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Commits on Jan 31, 2023

• version update notes

  ajz34

  committedJan 31, 2023
  2ac67ac

• accommodate to current pyscf 2.1

  ajz34

  committedJan 31, 2023
  4e8091c

Commits on Apr 19, 2022

• add 2 fnal; fix typo for dsdpbeb95 param

  

  hebrewsnabla

  authored and

  ajz34

  committedApr 19, 2022
  2732edd

Commits on Feb 5, 2022

• move dftd3 into try; fix examples

  

  hebrewsnabla

  authored and

  ajz34

  committedFeb 5, 2022
  34e9e1d

Commits on Jan 8, 2022

• update example and comments

  

  hebrewsnabla

  authored and

  ajz34

  committedJan 8, 2022
  3d5cf25

• fix a lot of bugs

  

  hebrewsnabla

  authored and

  ajz34

  committedJan 8, 2022
  0b2711a

• add pbcdh

  

  hebrewsnabla

  authored and

  ajz34

  committedJan 8, 2022
  76b819e

• add pbcdh

  

  hebrewsnabla

  authored and

  ajz34

  committedJan 8, 2022
  e892d89

Commits on Nov 23, 2021

• workflow: test by change setup.py

  ajz34

  committedNov 23, 2021
  407fac2

Commits on Jun 6, 2021

• fix unrestricted occ code

  ajz34

  committedJun 6, 2021
  4a1a1be

• fix unrestricted occ code

  ajz34

  committedJun 6, 2021
  b822ebb

Commits on Jun 1, 2021

• change the logic of udh dferi evaluation

  ajz34

  committedJun 1, 2021
  bde21a6

• SCR3 should be calculated before aux_ri comes

  ajz34

  committedJun 1, 2021
  61d78aa

• non-consistent no-PT2 unrestricted polar updated

  ajz34

  committedJun 1, 2021
  779b2b3

• non-consistent no-PT2 unrestricted gradient updated

  ajz34

  committedJun 1, 2021
  c152f80

• non-consistent no-PT2 gradient updated

  ajz34

  committedJun 1, 2021
  803ff9d

• non-consistent no-PT2 polarizability updated

  ajz34

  committedJun 1, 2021
  3620dbc

• switch off t_ijab evaluation in energy for non-PT2 functionals; properties still evaluates t_ijab

  ajz34

  committedJun 1, 2021
  37f3e42

Commits on May 31, 2021

• Add support of Grimme's D3 dispersion and serval functionals to energy, gradient

  ajz34

  committedMay 31, 2021
  2599a5c

• tested libxc, now shows correct polar values for XYG3

  ajz34

  committedMay 31, 2021
  273628f

Commits on May 28, 2021

• fixed restricted gradient self.grad_gga value

  ajz34

  committedMay 28, 2021
  cf25a38

• try to change gradient_gga to pyscf approach

  ajz34

  committedMay 28, 2021
  2c70bdb

Commits on May 27, 2021

• I tagged the wrong version...

  ajz34

  committedMay 27, 2021
  3bec90a

• update setup, readme, two functionals

  ajz34

  committedMay 27, 2021
  e442061

• support of xDH@B3LYP functionals (lrc-XYG3 series not included)

  ajz34

  committedMay 27, 2021
  fd19e3e

Commits on May 24, 2021

• API update to allow pyscf.dh as pyscf extension

  ajz34

  committedMay 24, 2021
  4dcfc55

Commits on May 23, 2021

• geometric optimize is available

  ajz34

  committedMay 23, 2021
  07d23f6

• update hybridtensor updating logic

  ajz34

  committedMay 23, 2021
  a934d28

• give a way to return to the base method

  ajz34

  committedMay 23, 2021
  5386b0c

Commits on May 22, 2021

• accelerate non-consistent calculation by tagging mo_coeff to dm

  ajz34

  committedMay 22, 2021
  1ed9f1c

• update transpose in unrestricted case

  ajz34

  committedMay 22, 2021
  e3a01eb

• == roll back alternatives ==

  ajz34

  committedMay 22, 2021
  ad9c2c3

• udf timing

  ajz34

  committedMay 22, 2021
  347c93e

• efficiency of transpose for derivative of MO cderi

  ajz34

  committedMay 22, 2021
  7943e50

• efficiency of transpose for biorthogonal excitation tensor update

  ajz34

  committedMay 22, 2021
  8ae4412

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