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1,554 Commits 6 Branches 5 Tags 93 MiB
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318 Commits

Author SHA1 Message Date
Anthony Scemama
d35d555eda Davidson thresold 2016-05-02 10:31:57 +02:00
Yann Garniron
23780fb7a9 forgot file 2016-04-29 16:28:12 +02:00
Yann Garniron
174b5d006e optimized 2016-04-29 16:23:20 +02:00
Yann Garniron
eddc87531e zmq mrsc2 - bad granularity 2016-04-28 09:55:07 +02:00
Yann Garniron
39f7631abc working mrsc2 2016-04-26 17:27:21 +02:00
Anthony Scemama
5da6a5afa1 Merge branch 'master' into develop 2016-04-16 21:18:44 +02:00
Yann Garniron
07077cf883 faster mrsc2 2016-04-15 15:16:46 +02:00
Yann Garniron
7538187cf5 faster mrcepa0 2016-04-15 09:16:31 +02:00
Yann Garniron
65cdad8f18 dirty - noiter version 2016-04-11 17:43:02 +02:00
Anthony Scemama
ac58cfd0ce Forgot files 2016-04-11 10:48:36 +02:00
Anthony Scemama
0821e76995 Extract CAS 2016-04-11 10:39:27 +02:00
Yann Garniron
35d75d36a3 bug in delta_cas 2016-04-10 12:32:11 +02:00
Yann Garniron
2774af5bbd experimental - OLD_LAMBDA and NO_MONO_DRESSING 2016-04-08 13:25:55 +02:00
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
Anthony Scemama
3298edad85 Removed normalization of psi_ref in lambda_MRCC 2016-04-07 10:55:21 +02:00
Anthony Scemama
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
Yann Garniron
a843dae541 fixed openmp + support for N_int and N_states > 1 2016-04-04 15:51:32 +02:00
Anthony Scemama
a871bc451b Merge branch 'master' into develop 2016-04-04 11:03:31 +02:00
Anthony Scemama
d20c63f0fe Forgot H_apply 2016-04-01 23:46:24 +02:00
Anthony Scemama
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
Anthony Scemama
dd8647d5aa Introduced provider for psi_ref_coef_normalized 2016-04-01 01:32:23 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
39d4186d28 Removed extra MRCC iteration 2016-03-31 11:51:25 +02:00
Anthony Scemama
2cd7922b81 changed lambda mrcc 2016-03-31 10:59:46 +02:00
Anthony Scemama
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
Anthony Scemama
71e7c51608 Added mrcc_noiter 2016-03-30 21:34:53 +02:00
Anthony Scemama
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
Anthony Scemama
7587b2bff9 Merge branch 'master' into develop 2016-03-30 01:21:48 +02:00
Anthony Scemama
c504518542 MRCC acceleration 2016-03-29 23:18:26 +02:00
Anthony Scemama
a6911ff85b Fixed compilation 2016-03-29 21:16:40 +02:00
Anthony Scemama
37f091845c Updated lambda MRCC 2016-03-29 14:13:02 +02:00
Anthony Scemama
57709397d1 Cleaning 2016-03-28 23:45:25 +02:00
Anthony Scemama
d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Emmanuel Giner
1b376ec135 rm Molden/aos.irp.f 2016-03-15 01:16:56 +01:00
Emmanuel Giner
7c01f2c003 moved Molden/aos.irp.f in AO_Basis/aos.irp.f 2016-03-15 01:16:24 +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
Lorenzo Tenti
045d116bd3 Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master 
Conflicts:
	ocaml/qp_edit.ml
	plugins/loc_cele/loc.f
	plugins/loc_cele/loc_cele.irp.f
 2016-03-14 17:49:10 +01:00
Lorenzo Tenti
34dce5e161 Now print_mo works with the new version of Molden, loc_cele fixed. 2016-03-14 17:32:20 +01:00
Emmanuel Giner
470a6d51c9 rm FOBOCI/H_apply_dressed_autonom_bis.irp.f 2016-03-14 16:21:05 +01:00
Emmanuel Giner
f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner
4cef44732e Program FOBO-SCF works 2016-03-14 16:01:55 +01:00
Emmanuel Giner
ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
Yann Garniron
cda419d0f7 added missing files 2016-03-11 20:26:50 +01:00
Yann Garniron
7f583946c2 experimental mrcepa0/mrsc2 2016-03-11 19:35:57 +01:00
Thomas Applencourt
fbcddd5b62 Update qp_convert_qmcpack_to_ezfio.py 
Support python 2.6 for qmcpack
 2016-03-10 08:40:20 +01:00
Thomas Applencourt
7613488976 Merge pull request #38 from scemama/master 
Good
 2016-03-07 20:33:50 +01:00
Anthony Scemama
6b3ba6a99e Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
TApplencourt
9f298cf670 Working libint 2016-03-07 17:28:07 +01:00
TApplencourt
92094534e2 Fix qmc pack converter 2016-03-07 10:51:11 +01:00
TApplencourt
f20e735a18 Merging 2016-03-04 18:33:04 +01:00
TApplencourt
ca49adfa89 First try of libint 2016-03-04 18:29:59 +01:00
Yann Garniron
f65aae9538 init mrcepa0 2016-03-04 16:52:46 +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
6171d5c204 Transform +/- -> 10 2016-03-01 15:41:41 +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
Emmanuel Giner
518520d619 Changes in FOBOCI 2016-02-19 17:32:35 +01:00
Anthony Scemama
9cb9139537 Remove dead code 2016-02-19 15:07:38 +01:00
Anthony Scemama
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
Anthony Scemama
ccc061fbeb Introduced MR-CEPA. Not working yet 2016-01-28 14:50:24 +01:00
Anthony Scemama
8a566b1e63 Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
Anthony Scemama
790e46f506 Moved Python script for qmcpack in qmcpack module 2016-01-26 15:08:09 +01:00
Anthony Scemama
1bbb2d3e3d Repaired tests 2016-01-26 00:26:27 +01:00
Anthony Scemama
ef81bcb0b4 Corrected 2016-01-19 17:35:32 +01:00
Anthony Scemama
ae9599c601 Added qmcpack module 2016-01-19 17:06:57 +01:00
Anthony Scemama
824c539800 Level shift was misplaced 2016-01-18 23:11:55 +01:00
Anthony Scemama
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
Anthony Scemama
b72c8a03f6 Improved tests 2016-01-05 01:04:52 +01:00
Anthony Scemama
a38290cce4 Deterministic selection 2016-01-04 10:11:40 +01:00