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mirror of https://github.com/LCPQ/quantum_package synced 2024-11-09 07:33:53 +01:00
Commit Graph

574 Commits

Author SHA1 Message Date
Yann Garniron
cd4511e29b removed rogue line of code 2015-11-19 17:29:22 +01:00
Yann Garniron
54ec552c14 simple untested minilist for all perturbations 2015-11-19 17:18:08 +01:00
Yann Garniron
132c74e60b minilist simple pour epstein 2x2 2015-11-19 15:06:56 +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
60a13efccd Shells in README 2015-11-08 21:37:50 +01:00
696dcafed8 Update readme 2015-11-08 21:02:55 +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
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
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
Yann Garniron
0232df92af Merging and update doc 2015-10-23 10:00:24 +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
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
adbfd7c90e bit_kind 2015-10-17 16:19:50 +02:00
e01ac55470 Bug in pseudo 2015-10-17 15:01:15 +02:00
5409607372 Accelerated pseudopotentials 2015-10-17 02:19:36 +02:00
1363b436e3 Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00
e28de8a15e Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/README.rst
	plugins/MRCC_Utils/README.rst
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
2015-10-16 13:55:32 +02:00
Yann Garniron
bbbc72341a minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
57b9f1d0c2 Merge branch 'master' of github.com:scemama/quantum_package 2015-10-13 09:27:14 +02:00
dc3cfb9dbd English 2015-10-06 15:33:11 +02:00
21f18406b7 Integrals goind from Write to Read 2015-09-22 13:42:23 +02:00
f04e6619a5 Memory allocation bug in Huckel guess corrected 2015-09-22 13:35:42 +02:00
8b8946f1e3 OpenMP reduction bug for large systems solved 2015-09-22 13:05:42 +02:00
6476d432be Added EZFIO.cfg for CISD 2015-09-22 09:47:07 +02:00
3ca25bc422 Merge branch 'master' of lpqlx139:quantum_package 2015-09-22 09:36:41 +02:00
914e88e366 Cleaned gitignore 2015-09-22 09:36:31 +02:00
13ce974ee4 Corrected bug to read/write ao integrals 2015-09-19 15:05:28 +02:00
c910257927 Tests OK again. 2015-09-19 02:00:26 +02:00
ff2a0330d7 Compiles now 2015-09-19 01:53:23 +02:00
979aa6a793 Bug in get_excitation_degree_vector 2015-09-19 01:37:44 +02:00
f52e877f7c CISD save energy 2015-09-11 15:30:44 +02:00
a55b3cb651 Merged with Manu MRCC 2015-09-08 16:37:46 +02:00
b7fd9bb101 threshold in mo_pseudo_grid for QMC 2015-07-31 18:53:43 +02:00
24faf493f3 Changed psi_svd into psi_bilinear 2015-07-30 16:05:28 +02:00
e23dba89ba Accelerated MRCC 2015-07-29 18:27:07 +02:00
f06d8dc257 Accelerated get_excitation_degree_vector 2015-07-29 16:08:28 +02:00
7ef8ee171d Accelerated get_excitation_degree_vector 2015-07-29 15:35:01 +02:00
ed7d11bf04 Fixed Davdison broken in previous commit 2015-07-28 19:00:26 +02:00