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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-06 13:33:37 +01:00
Commit Graph

20 Commits

Author SHA1 Message Date
8709ea8202 Fixed triplet 2019-03-20 13:39:04 +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
9babb038dc Fixed davidson ZMQ termination 2019-02-05 18:44:03 +01:00
e7267463c8 Fixed u0Hu0 2019-02-05 12:02:50 +01:00
60255980e9 Mono -> Single 2019-02-04 23:51:09 +01:00
acab743773 Distributed only when Ndet > 100 000 2019-02-04 18:21:21 +01:00
dd14a4f50d Better handling of pt2 tasks 2019-02-03 17:30:28 +01:00
8bd05b2c3f Asynchronous ZMQ 2019-01-31 17:23:47 +01:00
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
7fc9d2540f Fixing travis 2019-01-28 22:01:50 +01:00
c35594edd3 Fixing Davidson 2019-01-28 13:00:59 +01:00
89d3f6312d Fixing Davidson 2019-01-27 22:43:44 +01:00
dcbce52da1 Fixed Davidson 2019-01-27 21:58:36 +01:00
cd79047f1c Fixing Davidson 2019-01-27 19:04:20 +01:00
318b1af239 Fixing Davidson 2019-01-26 19:13:31 +01:00
f1e14f0851 Fixing Davidson 2019-01-26 12:37:25 +01:00
63fcb619aa Fixing MPI Davidson 2019-01-26 11:29:57 +01:00
263b724e1a Fixing large parallel runs 2019-01-26 10:34:22 +01:00
0992b52dcf Added error messages in davidson slave 2019-01-25 17:02:44 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00