Thomas Applencourt
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79ee1f5a08
|
Working for the LOCAL part of NaCl
|
2015-04-13 18:50:37 +02:00 |
|
Thomas Applencourt
|
268b252e11
|
Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
|
2015-04-13 18:38:46 +02:00 |
|
Thomas Applencourt
|
25f3b2ee01
|
Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
|
2015-04-13 15:04:27 +02:00 |
|
Thomas Applencourt
|
e07351c729
|
Pseduo readme
|
2015-04-13 13:36:01 +02:00 |
|
Thomas Applencourt
|
70de4546b8
|
Merge pull request #8 from TApplencourt/master
Merge
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2015-04-13 13:44:22 +02:00 |
|
Thomas Applencourt
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5947026af0
|
Fix update_README.py
|
2015-04-13 10:55:48 +02:00 |
|
Thomas Applencourt
|
e4b4871cb5
|
Remove fancy_type pickled when Make veryclean is call
|
2015-04-13 09:57:17 +02:00 |
|
Thomas Applencourt
|
92ce14a9b0
|
true -> True for the convention
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2015-04-13 09:51:36 +02:00 |
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38c10bd390
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psi_svd_matrix built in parallel
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2015-04-11 13:13:44 +02:00 |
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7d7626df53
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Cleaning
|
2015-04-10 19:32:35 +02:00 |
|
Thomas Applencourt
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0e9f78d51d
|
Merge #2
|
2015-04-10 18:13:06 +02:00 |
|
Thomas Applencourt
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6958490a02
|
Merge
|
2015-04-10 18:10:03 +02:00 |
|
Thomas Applencourt
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1abca0aa68
|
Trying to merge
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2015-04-10 18:05:47 +02:00 |
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|
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47d913a9ce
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Fixed CAS-SD
|
2015-04-10 17:26:07 +02:00 |
|
Thomas Applencourt
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c1d69942c0
|
working bug ugly pot_ao_ints
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2015-04-10 16:02:21 +02:00 |
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6ac88cf789
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Forgot file
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2015-04-10 11:06:33 +02:00 |
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44e4cbe4b3
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Forgot file
|
2015-04-10 10:37:07 +02:00 |
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Thomas Applencourt
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1cb79a58a4
|
Realy ugly (need to use create_ez and set alpha and beta), but working
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2015-04-10 09:43:28 +02:00 |
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17126c779e
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Forgt EZFIO.cfg file
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2015-04-10 00:45:09 +02:00 |
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8bb2c8c898
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Removed debug in connected_to_ref.irp.f
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2015-04-10 00:44:12 +02:00 |
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b5b211aaea
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MRCC is parallelized
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2015-04-09 23:59:06 +02:00 |
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0f2bdedb90
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Moves psi_cas in Dets
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2015-04-09 22:32:25 +02:00 |
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99e63935d4
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MRCC works
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2015-04-09 21:46:37 +02:00 |
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102bbb0b4f
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Lots of minor fixes
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2015-04-09 21:46:28 +02:00 |
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|
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dd1a51af63
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CAS-SD and CAS-SD selected
|
2015-04-09 10:57:15 +02:00 |
|
Thomas Applencourt
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64ea60c727
|
Working Local
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2015-04-07 16:59:42 +02:00 |
|
Thomas Applencourt
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cca5ebc404
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Move need.irp.f into MonoInts
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2015-04-07 14:24:05 +02:00 |
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|
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dcd9310033
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Solved problem with lowercases
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2015-04-07 10:50:37 +02:00 |
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Thomas Applencourt
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ef65e3e513
|
New int.f90 working with A=B=C
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2015-04-07 10:27:22 +02:00 |
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|
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9b2324ae51
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Solved problem with lowercases
|
2015-04-07 10:17:38 +02:00 |
|
Thomas Applencourt
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5240e59d40
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Mv Pseudo in MonoInts
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2015-04-07 08:48:10 +02:00 |
|
Thomas Applencourt
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37e049ea1a
|
Add ezfio support
|
2015-04-03 18:44:08 +02:00 |
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|
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fe3c2bb875
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Minor changes
|
2015-04-03 14:26:14 +02:00 |
|
Thomas Applencourt
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e5c2d5ee65
|
add michel routine
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2015-04-03 13:34:27 +02:00 |
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3a00a533f2
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Merge branch 'master' of git://github.com/TApplencourt/quantum_package into TApplencourt-master
