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qp2
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19 Commits

Author SHA1 Message Date
Anthony Scemama b22c835ec8 Add nthreads_pt2 to (T) 2024-04-03 16:59:15 +02:00
Anthony Scemama 6b4b7afbe4
Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00
Anthony Scemama 0242e9c376 Changed formats E to ES
continuous-integration/drone/push Build is failing Details
2023-07-04 22:17:31 +02:00
Anthony Scemama 6a53e44e9b Fast MKL on AMD 2023-07-04 01:43:44 +02:00
Anthony Scemama caa11f20ea Fixed singles when no beta exc
continuous-integration/drone/push Build is failing Details
2023-06-10 11:56:07 +02:00
Anthony Scemama 7a6598f6dd Fix oom killer on MacOS 2023-04-18 12:33:27 +02:00
Anthony Scemama b51679b35e Fix zcat 2023-04-18 11:23:20 +02:00
Anthony Scemama 5b6ecfa564 Improve thread-safety
continuous-integration/drone/push Build was killed Details
2023-04-17 17:03:16 +02:00
Anthony Scemama 25c50aab59 Improving PT2 2022-03-09 10:23:27 +01:00
Anthony Scemama e767d52725 Avoid possible divisions by zero 2020-12-08 22:33:52 +01:00
Anthony Scemama ceeef553b1 Increased size of strings 2020-05-15 14:53:55 +02:00
Emmanuel Giner c4ded9dcfb added basis correction and test 2020-04-06 15:06:16 +02:00
Anthony Scemama 56cd9239fd
Merge pull request #76 from QuantumPackage/features_emsl 
Features emsl
 2020-02-12 14:39:15 -06:00
Anthony Scemama a812993d8c Fixed tests 2020-02-05 11:48:44 +01:00
Anthony Scemama cc5543d5bf Dynamic Davidson threshold 2019-11-26 10:22:07 +01:00
Emmanuel Giner LCT 40239f100c Merge alors 2019-10-24 13:56:53 +02:00
Anthony Scemama 3763767f77 Fix bug with deterministic PT2 2019-07-09 13:40:06 +02:00
Anthony Scemama 49e9488f62
Develop (#10) 
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison
 2019-02-22 19:19:58 +01:00
Anthony Scemama 24d9745056 Initial commit 2019-01-25 11:39:31 +01:00