 in #3468
  • Feature & Refactor: write XC matrix in KS-wfc representation and unify matrix-writing functions by @maki49 in #3441
  • Feature: Add CUDA support for stress_mgga function by @denghuilu in #3474
  • Feature: Autoset a finite magmon if STRU does not specify a finite one by @WHUweiqingzhou in #3453
  • Feature: Add rocm implementation for mgga by @denghuilu in #3479
  • Feature: add cg method for lcao basis by @haozhihan in #3473
  • Feature&Refactor: multiple values input now is supported by QO by @kirk0830 in #3483

Refactor

  • Refactor: delete tmp files in md/relax by @YuLiu98 in #3427
  • Refactor: Exx_LRI::cal_exx_elec(Ds) by @PeizeLin in #3429
  • Refactor: move rho_mag from Charge into Charge_Mixing, making them independent of each other by @WHUweiqingzhou in #3435
  • Refactor:Support custom HexxR to OperatorEXX by @maki49 in #3470

Bug fix

Test

Documentation

Full Changelog: v3.5.0...v3.5.1