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2015-04-03 12:39:03 +02:00 |
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Thomas Applencourt
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26e41d52a5
|
Fix conflicts
|
2015-04-02 15:04:18 +02:00 |
|
Thomas Applencourt
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2a58db3f77
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Fix conflicts
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2015-04-02 15:03:30 +02:00 |
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b797a9ed69
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Merge branch 'master' of git://github.com/LCPQ/quantum_package
Conflicts:
src/NEEDED_MODULES
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2015-04-02 12:08:13 +02:00 |
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Anthony Scemama
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98f2454592
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Merge pull request #3 from TApplencourt/master
BiInt => Bi_elec_integrales and many minor bug
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2015-04-02 12:04:10 +02:00 |
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2204bc4aba
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Corrected CAS-SD bug
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2015-04-02 11:40:16 +02:00 |
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c8c64a76ff
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Renamed psi_generators in psi_det_generators
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2015-04-02 10:26:45 +02:00 |
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|
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a95adca2c7
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Working on MRCC
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2015-04-02 10:13:33 +02:00 |
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Thomas Applencourt
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1b6a3d74a1
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Add print into output on cisd_sc2_selection.irp.f
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2015-04-01 15:50:34 +02:00 |
|
Thomas Applencourt
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780b0276ee
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Amelioration of unit test
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2015-04-01 14:56:52 +02:00 |
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Thomas Applencourt
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88db8c9ae6
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Add new type Disk_access (Read Write None)
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2015-04-01 14:14:01 +02:00 |
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ad75f3fd68
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Working on MRCC
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2015-04-01 13:23:02 +02:00 |
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18b038e06d
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Corrected little bugs
|
2015-04-01 13:22:00 +02:00 |
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Thomas Applencourt
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855e839c35
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'=' is not alowed in EZFIO.cfg. Ocaml bug
|
2015-03-31 11:45:18 +02:00 |
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Thomas Applencourt
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ba805c3d8e
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'=' is not alowed in EZFIO.cfg. Ocaml bug
|
2015-03-31 11:41:07 +02:00 |
|
Thomas Applencourt
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0a8d393dbc
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BiInt => Bielec_integrals
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2015-03-31 10:51:11 +02:00 |
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Thomas Applencourt
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951a4e35e0
|
CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module
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2015-03-31 09:33:16 +02:00 |
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Anthony Scemama
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98da6c7a3e
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Merge pull request #2 from TApplencourt/master
Add EZFIO.cfg
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2015-03-30 18:59:31 +02:00 |
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Thomas Applencourt
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ac7490635a
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Add EZFIO.cfg to ezfio_generate_ocaml
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2015-03-30 17:36:39 +02:00 |
|
Thomas Applencourt
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4c3803f383
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Add mo_guess into EZFIO.cfg
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2015-03-30 16:50:27 +02:00 |
|
Thomas Applencourt
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96d69921ff
|
Beter doc for ei_handler
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2015-03-30 14:56:00 +02:00 |
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Thomas Applencourt
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580d2a26df
|
Merge branch 'master' of github.com:TApplencourt/quantum_package
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2015-03-30 11:59:36 +02:00 |
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Thomas Applencourt
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ed0aaefbea
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Merge pull request #3 from LCPQ/master
Merge
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2015-03-30 12:13:02 +02:00 |
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Thomas Applencourt
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757b785f30
|
Fix unit_test
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2015-03-30 11:47:56 +02:00 |
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Thomas Applencourt
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53f473cfae
|
Add EZFIO.cfg to Hartree_fock
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2015-03-30 11:17:09 +02:00 |
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be8818538a
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Completed SVD ezfio for QMC=Chem
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2015-03-28 00:15:09 +01:00 |
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Thomas Applencourt
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b281ab1248
|
Input need a default, not output !
