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1,396 Commits 6 Branches 5 Tags 93 MiB
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229 Commits

Author SHA1 Message Date
Emmanuel Giner
dbf894a99a mrpt new with multi state version 2016-09-01 17:43:33 +02:00
Emmanuel Giner
6ebeae0a10 MRPT2 new with separated classes 2016-08-30 18:10:44 +02:00
Emmanuel Giner
8aebbd02cc New PT2 with dressed matrix is working on H2 2016-08-30 14:10:52 +02:00
Emmanuel Giner
3f11982d10 minor bug fixed in new mrpt2 2016-08-26 20:06:43 +02:00
Emmanuel Giner
35e4e5fde3 forgot the pt2_new.irp.f 2016-08-26 18:01:41 +02:00
Emmanuel Giner
0075d01bd9 New perturbation theory is working 2016-08-26 18:00:49 +02:00
Emmanuel Giner
78254c68c9 Formally finished to code the MRPT_Utils 2016-08-24 16:43:01 +02:00
Emmanuel Giner
a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
Emmanuel Giner
e50cfeee02 Integration for DFT seems to be ok, but need to improve the angular part 2016-04-21 23:59:50 +02:00
Emmanuel Giner
83f77b61c8 Two body dm implemented 2016-04-18 20:49:49 +02:00
Emmanuel Giner
e432c470a1 begin DFT in qp 2016-04-17 23:30:04 +02:00
Emmanuel Giner
80cf1472ca added the two body dm alpha beta 2016-04-04 17:28:49 +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
Anthony Scemama
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
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