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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 21:03:56 +01:00
Commit Graph

1860 Commits

Author SHA1 Message Date
Yann Garniron
f2fef4a6dc added pt2 to mrsc2/mrcepa0 2016-04-07 17:54:13 +02:00
Yann Garniron
4298ab6ab0 bug in lambda_mrcc 2016-04-07 11:13:14 +02:00
3298edad85 Removed normalization of psi_ref in lambda_MRCC 2016-04-07 10:55:21 +02:00
b4b8a01be3 Corrected libint bug 2016-04-06 21:23:26 +02:00
garniron
690dfb5bb6 Merge pull request #12 from scemama/master
merge with scemama
2016-04-05 11:23:12 +02:00
Emmanuel Giner
80cf1472ca added the two body dm alpha beta 2016-04-04 17:28:49 +02:00
Yann Garniron
a843dae541 fixed openmp + support for N_int and N_states > 1 2016-04-04 15:51:32 +02:00
4dda44e324 Added swap_mos program 2016-04-04 12:43:50 +02:00
177bcb0854 Corrected pseudos 2016-04-04 12:25:47 +02:00
809cf9b045 Added more atoms in pseudo 2016-04-04 11:48:13 +02:00
a871bc451b Merge branch 'master' into develop 2016-04-04 11:03:31 +02:00
e125ab3e0e Added Trail-Needs small core pseudos 2016-04-03 18:19:35 +02:00
1754dfaca7 Added Trail-Needs pseudopotentials 2016-04-03 17:08:34 +02:00
f0fc7dd39f Fixed tests 2016-04-02 00:10:27 +02:00
d20c63f0fe Forgot H_apply 2016-04-01 23:46:24 +02:00
27b7c34106 MRCC+PT2 2016-04-01 23:33:58 +02:00
Yann Garniron
cdb87937c8 added missing files 2016-04-01 23:31:48 +02:00
Yann Garniron
340b89b754 removed test leftover in mrsc2 2016-04-01 14:29:06 +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
dd8647d5aa Introduced provider for psi_ref_coef_normalized 2016-04-01 01:32:23 +02:00
3b2735886e Test in lambda 2016-04-01 00:05:44 +02:00
Yann Garniron
993a034f07 Merge branch 'master' into mrcepa0 2016-03-31 17:16:58 +02:00
garniron
e955ef02e1 Merge pull request #11 from scemama/master
merge with scemama
2016-03-31 17:12:38 +02:00
fcd0b39077 Updated tests 2016-03-31 16:51:58 +02:00
1ae3e9b5f4 Official Lambda_MRCC 2016-03-31 16:48:23 +02:00
Yann Garniron
306a86d33b Merge branch 'master' into mrcepa0
Conflicts:
	ocaml/.gitignore
	ocaml/qp_edit.ml
	plugins/MRCC_Utils/mrcc_utils.irp.f
2016-03-31 11:57:19 +02:00
39d4186d28 Removed extra MRCC iteration 2016-03-31 11:51:25 +02:00
af3038f995 Repaired tests 2016-03-31 11:08:24 +02:00
650c67911f Repaired tests 2016-03-31 11:05:39 +02:00
2cd7922b81 changed lambda mrcc 2016-03-31 10:59:46 +02:00
9ccfca6a07 Merge branch 'garniron-master' 2016-03-31 10:51:41 +02:00
c05bbc8758 Corrected MRCC bug
Conflicts:
	plugins/MRCC_Utils/mrcc_utils.irp.f
2016-03-31 10:51:09 +02:00
Yann Garniron
1469822e94 corrected bug in MRCC 2016-03-31 10:40:39 +02:00
71e7c51608 Added mrcc_noiter 2016-03-30 21:34:53 +02:00
a196526f8c Improved MRCC 2016-03-30 21:33:38 +02:00
Yann Garniron
c7de30e580 microlist for MRCC 2016-03-30 17:37:22 +02:00
garniron
0c6f650323 Merge pull request #10 from scemama/master
merge with scemama
2016-03-30 09:23:19 +02:00
7587b2bff9 Merge branch 'master' into develop 2016-03-30 01:21:48 +02:00
45b3a98e4e Fixed MRCC test 2016-03-30 01:21:36 +02:00
c504518542 MRCC acceleration 2016-03-29 23:18:26 +02:00
a6911ff85b Fixed compilation 2016-03-29 21:16:40 +02:00
11493e7082 Repaired Ocaml installation 2016-03-29 16:00:02 +02:00
37f091845c Updated lambda MRCC 2016-03-29 14:13:02 +02:00
57709397d1 Cleaning 2016-03-28 23:45:25 +02:00
Thomas Applencourt
1126827890 Merge pull request #158 from eginer/master
Minor changes in the Molden folder
2016-03-24 17:20:38 +01:00
d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Anthony Scemama
3b14123cad Update README.md 2016-03-19 18:26:39 +01:00
Anthony Scemama
cf527198ab QP Image 2016-03-19 18:25:04 +01:00
Anthony Scemama
5065178bb1 QP Logo 2016-03-19 18:22:09 +01:00
Emmanuel Giner
3223f9a14c Merge pull request #157 from lorenzotenti/master
print_mo works with new version of Molden, loc_cele fixed.
2016-03-15 01:23:00 +01:00