|
2015-03-27 16:56:35 +01:00 |
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Thomas Applencourt
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fe93782666
|
ei_handler write Input_full_ci.ml
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2015-03-27 16:12:47 +01:00 |
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3284b9d645
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Added spindeterminants EZFIO routines
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2015-03-27 13:38:44 +01:00 |
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7679af0061
|
Improved Hartree-Fock convergence
|
2015-03-26 23:57:17 +01:00 |
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ad3a1792a5
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Corrected SegFault with ifort
|
2015-03-26 23:38:40 +01:00 |
|
Thomas Applencourt
|
9d27774df1
|
Cleaning of ezfio_generate_provider.py
|
2015-03-26 20:26:20 +01:00 |
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a500848a8b
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Improved Ocaml makefile
|
2015-03-26 01:35:50 +01:00 |
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951538a01d
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
|
2015-03-26 01:02:12 +01:00 |
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|
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cfb1aac932
|
Repaired QP
|
2015-03-26 00:44:37 +01:00 |
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|
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6b2496d0ed
|
Lots of cleaning in scripts and Makefiles
|
2015-03-26 00:33:45 +01:00 |
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Manu
|
72eb7905bb
|
add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
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2015-03-25 22:41:49 +01:00 |
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Thomas Applencourt
|
7332f5c655
|
INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
|
2015-03-25 15:27:35 +01:00 |
|
Manu
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07f47915e8
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-25 12:10:50 +01:00 |
|
Manu
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29143cbe0a
|
Fixed bugs of DDCI
|
2015-03-25 12:06:50 +01:00 |
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4e852bf9a5
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Fixed EZFIO.cfg
|
2015-03-25 10:54:17 +01:00 |
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8748e8e3f4
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FOrgot EZFIO.cfg
|
2015-03-25 09:30:46 +01:00 |
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a6367d4b57
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Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
|
2015-03-24 19:52:01 +01:00 |
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85d611c1ba
|
Compiles with gfortran. Closes #33
|
2015-03-24 09:39:13 +01:00 |
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7015449031
|
Beginning work on CASINO interface
|
2015-03-23 17:18:48 +01:00 |
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2b4c391c1d
|
Cleaning of types in mo integrals
|
2015-03-22 20:48:37 +01:00 |
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59045f3f73
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2015-03-20 11:35:45 +01:00 |
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a094629601
|
Added Huckel guess and fixed compatibility with new EMSL
|
2015-03-20 11:34:24 +01:00 |
|
Manu
|
3f001ce4cf
|
corrected DDCI
|
2015-03-20 10:58:24 +01:00 |
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695df46a77
|
Accelerated H_core guess O(N4) -> O(N3)
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2015-03-20 09:03:50 +01:00 |
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3205f83db0
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Added SVD test program
|
2015-03-20 00:15:58 +01:00 |
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f4fe3c4035
|
Added SVD providers and routines
|
2015-03-20 00:15:34 +01:00 |
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5c957cf1f2
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Merged eginer-master
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2015-03-19 21:14:52 +01:00 |
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39bf2889ce
|
Removed memory bottleneck in CISD SC2
|
2015-03-19 14:08:26 +01:00 |
|
Manu
|
e700670de4
|
corrected NEEDED_MODULES in src
|
2015-03-18 13:16:53 +01:00 |
|
Manu
|
31dc7cc641
|
add create_excitations.irp.f
|
2015-03-18 11:38:55 +01:00 |
|
Manu
|
f5315414b0
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-18 11:35:39 +01:00 |
|
Manu
|
6a6c197b9a
|
updated NEEDED_MODULES in src repository
|
2015-03-18 11:35:16 +01:00 |
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17d7bda91c
|
Cleaned output of CISD SC2
|
2015-03-17 22:39:11 +01:00 |
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3515cf953b
|
Better estimated PT2
|
2015-03-16 18:30:38 +01:00 |
|
Manu
|
a4593d7e17
|
DDCI is working from scratch
|
2015-03-16 17:33:37 +01:00 |
|
Manu
|
1291270ee9
|
modified minor things in DDCI
|
2015-03-16 17:18:52 +01:00 |
|
Manu
|
0ac8bc5b0b
|
add inact bitmask/virtual bitmasks and 2h-2p filter
|
2015-03-16 14:39:31 +01:00 |
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487ec77613
|
Added CAS_SD and generators_CAS
|
2015-03-02 13:58:00 +01:00 |
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b358afb610
|
Changed bitmask_reference to bitmask_cas
|
2015-03-02 12:06:31 +01:00 |
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c6886056b3
|
Bitmasks documentation
|
2015-03-02 10:38:06 +01:00 |
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7a71170f5f
|
Bitmasks documentation
|
2015-03-02 10:32:04 +01:00 |
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fa725b305e
|
Bug when N_int > 4 corrected
|
2015-02-23 19:24:21 +01:00 |
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b7beac4557
|
Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
|
2015-02-23 12:37:43 +01:00 |
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3530cb67d1
|
Bug when saving excited states solevd
|
2015-02-12 16:36:41 +01:00 |
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8ad5ab45fc
|
Bug in irpf90 installation
|
2015-01-19 16:37:29 +01:00 |
|
Anthony Scemama
|
aec0bc01e7
|
Update README.rst
|
2015-01-19 11:13:28 +01:00 |
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f735a6f7c4
|
Added interface for NECI
|
2015-01-19 10:41:58 +01:00 |
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b16f2a7e48
|
Minor changes
|
2015-01-19 10:38:07 +01:00 |
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9676f62674
|
A lot of cleaning. Removed CIS_dressed.
