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Commit Graph

239 Commits

Author SHA1 Message Date
67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
	config/ifort.cfg
	plugins/FOBOCI/H_apply_dressed_autonom.irp.f
2016-05-13 10:25:50 +02:00
08e557dac4 Repaired ZMQ 2016-05-10 23:21:38 +02:00
1354ab86fb Optim MRCC + davidson 2016-05-02 17:06:18 +02:00
d35d555eda Davidson thresold 2016-05-02 10:31:57 +02:00
ac58cfd0ce Forgot files 2016-04-11 10:48:36 +02:00
0821e76995 Extract CAS 2016-04-11 10:39:27 +02:00
3298edad85 Removed normalization of psi_ref in lambda_MRCC 2016-04-07 10:55:21 +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
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
1ae3e9b5f4 Official Lambda_MRCC 2016-03-31 16:48:23 +02:00
39d4186d28 Removed extra MRCC iteration 2016-03-31 11:51:25 +02:00
2cd7922b81 changed lambda mrcc 2016-03-31 10:59:46 +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
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
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
Thomas Applencourt
fbcddd5b62 Update qp_convert_qmcpack_to_ezfio.py
Support python 2.6 for qmcpack
2016-03-10 08:40:20 +01:00
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
Emmanuel Giner
518520d619 Changes in FOBOCI 2016-02-19 17:32:35 +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