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add double hybrid module - #196

Merged

MatthewRHermes merged 103 commits into

pyscf:masterfrom

jeanwsr:dh

Jul 30, 2026

Merged

add double hybrid module#196
MatthewRHermes merged 103 commits into
pyscf:masterfrom
jeanwsr:dh

Commits on May 7, 2021
- initialize utilities and basic class
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  committed
  176f820
Commits on May 10, 2021
- finished energy evaluation
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  eff8402
- finished response density and dipole
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Commits on May 11, 2021
- finished gradient
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- finished polarizability
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Commits on May 14, 2021
- refactor and add edge test
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- add test cases
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Commits on May 16, 2021
- xdh unrestricted energy
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- xdh unrestricted dipole
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Commits on May 17, 2021
- unrestricted polarizability
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  0867166
Commits on May 19, 2021
- unrestricted gradient
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  9e915d8
- remove unnecessary imports
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  fc93de4
Commits on May 20, 2021
- set restart (very experimental! not reliable)
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  560aa90
- fixed unrestricted batched algorithm correctness
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  9e16dfe
- fixed unrestricted gradient batched algorithm correctness (ultra simple ;)
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  1580a61
- fixed unrestricted polar batched algorithm correctness
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- add alternatives for gradient
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Commits on May 21, 2021
- update todo list for further amendment of program
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  committed
  1c0aeb1
- try to do some efficiency update ...
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  adca80a
Commits on May 22, 2021
- efficiency of transpose for biorthogonal excitation tensor update
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  12ebeff
- efficiency of transpose for derivative of MO cderi
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  60425ce
- udf timing
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  a7f4730
- == roll back alternatives ==
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  593bf13
- update transpose in unrestricted case
  ajz34
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  0684a35
- accelerate non-consistent calculation by tagging mo_coeff to dm
  ajz34
  committed
  b4fc6f3
Commits on May 23, 2021
- give a way to return to the base method
  ajz34
  committed
  bae0217
- update hybridtensor updating logic
  ajz34
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  d8b2a76
- geometric optimize is available
  ajz34
  committed
  9bc4c56
Commits on May 24, 2021
- API update to allow pyscf.dh as pyscf extension
  ajz34
  committed
  506b788
Commits on May 27, 2021
- support of xDH@B3LYP functionals (lrc-XYG3 series not included)
  ajz34
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  b7a086a
- update setup, readme, two functionals
  ajz34
  committed
  ad9d46f
Commits on May 28, 2021
- try to change gradient_gga to pyscf approach
  ajz34
  committed
  bee7897
- fixed restricted gradient self.grad_gga value
  ajz34
  committed
  2ba2fd9
Commits on May 31, 2021
- tested libxc, now shows correct polar values for XYG3
  ajz34
  committed
  8544562
- Add support of Grimme's D3 dispersion and serval functionals to energy, gradient
  ajz34
  committed
  0d7ef6d
Commits on Jun 1, 2021
- switch off t_ijab evaluation in energy for non-PT2 functionals; properties still evaluates t_ijab
  ajz34
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  a5bcc3d
- non-consistent no-PT2 polarizability updated
  ajz34
  committed
  3cdc82a
- non-consistent no-PT2 gradient updated
  ajz34
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  092dd00
- non-consistent no-PT2 unrestricted gradient updated
  ajz34
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  77643db
- non-consistent no-PT2 unrestricted polar updated
  ajz34
  committed
  f829a27
- SCR3 should be calculated before aux_ri comes
  ajz34
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  8760735
- change the logic of udh dferi evaluation
  ajz34
  committed
  e96c9f6
Commits on Jun 6, 2021
- fix unrestricted occ code
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  0ea2f2e
- fix unrestricted occ code
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  fa82c40
Commits on Feb 5, 2022
- move dftd3 into try; fix examples
  
  jeanwsr
  authored and
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  committed
  fcc9fe2
Commits on Apr 19, 2022
- add 2 fnal; fix typo for dsdpbeb95 param
  
