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mirror of https://github.com/LCPQ/quantum_package synced 2024-06-16 10:15:27 +02:00
Commit Graph

1949 Commits

Author SHA1 Message Date
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
f2fdcb379d Single state diagonalization in MRCC 2016-11-20 22:55:10 +01:00
7f9d19346e Fixed compilation 2016-11-20 22:46:10 +01:00
ebcbcd8d35 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-20 22:45:11 +01:00
92c954143c Bug in MRSC2 2016-11-20 22:14:06 +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
8c93d3b1a8 State following seems to work 2016-11-18 21:31:55 +01:00
38c6fc7bb8 Implemented dressed S2 matrix 2016-11-18 19:17:34 +01:00
5e3201cea9 Removed spin contaminants of Davidson 2016-11-18 15:06:33 +01:00
278c961c0f Converge MRCC to 1.e-6 2016-11-17 23:28:37 +01:00
Thomas Applencourt
16f43222f2 Update qp_convert_output_to_ezfio.py 2016-11-17 10:47:43 -06:00
Thomas Applencourt
2376fc2f2d Create a main for MRPT_Utils 2016-11-17 10:38:58 -06:00
Thomas Applencourt
2dc3eea92b Update qp_convert_output_to_ezfio.py 2016-11-17 10:32:36 -06:00
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
3407b6df85 Resized array energy 2016-11-16 21:28:10 +01:00
13f2c5d5a9 Removed state-following in MRCC 2016-11-16 20:37:13 +01:00
6c452bb63a Fixed selection slave 2016-11-16 15:18:24 +01:00
ba04ee0170 Added selection_cassd_slave 2016-11-16 14:52:12 +01:00
4ab7c939e9 Better load balancing in fci and cassd 2016-11-16 14:00:51 +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
53b8ef203f Merge branch 'master' of github.com:scemama/quantum_package 2016-11-15 18:40:11 +01:00
508670f693 Corrected bug in multi-state MRCC 2016-11-15 18:39:44 +01:00
83ff5065b9 Corrected bug in CAS_SD 2016-11-15 17:40:14 +01:00
b13e351f59 Fixed MRCC 2016-11-15 11:35:15 +01:00
ee658adeb7 State following in MRCC 2016-11-15 11:24:58 +01:00
c366c201eb Corrected bug for multi-state MRCC 2016-11-15 10:32:57 +01:00
80d0a9420e Corrected some bugs in MRCC 2016-11-14 23:57:23 +01:00
9a9c5037bb Fixed tests 2016-11-14 20:43:42 +01:00
2b6a0b6c65 Added travis.cfg 2016-11-14 20:07:04 +01:00
2b86f75527 Fixed travis tests 2016-11-14 19:56:54 +01:00
40d5274dae logical comparisons with .eqv. 2016-11-14 19:33:17 +01:00
ecd9ffd48d Removed QP_TASK_DEBUG in tests 2016-11-14 19:19:00 +01:00
4bd6cdee23 Updated tests 2016-11-14 18:55:20 +01:00
5e99f335ba Forgot file 2016-11-14 17:58:21 +01:00
9dcc0ba7d9 Forgot file 2016-11-14 17:55:33 +01:00
576d4df3fb Forgot file 2016-11-14 17:49:22 +01:00
1de1e540fe Forgot file 2016-11-14 17:48:46 +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
b51cfbcfbe Forgot file 2016-11-11 23:42:59 +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
b0497c6594 Updated FCI for S2 eig 2016-11-10 14:42:41 +01:00