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Commit Graph

791 Commits

Author SHA1 Message Date
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
f6e5b4aeef
Delete mo_energy_expval.irp.broken 2019-02-18 15:05:38 +01:00
489f9bd969 Fixed hf_energy 2019-02-06 16:49:32 +01:00
2016edd734 Added test 2019-02-05 22:15:29 +01:00
9babb038dc Fixed davidson ZMQ termination 2019-02-05 18:44:03 +01:00
5a8a4fb37e Fixed wrong Assert 2019-02-05 18:31:11 +01:00
e7267463c8 Fixed u0Hu0 2019-02-05 12:02:50 +01:00
60255980e9 Mono -> Single 2019-02-04 23:51:09 +01:00
37fe028626 Fixed travis 2019-02-04 23:23:08 +01:00
75b50cf4d6 Fixed Travis 2019-02-04 19:33:15 +01:00
acab743773 Distributed only when Ndet > 100 000 2019-02-04 18:21:21 +01:00
f37f7ae87a Removed SOP as default 2019-02-04 15:40:24 +01:00
df3a4fce2b Optimized communications 2019-02-04 13:20:24 +01:00
dd14a4f50d Better handling of pt2 tasks 2019-02-03 17:30:28 +01:00
ca26262907 Type error in sending 2019-01-31 17:57:36 +01:00
e62dd629c4 Longer tasks 2019-01-31 17:43:06 +01:00
d76f39527d Update mini in slaves 2019-01-31 17:28:54 +01:00
8bd05b2c3f Asynchronous ZMQ 2019-01-31 17:23:47 +01:00
3cf722374b Improved openmp in selection 2019-01-31 11:57:46 +01:00
9b0d38fb7b Reduced RAM in pt2 slaves 2019-01-31 11:26:13 +01:00
4289859204 Introduced HF denominator 2019-01-31 11:20:17 +01:00
55baae2e11 Doc 2019-01-30 17:23:49 +01:00
876c9d5fb4 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop 2019-01-30 11:11:34 +01:00
7521d3da46 Folder -> directory 2019-01-29 23:10:00 +01:00
8f4450f8c5 Reduced ZMQ buffers 2019-01-29 21:48:59 +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
0c88a04ec8 Tuned pt2_F 2019-01-28 12:46:08 +01:00
89d3f6312d Fixing Davidson 2019-01-27 22:43:44 +01:00
29ec5aeea3 Fixed tests 2019-01-27 22:12:25 +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
de1ea90b1e Fixed memory in pt2 slaves 2019-01-26 10:56:39 +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
f830999041 Included documentation 2019-01-25 14:54:38 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00