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v1j4y-patch-2

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2435af3e45

Update quickstart.rst Anthony Scemama 2019-02-21 10:36:06 +01:00
ec94d7f4ef

Update links.rst Anthony Scemama 2019-02-21 10:18:26 +01:00
23f4b8087c

Update e_xc_new_func.irp.f Anthony Scemama 2019-02-21 10:05:57 +01:00
0172523e59

Update README.rst Anthony Scemama 2019-02-21 10:04:56 +01:00
2783eabec3

Merge branch 'develop' into develop-manus Anthony Scemama 2019-02-21 09:33:21 +01:00
c702cd64c7

Merge branch 'master' into develop-manus Anthony Scemama 2019-02-21 09:28:50 +01:00
e347ea6303 Fixed bug with zero beta electrons Anthony Scemama 2019-02-20 11:24:38 +01:00
ee20f8ede1 bug fixed by peter eginer 2019-02-18 15:11:17 +01:00
f6e5b4aeef

Delete mo_energy_expval.irp.broken Anthony Scemama 2019-02-18 15:05:38 +01:00
667ad773f9 Comments in selection Anthony Scemama 2019-02-14 23:13:23 +01:00
1e35816a61 merged eginer 2019-02-11 21:03:44 +01:00
598cae71cf fixed the vxc smashed for pbe sr and normal eginer 2019-02-11 21:02:02 +01:00
f618ae125a fixed potential pbe eginer 2019-02-11 20:30:20 +01:00
025ecdf405 trying to improve sr PBE eginer 2019-02-11 19:38:31 +01:00
0e530b9ad3 improved pot pbe eginer 2019-02-11 18:39:43 +01:00
a298349f8a fixed DFT potential for n_states gt 1 eginer 2019-02-11 17:04:44 +01:00
bdb1a76855 Merge branch 'master' of https://github.com/QuantumPackage/qp2 eginer 2019-02-11 15:52:59 +01:00
5839f66aad modif TODO eginer 2019-02-11 15:52:49 +01:00
0aa10ac979 Fixed completion in qp_create Anthony Scemama 2019-02-11 10:45:16 +01:00
407ab27ff2 Added variance_max Anthony Scemama 2019-02-11 10:44:52 +01:00
d82042182a Typos Anthony Scemama 2019-02-08 09:43:56 +01:00
7ea7b9e5d2 Tutorials Anthony Scemama 2019-02-07 10:03:34 +01:00
ee63bd019d Doc Anthony Scemama 2019-02-06 18:24:51 +01:00
f1fe33a8fb improved qp_e_conv_fci eginer 2019-02-06 18:22:08 +01:00
e11b04e519 Added gmp installation in configure Anthony Scemama 2019-02-06 18:12:13 +01:00
1097b4489b Thesis Yann Anthony Scemama 2019-02-06 17:41:34 +01:00
489f9bd969 Fixed hf_energy Anthony Scemama 2019-02-06 16:49:32 +01:00
c3aa9dbe3b Merge branch 'master' into develop eginer 2019-02-06 15:30:18 +01:00
977ccbad29 merge eginer 2019-02-06 15:29:28 +01:00
4759309d11 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop eginer 2019-02-06 15:27:59 +01:00
2016edd734 Added test Anthony Scemama 2019-02-05 22:15:29 +01:00
9babb038dc Fixed davidson ZMQ termination Anthony Scemama 2019-02-05 18:44:03 +01:00
5a8a4fb37e Fixed wrong Assert Anthony Scemama 2019-02-05 18:31:11 +01:00
0a71ad75e7 Video FCI Anthony Scemama 2019-02-05 17:07:20 +01:00
379f5c71a2 Video FCI Anthony Scemama 2019-02-05 16:57:51 +01:00
aeca459c19 Fixed Anthony Scemama 2019-02-05 16:55:58 +01:00
52ed9d38aa post Anthony Scemama 2019-02-05 16:53:36 +01:00
79ec39e324 Tutorials page Anthony Scemama 2019-02-05 16:48:17 +01:00
14f7910ec5 Update Manu Anthony Scemama 2019-02-05 16:34:24 +01:00
92662b692c Update Manu Anthony Scemama 2019-02-05 16:32:59 +01:00
e7267463c8 Fixed u0Hu0 Anthony Scemama 2019-02-05 12:02:50 +01:00
60255980e9 Mono -> Single Anthony Scemama 2019-02-04 23:51:09 +01:00
37fe028626 Fixed travis Anthony Scemama 2019-02-04 23:23:08 +01:00
6ffdccb26d added source/programmers_guide/new_ks.rst eginer 2019-02-04 19:43:39 +01:00
75b50cf4d6 Fixed Travis Anthony Scemama 2019-02-04 19:33:15 +01:00
54c4b15324 Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop Anthony Scemama 2019-02-04 18:29:02 +01:00
acab743773 Distributed only when Ndet > 100 000 Anthony Scemama 2019-02-04 18:21:21 +01:00
44b9318bae added README.rst in new_functionals eginer 2019-02-04 16:13:42 +01:00
915217bc15 Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop Anthony Scemama 2019-02-04 15:43:42 +01:00
ba3c3ab7e1 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop Anthony Scemama 2019-02-04 15:40:32 +01:00
f37f7ae87a Removed SOP as default Anthony Scemama 2019-02-04 14:43:30 +01:00
7deb62cb4a Merge olympe:qp2 into develop Anthony Scemama 2019-02-04 13:17:59 +01:00
df3a4fce2b Optimized communications Anthony Scemama 2019-02-04 13:20:24 +01:00
35143c336e Error messages Anthony Scemama 2019-02-04 13:14:57 +01:00
981b563177 added dft_one_e/README.rst eginer 2019-02-04 13:14:05 +01:00
9befba4a9e web Anthony Scemama 2019-02-04 10:47:14 +01:00
8ee4e8fb56 Added new tutorial Anthony Scemama 2019-02-04 10:34:08 +01:00
dd14a4f50d Better handling of pt2 tasks Anthony Scemama 2019-02-03 17:30:28 +01:00
e41e34be58 Merge branch 'develop' into develop_manu eginer 2019-02-01 16:29:52 +01:00
ca26262907 Type error in sending Anthony Scemama 2019-01-31 17:57:36 +01:00
e62dd629c4 Longer tasks Anthony Scemama 2019-01-31 17:43:06 +01:00
d76f39527d Update mini in slaves Anthony Scemama 2019-01-31 17:28:54 +01:00
8bd05b2c3f Asynchronous ZMQ Anthony Scemama 2019-01-31 17:23:47 +01:00
3cf722374b Improved openmp in selection Anthony Scemama 2019-01-31 11:57:46 +01:00
9b0d38fb7b Reduced RAM in pt2 slaves Anthony Scemama 2019-01-31 11:26:13 +01:00
97361aaf17 Merge olympe:qp2 into develop Anthony Scemama 2019-01-31 11:20:27 +01:00
4289859204 Introduced HF denominator Anthony Scemama 2019-01-31 11:20:17 +01:00
ecaa190f63 Merge branch 'develop' into develop_manu eginer 2019-01-30 18:38:08 +01:00
1ae6af7ce3 changed the configure eginer 2019-01-30 18:28:52 +01:00
34fae6be69

