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Commit Graph

19 Commits

Author SHA1 Message Date
5df44b6b56 Removed Cryptokit
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continuous-integration/drone/push Build is failing
2023-02-24 18:05:45 +01:00
Emmanuel Giner
043543bc15 merged the threshold_sav 2021-12-17 18:32:35 +01:00
4318b0a04b OpenMP nested merged 2021-11-29 10:39:34 +01:00
Emmanuel Giner
9fd26ca1c8 added dav_dressed_ext_rout.irp.f 2021-09-28 00:30:10 +02:00
906d96c4df Simpler installation 2021-07-05 19:14:59 +02:00
bd162a119c Better documentation 2020-12-06 15:58:48 +01:00
5f5b31ccf6 Add TODO 2020-12-04 14:31:05 +01:00
6c6070e818
Travis with stages (#128)
* Travis in stages

* Changed ubuntu to bionic

* updated travis scripts
2020-08-24 14:01:56 +02:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
2db0173057 Merge branch 'master' into dev 2019-07-24 13:17:04 +02:00
4e58fe7576 Typo 2019-07-24 08:12:22 +02:00
a8dbea61d3 Fixed opam installation 2019-07-24 08:11:17 +02:00
2794b889d5 Fixed travis 2019-07-01 12:14:52 +02:00
51f81843a6 Updated documentation 2019-06-15 00:20:35 +02:00
720a63aadf Bubblewrap and libcap install scripts 2019-06-05 17:28:15 +02:00
09eab3db06 Removed core 2019-03-13 15:49:57 +01:00
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
35143c336e Error messages 2019-02-04 13:14:57 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00