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qp2
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33 Commits

Author SHA1 Message Date
Anthony Scemama 92a3ecae45 Fix propagation of error codes in qp command 2024-03-05 15:39:57 +01:00
Anthony Scemama aa9ad710a9 add lib64 to library_path 2023-10-19 17:42:27 +02:00
Anthony Scemama 0aed20f53a Fixed previous commit 2023-07-12 12:04:42 +02:00
Anthony Scemama 3c89e9d88d Fixed qp set_file 2023-07-12 11:50:34 +02:00
Anthony Scemama 3aae1dbf77 fix completion in qp set_file 2023-05-12 16:07:09 +02:00
Yann Damour f475446d9d Improved qp command 2023-04-14 16:35:06 +02:00
Anthony Scemama 5f817af805 Fix compilation with OCaml 4220e2cb9b
continuous-integration/drone/push Build is failing Details
2023-02-06 13:55:46 +01:00
Anthony Scemama dc42b639af Minor changes 2022-01-28 20:50:10 +01:00
Emmanuel Giner ad420470ac
Merge pull request #173 from QuantumPackage/dev 
Dev
 2021-09-22 16:37:50 +02:00
Emmanuel Giner 2541f1c38f Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2021-07-22 23:29:53 +02:00
Emmanuel Giner 4342169da8 added no_ov_natorb 2021-07-22 23:29:13 +02:00
Anthony Scemama 8aa28ba22a Added CFLAGS 2021-07-07 17:08:48 +02:00
Anthony Scemama d1383a487a Added pkgconfig variable 2021-07-07 17:08:15 +02:00
Anthony Scemama 4a20c5d284 Update modules 2021-07-05 19:19:45 +02:00
Anthony Scemama 49fc21a9fa configure 2021-07-05 16:53:34 +02:00
Anthony Scemama 11f2bd400a Simplified ocaml installation 2021-07-05 15:37:33 +02:00
Anthony Scemama 1dc2350b32 revert etc/local.rc 2021-05-19 18:43:48 +02:00
Anthony Scemama bb0743ac1e Updated IRPF90 2021-05-19 18:38:11 +02:00
mveril 9899ccc984 Fix use python3 instead of python2 to run hello.py 2021-04-22 17:15:27 +02:00
Anthony Scemama bae22bd940 Update irpf90 2020-12-06 17:03:10 +01:00
Anthony Scemama faa66ecb35 IRPF90 version 2020-12-05 17:03:04 +01:00
Anthony Scemama ab9cef136a Removed etc/ninja 2020-12-04 10:49:39 +01:00
Anthony Scemama 3ea456b20d Fixed #97 2020-04-14 15:09:34 +02:00
Anthony Scemama 79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
Anthony Scemama 28578c0562 use zmq_f77_free.h 2020-03-05 08:51:39 +01:00
Anthony Scemama 1bf836d4a3
Bugfix (#67) 
* Fixing opam installation

* Fixed 6-31 basis sets

* Bug in quickstart

* Use irpf90 v1.7.6

* Fix IRPF90 Path
 2019-10-21 15:00:36 +02:00
Anthony Scemama 186ca2434f Fixed local.rc 2019-05-15 16:02:41 +02:00
Emmanuel Giner LCT cc578279e7 added rotate mos 2019-05-09 23:58:36 +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 2c4aa08edb Fixing qp_export 2019-01-26 01:48:32 +01:00
Anthony Scemama 2172a8cc3f Fixed qp_export 2019-01-26 00:56:59 +01:00
Anthony Scemama f830999041 Included documentation 2019-01-25 14:54:38 +01:00
Anthony Scemama 24d9745056 Initial commit 2019-01-25 11:39:31 +01:00