Merge branch 'master' into develop Anthony Scemama 2019-01-30 17:28:15 +01:00
55baae2e11 Doc Anthony Scemama 2019-01-30 17:23:49 +01:00
ab5fd75524 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop eginer 2019-01-30 11:47:08 +01:00
a20dfdee69 changed the configure to add new functionals eginer 2019-01-30 11:43:36 +01:00
876c9d5fb4 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop Anthony Scemama 2019-01-30 11:11:34 +01:00
7521d3da46 Folder -> directory Anthony Scemama 2019-01-29 23:10:00 +01:00
8f4450f8c5 Reduced ZMQ buffers Anthony Scemama 2019-01-29 21:48:59 +01:00
9762b51df5 added new feature for new dft functionals eginer 2019-01-29 18:49:25 +01:00
8e6603c85a Forgot files Anthony Scemama 2019-01-29 18:27:54 +01:00
f4bff28cd1 Warnings in documentation Anthony Scemama 2019-01-29 15:40:00 +01:00
3315d9855d added dft_one_e eginer 2019-01-29 16:13:43 +01:00
dd5a451679 corrected the laplacians of aos eginer 2019-01-29 16:08:28 +01:00
83d6f01dde Text Anthony Scemama 2019-01-29 14:06:36 +01:00
1ff408a900 Added Manu's video Anthony Scemama 2019-01-29 14:03:58 +01:00
b5e7ed76e7 SCF -> scf Anthony Scemama 2019-01-28 22:03:18 +01:00
7fc9d2540f Fixing travis Anthony Scemama 2019-01-28 22:01:50 +01:00
2a98bc5d39 fixed laplacian of aos eginer 2019-01-28 15:58:44 +01:00
c35594edd3 Fixing Davidson Anthony Scemama 2019-01-28 13:00:59 +01:00
e8c0ba6ca0 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop Anthony Scemama 2019-01-28 12:46:28 +01:00
0c88a04ec8 Tuned pt2_F Anthony Scemama 2019-01-28 11:51:38 +01:00
102084fa59 Add support for symbolic link which target qpsh mveril 2019-01-27 18:22:18 +01:00
ef5c0357d7 Add support for symbolic link which target qpsh mveril 2019-01-27 18:22:18 +01:00
89d3f6312d Fixing Davidson Anthony Scemama 2019-01-27 22:43:44 +01:00
29ec5aeea3 Fixed tests Anthony Scemama 2019-01-27 22:12:25 +01:00
dcbce52da1 Fixed Davidson Anthony Scemama 2019-01-27 21:58:36 +01:00
cd79047f1c Fixing Davidson Anthony Scemama 2019-01-27 19:04:20 +01:00
318b1af239 Fixing Davidson Anthony Scemama 2019-01-26 19:10:39 +01:00
f1e14f0851 Fixing Davidson Anthony Scemama 2019-01-26 12:37:25 +01:00
da61f60ba4 Merge branch 'master' into develop Anthony Scemama 2019-01-26 12:36:44 +01:00
63fcb619aa Fixing MPI Davidson Anthony Scemama 2019-01-26 11:18:29 +01:00
de1ea90b1e Fixed memory in pt2 slaves Anthony Scemama 2019-01-26 10:56:39 +01:00