32e2afca90
Using Intel IPP for sorting
2021-05-31 01:49:34 +02:00
ae5c8e381b
Deactivated CSF in Davidson: bug in n_CSF
2021-04-27 19:13:22 +02:00
9b32fc67ac
Fix gfortran10 problem #153
2021-04-19 23:57:28 +02:00
b53bfe5e4c
Only singlets work with S2
2021-04-17 02:15:34 +02:00
7d39c58ea9
Fixed get_phase_qp_to_cfg
2021-04-17 02:03:31 +02:00
df215c3972
Only singlets use CSF
2021-04-17 01:38:50 +02:00
697fbddde6
Optimized get_all_spin_doubles_1
2021-03-31 01:50:53 +02:00
1691c74539
Fixed distributed davidson
2021-02-26 16:28:39 +01:00
3c9944225c
Removed useless function
2021-02-26 14:51:10 +01:00
832424aafa
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
2021-02-17 18:06:21 +01:00
f051750fd3
Minor changes
2021-02-17 18:05:49 +01:00
f381225425
Fixes for intel compiler
2021-02-17 15:58:16 +01:00
6c7b162ec5
Fix calculation of mem requirements
2021-02-17 15:49:58 +01:00
07bfa1cf70
Removed orthonormalization in Davidson
2021-02-17 15:35:10 +01:00
b87e87b740
First CSF davidson working
2021-02-17 14:59:25 +01:00
554579492b
Added davidson without S2
2021-02-17 00:46:58 +01:00
7fa1637b91
Changed banned
2021-01-24 23:09:37 +01:00
6553b53d1d
Restore Davidson task size
2021-01-24 11:30:49 +01:00
7e4d08f51f
Update Davidson parameters
2021-01-21 11:03:19 +01:00
0c3c5fd926
Davidson optimization
2021-01-21 10:52:33 +01:00
340f7076c1
Removed += in selection
2021-01-21 10:00:53 +01:00
362dd42ddc
Increased task size in Davidson
2021-01-20 13:17:35 +01:00
8953f052b4
Accelerate H Psi when c_i=0
2021-01-04 22:15:46 +01:00
6d33e6ce81
Moved selection_weight
2020-12-23 02:46:27 +01:00
0c7edfe330
Revert guess in davidson
2020-11-22 16:46:16 +01:00
1b6abd2601
clean eigenvectors in CI lapack diag
2020-11-11 12:24:32 +01:00
95be88c7e7
Nice zeros in multi-state CI coefs
2020-11-11 12:18:27 +01:00
96f26a3516
Fixed threshold_from_pt2
2020-11-08 17:11:27 +01:00
28cb4a5167
Change default in davidson
2020-10-23 11:35:45 +02:00
Kevin Gasperich
233f9d8f28
remove shift by S_z2_Sz (now included in diag_S_mat_elem)
2020-08-21 12:42:08 -05:00
b1673f66a8
istep in davidson_parallel
2020-04-21 01:03:57 +02:00
Emmanuel Giner LCT
a659174451
cleaned some dirty non ascii character
2020-03-31 18:40:20 +02:00
1a1d73cd6c
Message for S2 eigenvalues
2020-03-17 16:14:55 +01:00
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
