10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
Commit Graph

1152 Commits

Author SHA1 Message Date
30d529aeb2 Less memory in Davdison 2017-04-17 02:54:19 +02:00
04e9918b90 Davidson ZMQ OK 2017-04-17 01:36:16 +02:00
Emmanuel Giner
bf2e02dc9d beginning to clean erf integrals 2017-04-16 22:49:38 +02:00
d72440a44c Working on Davdison 2017-04-16 22:23:11 +02:00
c30bdd34b8 fixed Davidson 2017-04-16 12:08:12 +02:00
957fa694e2 Debugged Davidson for large Ndet 2017-04-16 03:24:03 +02:00
9d3d843bc7 Debugged Davidson for large Ndet 2017-04-16 01:28:35 +02:00
fd6af192b2 Davidson OK 2017-04-15 01:07:38 +02:00
Emmanuel Giner
5da6b38206 Merge branch 'master' of https://github.com/eginer/quantum_package 2017-04-14 19:23:19 +02:00
Emmanuel Giner
54abf1ddc4 Beginning logn range integrals 2017-04-14 19:23:12 +02:00
Emmanuel Giner
63b59f7d30 med 2017-04-14 19:10:18 +02:00
Emmanuel Giner
04bb08be96 mend 2017-04-14 19:09:50 +02:00
bddd875af7 OpenMP davidson 2017-04-14 18:16:31 +02:00
7a09448f62 OpenMP davidson 2017-04-14 18:11:02 +02:00
Emmanuel Giner
1df5dced1e KS LDA is okay 2017-04-14 17:33:35 +02:00
923eec3c25 OpenMP davidson 2017-04-14 16:49:08 +02:00
23685ab5d0 New Davidson OK 2017-04-14 15:41:35 +02:00
3a824d5d0a New Davidson OK 2017-04-14 15:04:29 +02:00
Emmanuel Giner
5b8175e818 DFT begins to work with lda 2017-04-14 12:50:27 +02:00
2e65943c0b Bug corrected in selection tasks 2017-04-14 12:04:21 +02:00
26c591c183 Fast davidson 2017-04-14 11:18:13 +02:00
77f38a94a2 working on davidson 2017-04-14 11:09:55 +02:00
Emmanuel Giner
226ca23af8 DFT integration works for non overlapping densities 2017-04-14 01:16:21 +02:00
6d30e194b8 working on davidson 2017-04-13 20:04:35 +02:00
Emmanuel Giner
b0a3c73b89 fixed the factor 2 in lebedev 2017-04-13 18:32:14 +02:00
Emmanuel Giner
03c50ebd2f merged with toto 2017-04-13 16:27:08 +02:00
Emmanuel Giner
dab0f90731 beginning to debug dft 2017-04-13 14:55:10 +02:00
e0183e998c Fixed CASSD 2017-04-12 20:23:04 +02:00
11aeaa91c7 Removed integer*2 2017-04-12 19:50:56 +02:00
1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
1f96871534 Fixed memory bugs 2017-04-12 18:44:20 +02:00
7af4c3705b Fixed travis 2017-04-12 16:07:29 +02:00
6469a6547f openmp 2017-04-12 15:39:16 +02:00
d89cbacca5 Compiles with gfortran 2017-04-12 15:05:48 +02:00
a9f225ef89 Added delay in ZMQ 2017-04-10 16:43:17 +02:00
e00a631641 Delay in zmq 2017-04-10 16:25:45 +02:00
c22289ece5 Delay in zmq 2017-04-10 16:21:35 +02:00
386b83a2ae Reduced nb of threads 2017-04-08 21:11:24 +02:00
5261a572e7 More ZMQ threads 2017-04-07 18:58:08 +02:00
93f750d38f Fixed density matrix 2017-04-07 18:01:57 +02:00
7c8506386f Same spin OK 2017-04-02 16:42:32 +02:00
f5903b960c Debug in davidson 2017-04-01 00:14:09 +02:00
d8b5cd06a6 Optimized get_spin_single_excitations 2017-03-30 15:26:29 +02:00
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
Emmanuel Giner
65a7de3182 minor modifs
mend
2017-03-27 15:29:19 +02:00
Emmanuel Giner
6e91ca9104 minor modifs
mend
2017-03-27 15:28:20 +02:00
Emmanuel Giner
c289a410f7 merged toto 2017-03-27 15:15:46 +02:00
f8da3159f0 Merge branch 'master' of github.com:scemama/quantum_package 2017-03-25 11:57:12 +01:00
3d21999c7e ZMQ checks 2017-03-25 11:57:06 +01:00
1ae57b97f8 Temporary fix for parallel davdison 2017-03-25 11:56:08 +01:00
Emmanuel Giner
89ae9650aa minor changes 2017-03-24 22:31:06 +01:00
2cd4a513dc Accelerated Davidson MRCC 2017-03-23 15:41:27 +01:00