|
2015-01-15 14:00:00 +01:00 |
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17ee86908f
|
make -j NPROC
|
2015-01-11 21:40:04 +01:00 |
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32ce5e46d0
|
make compiles everything
|
2015-01-11 20:28:33 +01:00 |
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d6e172ca4a
|
Repaired SCF
|
2015-01-11 16:01:46 +01:00 |
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292261dc2a
|
Added INSTALL.md
|
2015-01-09 23:52:44 +01:00 |
|
Manu
|
134cefd8cc
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/determinants.irp.f
src/NEEDED_MODULES
|
2015-01-09 17:12:42 +01:00 |
|
Manu
|
04206f8d31
|
mend
|
2015-01-09 17:11:31 +01:00 |
|
Manu
|
28a733ef8d
|
add primitive basis and correct NEEDED_MODULES
|
2015-01-09 16:58:24 +01:00 |
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dc590f5bb5
|
Compiles again
|
2015-01-08 20:35:29 +01:00 |
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0d5de32c29
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2015-01-08 20:15:32 +01:00 |
|
Manu
|
c759078572
|
add ao_overlap.irp.f and NEEDED_MODULES for Molden
|
2015-01-08 16:22:19 +01:00 |
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e93477c205
|
Better qp_edit.ml for errors in determinants
|
2015-01-08 00:19:51 +01:00 |
|
Manu
|
7f6e33b9be
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/AOs/aos.irp.f
src/Dets/determinants.irp.f
src/NEEDED_MODULES
|
2015-01-07 18:05:09 +01:00 |
|
Manu
|
077816dfff
|
Minor changes
|
2015-01-07 17:59:31 +01:00 |
|
Manu
|
0242bf9303
|
Molden interface
|
2015-01-07 16:52:58 +01:00 |
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2365aeb4da
|
save energy in ezfio
|
2015-01-06 19:12:17 +01:00 |
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85cf60bc97
|
Do an H_core guess in Hartree-Fock is MOs don't exist
|
2015-01-04 22:29:19 +01:00 |
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e3fff202b8
|
Added MD5 key in AOs for check in MOs
|
2014-12-26 00:17:34 +01:00 |
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177c6722ac
|
Added 6-31g_star basis set
|
2014-12-11 01:37:49 +01:00 |
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c934814821
|
Correct again bug in occ_pattern
|
2014-12-10 16:06:50 +01:00 |
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dce39c7dd1
|
Cleaning in determinants
|
2014-11-28 23:01:29 +01:00 |
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4f630520d1
|
Added sorting with 3 1st electrons
|
2014-11-28 19:50:48 +01:00 |
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94cb029ba6
|
Cleaning in determinants
|
2014-11-28 09:48:56 +01:00 |
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47d8660402
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-13 10:59:00 +01:00 |
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19cf9deeb7
|
N_det-1 in bit_tmp
|
2014-11-13 10:58:23 +01:00 |
|
Manu
|
c8a24f1080
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-13 10:43:30 +01:00 |
|
Manu
|
66ab8d5e2a
|
Bug in bit_tmp
|
2014-11-13 10:43:26 +01:00 |
|
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|
be4baee2e8
|
Now ocaml compiles again
|
2014-11-12 21:58:13 +01:00 |
|
Manu
|
5a49f18d65
|
Minor modifs
|
2014-11-12 14:26:57 +01:00 |
|
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9fd9159f04
|
Update scripts for irpf90 and ezfio
|
2014-11-04 01:03:50 +01:00 |
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ea1a4523c1
|
Added ~mo_tot_num in MO_number.of_int
|
2014-10-30 12:25:20 +01:00 |
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b983563551
|
Corrected S^2 eigenfunction bug
|
2014-10-28 17:56:29 +01:00 |
|
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82a285774c
|
Bug in psi_det N_det psi_coef
|
2014-10-28 17:16:51 +01:00 |
|
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|
523793d39f
|
If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
|
2014-10-27 22:08:45 +01:00 |
|
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adadc45efa
|
Added lock on selection buffer
|
2014-10-27 15:33:22 +01:00 |
|
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|
f95fee22bf
|
Checking map_integrals.irp.f
|
2014-10-27 12:40:30 +01:00 |
|
Manu
|
4beca8f42d
|
Starting work on DDCI
|
2014-10-24 19:28:54 +02:00 |
|
Thomas APPLENCOURT
|
ed977defac
|
Write good format for the ezfio mo_classif
|
2014-10-22 09:59:50 +02:00 |
|
Thomas APPLENCOURT
|
410f564a04
|
Remove one useless if in N_det
|
2014-10-21 09:40:46 +02:00 |
|
|
|
7f76f8e2c6
|
Added Input_determinants.ml
|
2014-10-20 12:19:12 +02:00 |
|
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|
fea8dfd891
|
Updated save_for_qmcchem (mo_classif)
|
2014-10-17 15:07:07 +02:00 |
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|
fd5f3dfcff
|
Logfactorial for binom
|
2014-10-16 23:13:38 +02:00 |
|
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|
f79d6dd622
|
Optimized provides in if statements
|
2014-10-15 15:19:34 +02:00 |
|
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|
8343697d6f
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Removed touch in copy_H_apply_buffer_to_wf
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2014-10-15 14:06:47 +02:00 |
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85709d2fd4
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Eigenstate of S^2 OK
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2014-10-15 10:08:00 +02:00 |
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5119450119
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Accelerated openmp selection
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2014-10-14 17:30:30 +02:00 |
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f18f96e76e
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Integrals AO not recalcaulated if not necessary
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2014-10-10 14:59:03 +02:00 |
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12d6f6a568
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Added ocaml qp_run
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2014-10-10 00:26:49 +02:00 |
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c1d8e6d29a
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Corrected bug when reading basis set
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2014-10-09 12:26:17 +02:00 |
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Anthony Scemama
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72c8a93249
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Corrected NEEDED_MODULES
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2014-10-09 10:36:29 +02:00 |
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1f17af5306
