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Commit Graph

210 Commits

Author SHA1 Message Date
Yann Garniron
c7de30e580 microlist for MRCC 2016-03-30 17:37:22 +02:00
c504518542 MRCC acceleration 2016-03-29 23:18:26 +02:00
a6911ff85b Fixed compilation 2016-03-29 21:16:40 +02:00
37f091845c Updated lambda MRCC 2016-03-29 14:13:02 +02:00
6b3ba6a99e Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
TApplencourt
92094534e2 Fix qmc pack converter 2016-03-07 10:51:11 +01:00
Thomas Applencourt
fb0e6a9d86 Merge pull request #149 from scemama/master
Distributed PT2
2016-03-04 11:56:02 +01:00
TApplencourt
54a001743b qmcpack Transform +/- -> 10 2016-03-01 15:42:16 +01:00
TApplencourt
590b0d6edb Fix qmcpack convert 2016-02-29 11:26:33 +01:00
Thomas Applencourt
3f38c8a81c It seem the Second 64 is always 0 in psi_det 2016-02-26 17:07:36 +01:00
Thomas Applencourt
fa2499bc4e Z are now Z effectif in block. 2016-02-26 14:17:05 +01:00
9cb9139537 Remove dead code 2016-02-19 15:07:38 +01:00
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Anthony Scemama
e5c668deef Merge pull request #147 from eginer/master
Add new modules for OVB analysis, Dressed Hamiltonian and FOBOCI programs. Also, I corrected the CAS+S program
2016-02-18 18:06:39 +01:00
Emmanuel Giner
87ae288904 Modifications of do_double_exc in generate_h_apply 2016-02-18 17:06:22 +01:00
Emmanuel Giner
8f5ba570ea Comments of Anthony taken into account 2016-02-18 11:33:26 +01:00
Anthony Scemama
782abd92b1 PT2(k), CI_energy(k) in full_ci.irp.f 2016-02-18 11:17:33 +01:00
Emmanuel Giner
286ca3b61c corrected problem in cas_s_selected because of the connected_to_ref_by_mono 2016-02-17 17:18:48 +01:00
Emmanuel Giner
bc6c26fb73 Add the FOBOCI routines 2016-02-17 17:15:54 +01:00
Emmanuel Giner
cc71d6f83d Added OVB_effective_Hamiltonian 2016-02-17 12:22:45 +01:00
Emmanuel Giner
27a121bc1b added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
Emmanuel Giner
19e276fc0d added the mulliken and hyperfine coupling constants analysis 2016-02-16 18:32:53 +01:00
Emmanuel Giner
6bbc24c1ec Added the diagonalize_s2 option 2016-02-16 17:43:26 +01:00
Emmanuel Giner
2127503405 added tests for all_1h_1p 2016-02-16 12:34:04 +01:00
Emmanuel Giner
843a9b3b88 Added H_apply.irp.f in All_singles 2016-02-16 11:26:24 +01:00
Emmanuel Giner
92dd252be0 added the All_singles module 2016-02-16 11:14:19 +01:00
Lorenzo Tenti
6d30dabc8b Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f. 2016-02-12 12:27:13 +01:00
TApplencourt
7c91cfbe52 qp -> qmcpack support now more than 64 MO for the det representation 2016-02-08 14:39:23 +01:00
TApplencourt
8c5338a081 Working MO git add plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py! 2016-02-08 11:10:24 +01:00
TApplencourt
5d2434e19c qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio 2016-02-08 09:03:00 +01:00
TApplencourt
33d70af2e5 Correct the qmcpack script 2016-02-04 18:50:40 +01:00
Thomas Applencourt
0dbd2ad08b Update qp_convert_qmcpack_from_ezfio.py 2016-02-03 17:46:14 +01:00
ccc061fbeb Introduced MR-CEPA. Not working yet 2016-01-28 14:50:24 +01:00
8a566b1e63 Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
790e46f506 Moved Python script for qmcpack in qmcpack module 2016-01-26 15:08:09 +01:00
1bbb2d3e3d Repaired tests 2016-01-26 00:26:27 +01:00
ef81bcb0b4 Corrected 2016-01-19 17:35:32 +01:00
ae9599c601 Added qmcpack module 2016-01-19 17:06:57 +01:00
824c539800 Level shift was misplaced 2016-01-18 23:11:55 +01:00
3aaa879d8a Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
	ocaml/qp_edit.ml
2016-01-05 01:38:35 +01:00
b72c8a03f6 Improved tests 2016-01-05 01:04:52 +01:00
a38290cce4 Deterministic selection 2016-01-04 10:11:40 +01:00
Yann Garniron
389ad54e50 forgot some deallocates 2016-01-03 10:14:43 +01:00
Yann Garniron
aa6d4c23a5 cleaning 2016-01-03 10:07:03 +01:00
1e15ebd70b Changed default threshold for HF and davidson 2016-01-02 22:02:24 +01:00
26cc06de49 Renamed cisd_selection in cisd_selected 2016-01-02 21:59:03 +01:00
e4b86d9e2b Fixed MP2 and MP2 wf 2016-01-02 21:45:28 +01:00
Yann Garniron
16135a7248 reduced RAM requirement 2016-01-01 11:47:17 +01:00
Yann Garniron
d48ff4c00e removed merdge - buffer size = 8192 2015-12-30 11:35:06 +01:00
Yann Garniron
e207c1d51a subroutine merdge 2015-12-18 16:19:09 +01:00