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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-24 21:33:52 +01:00
Commit Graph

27 Commits

Author SHA1 Message Date
09ead73dc7 Improvde Davdison in MRCC 2016-11-04 00:57:37 +01:00
a592143744 Working on mrpt 2016-11-03 12:05:19 +01:00
35509fb65f Added S2 davidson to MRCC 2016-09-30 22:29:22 +02:00
669e5cbd6f Put fast davidson in mrcc 2016-09-27 10:10:39 +02:00
18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
1746a14717 Compiles with gfortran 2016-09-22 21:52:25 +02:00
7c2ed4214e Corrected S2 for MRCC 2016-09-18 00:33:19 +02:00
bd9d322068 Accelerated Davidson in MRCC 2016-09-17 01:54:44 +02:00
0119fd9396 Multi-state 2016-08-05 23:42:54 +02:00
d89b82045c Added S^2 to MRCC 2016-08-04 15:17:01 +02:00
Yann Garniron
33bd506328 working mrcc 2016-05-20 09:44:22 +02:00
garniron
690dfb5bb6 Merge pull request #12 from scemama/master
merge with scemama
2016-04-05 11:23:12 +02:00
Yann Garniron
a843dae541 fixed openmp + support for N_int and N_states > 1 2016-04-04 15:51:32 +02:00
27b7c34106 MRCC+PT2 2016-04-01 23:33:58 +02:00
Yann Garniron
48cb3b3ddc different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils 2016-04-01 12:00:03 +02:00
Yann Garniron
7f583946c2 experimental mrcepa0/mrsc2 2016-03-11 19:35:57 +01:00
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Yann Garniron
8f7487dee5 updated H_u_0 to match the method used in H_u_0_mrcc 2015-11-09 10:16:13 +01:00
Yann Garniron
238a5d6dd6 removed some unused functions 2015-11-04 16:24:12 +01:00
Yann Garniron
c3bbbd60de corrected bug in H_u_0_mrcc and get_s2_u0 2015-11-04 11:37:13 +01:00
Yann Garniron
4eed037ecf corrected parallelism bug 2015-11-02 20:56:02 +01:00
Yann Garniron
67836776e1 optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out 2015-11-01 08:57:01 +01:00
Yann Garniron
3eec2f5683 det_connections removed - some useless functions commented out 2015-10-31 18:42:46 +01:00
Yann Garniron
1064e7470b no more connected_to_ref in mrcc_dress + cleaning 2015-10-29 11:40:11 +01:00
Yann Garniron
9186be8c56 tri alpha/beta simple pour filter_connected_davidson 2015-10-22 11:10:20 +02:00
Yann Garniron
b6000270ca tri alpha/beta simple pour filter_connected_davidson 2015-10-21 15:50:15 +02:00
05124ab5d4 Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00