05c88a79ba MRCC optimizations 2017-03-23 15:13:11 +01:00
Emmanuel Giner
f188250b24 merged files 2017-03-20 16:34:57 +01:00
Emmanuel Giner
5ec072ea2d med 2017-03-20 16:21:41 +01:00
Emmanuel Giner
3b8239976a minor modifs in FOBOCI 2017-03-20 16:21:00 +01:00
767906a051 Localized MOs 2017-03-20 12:11:54 +01:00
8703a06c4f Fixed pseudos 2017-03-17 19:05:30 +01:00
99bcc9c04a Removed OpenMP in pseudos 2017-03-17 18:45:52 +01:00
Emmanuel Giner
a72b890b92 debugging FOBOCI 2017-03-16 21:21:27 +01:00
b4d6779d8c Super fast density matrix 2017-03-13 12:38:22 +01:00
7cb17e0a48 Super fast density matrix 2017-03-13 12:27:13 +01:00
7c8201a950 Added DDCI 2017-03-11 11:15:01 +01:00
0aadde30a0 OMP atomic 2017-03-06 18:55:53 +01:00
b4395468a1 Optims davidson 2017-03-06 18:29:39 +01:00
8da52b8f59 Fixed communications 2017-03-03 22:20:57 +01:00
317ca2fbaa Fixed Distributed Davidson of a bitch 2017-03-03 12:15:49 +01:00
feb9752ecb Accelerated distributed Davidson 2017-03-01 01:19:17 +01:00
9afc82c878 Less pressure on qp_run when ading tasks 2017-02-28 22:43:59 +01:00
ff05b13259 Update tasks 2017-02-28 14:46:32 +01:00
0dea2e88c5 Removed triangle 2017-02-28 13:28:36 +01:00
cc53cff932 Print nb occ patterns 2017-02-27 21:44:28 +01:00
c9fe212503 Merge branch 'master' of github.com:scemama/quantum_package 2017-02-27 12:31:52 +01:00
8b1d083de9 Memory in Davidson 2017-02-27 12:31:41 +01:00
c390ee3266 Format in print 2017-02-13 00:04:03 +01:00
9354d7f5f1 Fixed many bugs 2017-02-10 03:24:12 +01:00
92d7bbd57e Fixed PT2 stoch: fragments broken 2017-02-10 00:50:37 +01:00
67f8fc8e3e Parallelized make_s2_eigenfunction 2017-02-09 20:32:00 +01:00
3b935080b4 Dummy read in integrals when restart 2017-02-08 20:58:18 +01:00
9a7db910d9 Fixed distributed Davidson 2017-02-08 20:54:15 +01:00
Emmanuel Giner
4e0c71df10 density based mrpt2 2017-02-06 21:28:01 +01:00
Emmanuel Giner
de209b3fa8 pouet 2017-02-03 11:51:22 +01:00
ca6672c250 Removed PUSH/PULL 2017-02-01 21:46:20 +01:00
848fda1836 Fixed n_core 2017-02-01 14:15:18 +01:00
f56246b456 Merge branch 'master' of github.com:scemama/quantum_package 2017-02-01 11:29:38 +01:00
aac30f9b66 Removed PUSH/PULL 2017-02-01 11:29:17 +01:00
edc3cde211 Corrected bug in PT2 2017-01-31 21:52:31 +01:00
cdd59910ff Corrected for use with new irpf90 2017-01-31 21:48:47 +01:00
097083db47 Repaired selection 2017-01-30 09:38:04 +01:00
Thomas Applencourt
885ae02458 Update sort.irp.f 2017-01-25 20:06:48 -06:00
Thomas Applencourt
933efb26f6 Update sort.irp.f 2017-01-25 19:58:10 -06:00
Thomas Applencourt
44ccc24e72 Restaure map_module.f90 2017-01-19 16:29:50 -06:00
Thomas Applencourt
6185049a20 Merge branch 'master' into master 2017-01-19 16:10:32 -06:00
Thomas Applencourt
6d37f3202d Update map_module.f90 2017-01-19 16:06:54 -06:00
Thomas Applencourt
06413b9b59 Update pot_ao_pseudo_ints.irp.f 2017-01-19 16:05:15 -06:00
9ef173e058 Amazing new things 2017-01-18 16:06:23 +01:00
89154c665a Merge branch 'garniron-master' into develop 2017-01-13 13:20:26 +01:00
4b6d2f0d03 Added more elements to print_mo 2017-01-13 13:15:51 +01:00
Yann Garniron
9e11ebdc72 Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
	plugins/Full_CI_ZMQ/selection_double.irp.f
	src/Davidson/diagonalization_hs2.irp.f
2017-01-12 16:19:39 +01:00
3979677a82 MRSC2 no amplitudes 2017-01-11 15:04:00 +01:00
bbe9024304 Forgot file 2016-12-29 22:01:09 +01:00
82772b96c7 MRCC_selected 2016-12-29 22:00:41 +01:00
