Kevin Gasperich
b2a928f022
fixed complex dist davidson (zmq)
2020-04-03 10:23:35 -05:00
Kevin Gasperich
2845b1c8ea
fixed mpi double include
2020-03-26 16:46:52 -05:00
Kevin Gasperich
e638a640f0
problem with 1rdm kpts
2020-03-24 16:43:04 -05:00
Kevin Gasperich
072067c4fa
fixed bug?
2020-03-16 11:16:41 -05:00
Kevin Gasperich
c5726abb13
wrong types
2020-03-06 11:09:29 -06:00
Kevin Gasperich
7145a7d916
fixed wrong types
2020-03-06 09:00:30 -06:00
Kevin Gasperich
8bfac5669a
fixed complex kind
2020-03-06 08:46:10 -06:00
Kevin Gasperich
bb8d52fc69
cleanup
2020-03-05 15:57:40 -06:00
Kevin Gasperich
046c71feca
complex davidson
2020-03-05 14:26:15 -06:00
Kevin Gasperich
d6fb0f63fe
complex cleanup
2020-03-04 18:20:03 -06:00
Kevin Gasperich
17b9b423a9
working on complex cipsi
2020-02-27 18:46:22 -06:00
Kevin Gasperich
47d27186dc
minor changes in complex davidson
2020-02-26 13:35:51 -06:00
Kevin Gasperich
6b3593bf74
complex diagonalize_ci
2020-02-26 13:14:25 -06:00
Kevin Gasperich
9ea4377f07
working on complex davidson
2020-02-25 17:52:34 -06:00
Kevin Gasperich
f869d347b8
working on complex davidson
2020-02-25 13:09:15 -06:00
cc5543d5bf
Dynamic Davidson threshold
2019-11-26 10:22:07 +01:00
bca317a415
Optimizations
2019-11-19 00:07:21 +01:00
08d197ebbb
Optimizations
2019-11-18 20:06:05 +01:00
0f8ea82d68
Don't recompute 1st Davidson iteration
2019-11-18 15:56:26 +01:00
Emmanuel Giner
919662ee0b
beginning to rewrite two_rdm
2019-07-04 16:16:57 +02:00
b71579ab43
Moved print_e_components
2019-06-05 16:17:53 +02:00
89843eaf0b
Error msg
2019-05-27 12:08:50 +02:00
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
