Emmanuel Giner
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0075d01bd9
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New perturbation theory is working
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2016-08-26 18:00:49 +02:00 |
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Emmanuel Giner
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78254c68c9
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Formally finished to code the MRPT_Utils
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2016-08-24 16:43:01 +02:00 |
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Emmanuel Giner
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a0d5869054
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Modifs of fobo-scf
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2016-07-16 16:09:50 +02:00 |
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Emmanuel Giner
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e50cfeee02
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Integration for DFT seems to be ok, but need to improve the angular part
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2016-04-21 23:59:50 +02:00 |
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Emmanuel Giner
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83f77b61c8
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Two body dm implemented
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2016-04-18 20:49:49 +02:00 |
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Emmanuel Giner
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e432c470a1
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begin DFT in qp
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2016-04-17 23:30:04 +02:00 |
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Emmanuel Giner
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80cf1472ca
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added the two body dm alpha beta
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2016-04-04 17:28:49 +02:00 |
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Emmanuel Giner
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1b376ec135
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rm Molden/aos.irp.f
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2016-03-15 01:16:56 +01:00 |
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Emmanuel Giner
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7c01f2c003
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moved Molden/aos.irp.f in AO_Basis/aos.irp.f
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2016-03-15 01:16:24 +01:00 |
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Emmanuel Giner
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3223f9a14c
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Merge pull request #157 from lorenzotenti/master
print_mo works with new version of Molden, loc_cele fixed.
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2016-03-15 01:23:00 +01:00 |
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Lorenzo Tenti
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045d116bd3
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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
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2016-03-14 17:49:10 +01:00 |
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Lorenzo Tenti
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34dce5e161
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Now print_mo works with the new version of Molden, loc_cele fixed.
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2016-03-14 17:32:20 +01:00 |
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Emmanuel Giner
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470a6d51c9
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rm FOBOCI/H_apply_dressed_autonom_bis.irp.f
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2016-03-14 16:21:05 +01:00 |
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Emmanuel Giner
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f030c4b6fe
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Merged with LCPQ
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2016-03-14 16:12:25 +01:00 |
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Emmanuel Giner
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4cef44732e
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Program FOBO-SCF works
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2016-03-14 16:01:55 +01:00 |
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Emmanuel Giner
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ac8e530372
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FOBO-SCF executable works
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2016-03-11 23:27:39 +01:00 |
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Thomas Applencourt
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fbcddd5b62
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Update qp_convert_qmcpack_to_ezfio.py
Support python 2.6 for qmcpack
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2016-03-10 08:40:20 +01:00 |
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6b3ba6a99e
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Fixed QMCPACK bugs (Issue #154)
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2016-03-07 20:13:43 +01:00 |
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TApplencourt
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92094534e2
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Fix qmc pack converter
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2016-03-07 10:51:11 +01:00 |
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Thomas Applencourt
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fb0e6a9d86
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Merge pull request #149 from scemama/master
Distributed PT2
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2016-03-04 11:56:02 +01:00 |
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TApplencourt
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54a001743b
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qmcpack Transform +/- -> 10
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2016-03-01 15:42:16 +01:00 |
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TApplencourt
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590b0d6edb
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Fix qmcpack convert
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2016-02-29 11:26:33 +01:00 |
|
Thomas Applencourt
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3f38c8a81c
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It seem the Second 64 is always 0 in psi_det
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2016-02-26 17:07:36 +01:00 |
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Thomas Applencourt
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fa2499bc4e
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Z are now Z effectif in block.
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2016-02-26 14:17:05 +01:00 |
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Emmanuel Giner
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518520d619
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Changes in FOBOCI
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2016-02-19 17:32:35 +01:00 |
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|
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9cb9139537
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Remove dead code
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2016-02-19 15:07:38 +01:00 |
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|
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
|
Anthony Scemama
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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
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87ae288904
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Modifications of do_double_exc in generate_h_apply
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2016-02-18 17:06:22 +01:00 |
|
Emmanuel Giner
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8f5ba570ea
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Comments of Anthony taken into account
|
2016-02-18 11:33:26 +01:00 |
|
Anthony Scemama
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782abd92b1
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PT2(k), CI_energy(k) in full_ci.irp.f
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2016-02-18 11:17:33 +01:00 |
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Emmanuel Giner
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286ca3b61c
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corrected problem in cas_s_selected because of the connected_to_ref_by_mono
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2016-02-17 17:18:48 +01:00 |
|
Emmanuel Giner
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bc6c26fb73
|
Add the FOBOCI routines
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2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
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cc71d6f83d
|
Added OVB_effective_Hamiltonian
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2016-02-17 12:22:45 +01:00 |
|
Emmanuel Giner
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27a121bc1b
|
added print_hcc and OVB plugin
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2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
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19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
|
Emmanuel Giner
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6bbc24c1ec
|
Added the diagonalize_s2 option
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2016-02-16 17:43:26 +01:00 |
|
Emmanuel Giner
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2127503405
|
added tests for all_1h_1p
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2016-02-16 12:34:04 +01:00 |
|
Emmanuel Giner
|
843a9b3b88
|
Added H_apply.irp.f in All_singles
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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 |
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TApplencourt
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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 |
|
|
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ccc061fbeb
|
Introduced MR-CEPA. Not working yet
|
2016-01-28 14:50:24 +01:00 |
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|
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8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
|
|
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790e46f506
|
Moved Python script for qmcpack in qmcpack module
|
2016-01-26 15:08:09 +01:00 |
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|
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1bbb2d3e3d
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Repaired tests
|
2016-01-26 00:26:27 +01:00 |
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