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
54c4b15324
Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop
2019-02-04 18:29:02 +01:00
acab743773
Distributed only when Ndet > 100 000
2019-02-04 18:21:21 +01:00
915217bc15
Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop
2019-02-04 15:43:42 +01:00
ba3c3ab7e1
Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
2019-02-04 15:40:32 +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
7deb62cb4a
Merge olympe:qp2 into develop
2019-02-04 13:17:59 +01:00
35143c336e
Error messages
2019-02-04 13:14:57 +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
97361aaf17
Merge olympe:qp2 into develop
2019-01-31 11:20:27 +01:00
4289859204
Introduced HF denominator
2019-01-31 11:20:17 +01:00
Anthony Scemama
34fae6be69
Merge branch 'master' into develop
2019-01-30 17:28:15 +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
8e6603c85a
Forgot files
2019-01-29 18:28:15 +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
e8c0ba6ca0
Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
2019-01-28 12:46:28 +01:00
0c88a04ec8
Tuned pt2_F
2019-01-28 12:46:08 +01:00
102084fa59
Add support for symbolic link which target qpsh
2019-01-28 11:32:06 +01:00
ef5c0357d7
Add support for symbolic link which target qpsh
2019-01-28 11:31:29 +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
da61f60ba4
Merge branch 'master' into develop
2019-01-26 12:36:44 +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