0653c435cd Travis 2016-12-19 14:24:43 +01:00
f7943d74f7 Merge branch 'master' of github.com:scemama/quantum_package 2016-12-19 13:27:54 +01:00
3e37fcd12b Wf analyzis 2016-12-19 13:27:16 +01:00
bbc6065f25 Improved parallelism in davidson 2016-12-15 12:10:43 +01:00
c911db7f8e Accelerated u0_h_u0 2016-12-13 12:40:12 +01:00
683189855a De-symmetrized u0_H_u0 2016-12-13 12:29:48 +01:00
348032f200 Solved MRPT_Utils problem 2016-12-12 21:26:01 +01:00
Anthony Scemama
2b1c8cd5d8 Merge pull request #46 from LCPQ/master
Merge LCPQ
2016-12-12 21:24:51 +01:00
c07b0381b7 Acceleration of Davidson for Nint>1 2016-12-06 11:31:15 +01:00
cc66ed86db Minor changes 2016-12-03 18:58:07 +01:00
07b48ef2f7 Updated install scripts 2016-12-02 12:04:38 +01:00
f9fce87440 Removed radomization 2016-11-30 22:49:03 +01:00
3adf8cdcb7 Accelerated MRSC2 2016-11-30 21:20:36 +01:00
eb8f1757ab Accelerated MRSC2 2016-11-30 20:57:24 +01:00
e9b7135b83 Fixed: Bug in Davdison and Davidson_MRCC 2016-11-30 20:09:50 +01:00
bc1e564f17 Fixed Travis 2016-11-30 18:07:14 +01:00
3ac00cc410 Merge branch 'master' into develop 2016-11-30 17:05:08 +01:00
d00c312361 Moved MRPT_Utils 2016-11-30 17:02:28 +01:00
45183fdd8d Fixed mrcc_selected 2016-11-29 17:54:10 +01:00
Emmanuel Giner
8c6bb03a23 Fixed the perturbation with psi_ref instead of psi_det 2016-11-25 23:07:45 +01:00
Emmanuel Giner
2ef6699aaa minor change in loc_exchange_int 2016-11-25 19:32:12 +01:00
Emmanuel Giner
ed1c7eb6f4 minor modifs in printing 2016-11-25 19:23:09 +01:00
3aa10822b5 protect itermax 2016-11-23 22:27:10 +01:00
c2a7d25615 FCI stops exactly at the required number of determinants 2016-11-22 12:55:42 +01:00
c11dfed16b Improved convergence of multi-state 2016-11-21 21:42:28 +01:00
ae7e9361b9 Improved convergence of multi-state 2016-11-21 21:25:38 +01:00
fe11f2bace Improved state following 2016-11-19 00:39:02 +01:00
9a06b970de State following OK 2016-11-18 22:22:46 +01:00
1446bf9ace Cleaned Davidson 2016-11-18 22:08:08 +01:00
5e3201cea9 Removed spin contaminants of Davidson 2016-11-18 15:06:33 +01:00
Thomas Applencourt
2376fc2f2d Create a main for MRPT_Utils 2016-11-17 10:38:58 -06:00
Emmanuel Giner
8a91b293bf now eigenfunction of S^2 2016-11-17 17:03:48 +01:00
Thomas Applencourt
1b5166cecc Merge pull request #176 from scemama/master
CAS_SD_ZMQ
2016-11-16 18:15:01 -06:00
816abadda8 Bug in random number 2016-11-16 22:08:43 +01:00
9e88e7f0de Put davdison_sze_max in EZFIO 2016-11-16 13:43:59 +01:00
3c230b42fe Introduced davidson_diag_hjj_sjj_mmap 2016-11-16 10:17:37 +01:00
508670f693 Corrected bug in multi-state MRCC 2016-11-15 18:39:44 +01:00
5e1b077576 CAS_SD_ZMQ works with is_in_wavefunction 2016-11-14 17:41:30 +01:00
7f89938ff2 Merge branch 'feature/cassd' into develop 2016-11-14 15:51:09 +01:00
8ef4332406 Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00
23e5036718 Better parallelization of Davidson 2016-11-14 13:33:36 +01:00
b97ca19a8c Made MRPT_Utils a core module 2016-11-11 23:12:48 +01:00
fe54cb2675 Introduced PT2 energy denomitator provider 2016-11-11 23:07:58 +01:00
5c56e066fc MRCC eigenfunction of S2 2016-11-09 22:00:44 +01:00
2a2e099bca Cleaned MRCC 2016-11-09 15:50:51 +01:00
TApplencourt
90418ec728 Working pseudo 2016-11-08 15:29:35 -06:00
9bfe41aa87 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-08 17:04:26 +01:00
6ec786418a Merge branch 'master' of github.com:scemama/quantum_package 2016-11-08 17:04:12 +01:00