  jeanwsr
  authored and
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  committed
  4b4e3da
Commits on Jan 31, 2023
- accommodate to current pyscf 2.1
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  committed
  59c75ec
Commits on Jul 9, 2026
- Add 'pyscf/dh/' from commit '59c75ec892b29032e35f9199fd43846b79d50fb8'
  jeanwsr
  committed
  4b716c8
- clean
  jeanwsr
  committed
  e11ad3c
- use xccode
  jeanwsr
  committed
  3091fe8
- add test
  jeanwsr
  committed
  a972c69
- lint
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- include json
  jeanwsr
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  f67bdce
- lint
  jeanwsr
  committed
  4ea51b5
- clean
  jeanwsr
  committed
  b491fe6
- add mp2_backend
  jeanwsr
  committed
  5a5ab83
- refactor
  jeanwsr
  committed
  52e821b
Commits on Jul 10, 2026
- add grad, dipole test
  jeanwsr
  committed
  099f8c9
- fix polar
  jeanwsr
  committed
  293c972
- rename wrapper
  jeanwsr
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- mark unsupported
  jeanwsr
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  7be3d46
- fix os; move xccode
  jeanwsr
  committed
  c7ff0d7
- add to_dh; add examples
  jeanwsr
  committed
  116ff33
- fix tests
  jeanwsr
  committed
  47f0bf8
- update examples [ci skip]
  jeanwsr
  committed
  0bff25d
- hardcode ref of num diff
  jeanwsr
  committed
  65628d7
Commits on Jul 11, 2026
- update examples
  jeanwsr
  committed
  756087c
- update examples
  jeanwsr
  committed
  e418cd1
- remove cc
  jeanwsr
  committed
  23268a1
- refactor
  jeanwsr
  committed
  689d77c
Commits on Jul 12, 2026
- refactor grad
  jeanwsr
  committed
  1eb52dd
- fix test
  jeanwsr
  committed
  754b39f
- improve d3, mp2(os,ss) support
  jeanwsr
  committed
  28a3129
- add libxc param support
  jeanwsr
  committed
  a1fb847
- add xc describe
  jeanwsr
  committed
  56793c3
- refactor dh
  jeanwsr
  committed
  ccb2449
- refactor dh
  jeanwsr
  committed
  a12069e
- add dm example
  jeanwsr
  committed
  65b60c8
- add authors
  jeanwsr
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  8d1b621
- use pyscf convention for nuc_grad_method
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  5986e82
- fix mistake [ci skip]
  jeanwsr
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  d8ef397
Commits on Jul 13, 2026
- use base method
  jeanwsr
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  611c883
- more tests
  jeanwsr
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  7d71158
- small fix
  jeanwsr
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  f6ab665
- copy mf_s
  jeanwsr
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  2635ac6
- fix extra test
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  e051e79
Commits on Jul 14, 2026
- Merge branch 'master' of github.com:pyscf/pyscf-forge into dh
  jeanwsr
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  1f51984
- use None
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  ab97b60
- add citation
  jeanwsr
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  6da6ff2
- remove some impure fn
  jeanwsr
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  9196c24
- remove more impure fn
  jeanwsr
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  6a39b28
- simplify
  jeanwsr
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  d8e50fb
- pure _prepare_pt2
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  8c2d0c3
- simplify
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  committed
  c1cf6e1
Commits on Jul 15, 2026
- pure jk
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  committed
  99c5dff
- pure pt2
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- pure polar
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  5a8a0a0
- pure polar
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  a66591d
Commits on Jul 16, 2026
- improve libxc param support
  jeanwsr
  committed
  3890ad6
- remove unused import
  jeanwsr
  committed
  28f1786
- clean [ci skip]
  jeanwsr
  committed
  0fa3f27
Commits on Jul 21, 2026
- update comments in example
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  committed
  faa5414
Commits on Jul 27, 2026
- Merge branch 'master' of github.com:pyscf/pyscf-forge into dh
  jeanwsr
  committed
  e9818be

Commits

Commits on May 7, 2021

Commits on May 10, 2021

Commits on May 11, 2021

Commits on May 14, 2021

Commits on May 16, 2021

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Commits on May 24, 2021

Commits on May 27, 2021

Commits on May 28, 2021

Commits on May 31, 2021

Commits on Jun 1, 2021

Commits on Jun 6, 2021

Commits on Feb 5, 2022

Commits on Apr 19, 2022

Commits on Jan 31, 2023

Commits on Jul 9, 2026

Commits on Jul 10, 2026

Commits on Jul 11, 2026

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Commits on Jul 13, 2026

Commits on Jul 14, 2026

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Commits on Jul 16, 2026

Commits on Jul 21, 2026

Commits on Jul 27, 2026