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

1089 Commits

Author SHA1 Message Date
1d2631f7df Print in QMC 2015-11-16 20:14:25 +01:00
1e336aeca1 Added Schwartz in AOs 2015-11-16 20:13:06 +01:00
0c84015982 Added level shift in Hartree-Fock 2015-11-16 19:00:49 +01:00
6a640567e8 Davidson optimization 2015-11-13 17:36:29 +01:00
b7e20b3493 Corrected mysterious openmp bug 2015-11-13 13:38:42 +01:00
66e1ef316d Barrier is not implicit after OMP_SINGLE 2015-11-13 13:22:25 +01:00
e033596481 Corrected Hartree-Fock MOs when not converged 2015-11-13 10:51:03 +01:00
27eb074c26 Removed git --local in is_master_repository.py 2015-11-13 09:36:04 +01:00
bc0d6624ac If associated 2015-11-12 01:12:24 +01:00
1e15823494 Added guess_lowest_state 2015-11-12 01:08:04 +01:00
2e27f8bd37 openmp in qmcchem 2015-11-11 12:27:33 +01:00
Anthony Scemama
c7ea1df52c Merge pull request #24 from LCPQ/master
Merge Yann
2015-11-09 16:33:03 +01:00
Anthony Scemama
8cfff0066e Merge pull request #112 from garniron/master
updated H_u_0 to match the method used in H_u_0_mrcc + small minilist optimization
2015-11-09 16:32:19 +01:00
garniron
150b0f3a13 Merge pull request #2 from LCPQ/master
merge with LCPQ
2015-11-09 10:49:43 +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
e04a426051 Removed print 2015-11-08 21:43:32 +01:00
Anthony Scemama
4ff6f14c9f Merge pull request #23 from LCPQ/master
README
2015-11-08 21:40:39 +01:00
60a13efccd Shells in README 2015-11-08 21:37:50 +01:00
696dcafed8 Update readme 2015-11-08 21:02:55 +01:00
Anthony Scemama
66165ac2b1 Merge pull request #111 from scemama/master
Accelerated pseudo + bug in Huckel guess
2015-11-07 11:38:39 +01:00
ce147c719e Added missing EZFIO.cfg file in CISD 2015-11-07 11:29:06 +01:00
640170a8b6 Fixes issue #100 : README conflicts 2015-11-07 11:26:07 +01:00
8b5ad98793 Merge branch 'LCPQ-master' 2015-11-07 01:38:37 +01:00
ca780fa6bd Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
	ocaml/.gitignore
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
2015-11-07 01:38:20 +01:00
2d3ba8003b Accelerated CIPSI reducing buffers in generate_h_apply 2015-11-07 01:21:54 +01:00
Yann Garniron
a6163512e1 optimized minilist order 2015-11-05 15:05:19 +01:00
Thomas Applencourt
1af3862bdb Merge pull request #110 from garniron/master
removed connection proxy
2015-11-04 16:50:21 +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
Anthony Scemama
19a61a4aa4 Merge pull request #109 from garniron/master
no more connected_to_ref in mrcc_dress + some cleaning
2015-10-31 16:14:20 +01:00
f82605fb8a Add g++ dependency for Ninja in configure 2015-10-30 13:54:58 +01:00
Yann Garniron
1064e7470b no more connected_to_ref in mrcc_dress + cleaning 2015-10-29 11:40:11 +01:00
Yann Garniron
48c91aeda7 Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
	plugins/MRCC_Utils/README.rst
	plugins/MRCC_Utils/mrcc_dress.irp.f
	src/Determinants/README.rst
	src/Determinants/davidson.irp.f
2015-10-26 08:31:44 +01:00
Yann Garniron
cad30f56f9 connected_to_ref 2015-10-25 21:23:12 +01:00
Yann Garniron
d1c1ae8cb4 connected_to_ref 2015-10-23 17:10:04 +02:00
Thomas Applencourt
92e2ab1c40 Merge pull request #107 from garniron/master
filter_connected_davidson sans proxy
2015-10-23 14:12:46 +02:00
Yann Garniron
0232df92af Merging and update doc 2015-10-23 10:00:24 +02:00
Yann Garniron
48bc50d543 Merge branch 'LCPQ-master' 2015-10-23 09:52:39 +02:00
Yann Garniron
acaa0c7636 Merging 2015-10-23 09:51:43 +02:00
Yann Garniron
47cc54f668 filter_connected_davidson sans proxy 2015-10-22 11:24:04 +02:00
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
3916394328 Bug corrected 2015-10-19 20:14:47 +02:00
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
9107aee5ac Merge branch 'master' of https://github.com/LCPQ/quantum_package 2015-10-17 16:20:15 +02:00
adbfd7c90e bit_kind 2015-10-17 16:19:50 +02:00
Anthony Scemama
26f5d4fdd1 Update gfortran.cfg 2015-10-17 15:59:22 +02:00