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NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
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2014-10-08 23:24:55 +02:00 |
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0ee2a47d2e
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Improved qpackage command
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2014-10-08 23:06:47 +02:00 |
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692eba018d
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Options n_states_diag in ezfio corrected
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2014-10-08 13:14:51 +02:00 |
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45d9331cd7
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-10-08 12:00:45 +02:00 |
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e7b81a11de
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Added qp_print.ml
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2014-10-07 19:33:11 +02:00 |
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Manu
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590cc9574b
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Working on S^2
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2014-10-07 16:23:19 +02:00 |
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Manu
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8718f5fd35
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minor changes
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2014-10-06 15:49:16 +02:00 |
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0a8ebcfbd3
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Test fock orb
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2014-10-04 09:28:35 +02:00 |
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34d81fc372
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MO to AO and AO to MO subroutines
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2014-10-03 15:24:04 +02:00 |
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9a439a25ac
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Added progress bar
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2014-10-02 01:06:13 +02:00 |
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444c45a06b
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Forgot file
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2014-10-01 21:00:57 +02:00 |
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3cc8fca451
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Fixed issue #12
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2014-09-29 20:36:48 +02:00 |
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609cc1b7a4
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Accelerated AO integrals
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2014-09-26 19:17:00 +02:00 |
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9485610d5d
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Vector aligned accelerates AO integrals
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2014-09-26 14:52:27 +02:00 |
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79457c87fb
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15% acceleration in AOs
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2014-09-26 14:35:39 +02:00 |
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1efb1c3687
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Gained another 21% on AO integrals
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2014-09-25 00:35:24 +02:00 |
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56df7257af
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35% acceleration of AO integrals
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2014-09-24 17:53:52 +02:00 |
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f99c4c16cf
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Small HF acceleration
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2014-09-22 23:41:19 +02:00 |
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466fb8eb50
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Safer thresholds in integrals
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2014-09-22 22:00:42 +02:00 |
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8842c1ff76
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Direct integral driven HF
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2014-09-22 21:02:10 +02:00 |
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636d6b2e0d
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Hartree-Fock is lightning fast
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2014-09-22 20:19:56 +02:00 |
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de866cf780
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Merge branch 'master' into HF_accel
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2014-09-22 18:26:56 +02:00 |
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0f6cecccfa
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HF small Acceleration
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2014-09-22 18:26:22 +02:00 |
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eb25d52e22
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Not working
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2014-09-20 23:45:18 +02:00 |
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3918134a4f
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Added Schrwartz screening
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2014-09-19 11:35:53 +02:00 |
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1316735589
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Added key -> i,j,k,l function in maps
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2014-09-19 11:32:45 +02:00 |
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ef46f87bc6
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Accelerated Hartree-Fock
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2014-09-19 02:01:06 +02:00 |
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0fb8c3b7ae
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xyz to ezfio works
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2014-09-18 17:01:43 +02:00 |
|
Anthony Scemama
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3c0bdc9572
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Added truncate_wf
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2014-09-17 12:27:04 +02:00 |
|
Anthony Scemama
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9bce6b8a2e
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Added default for n_int in ocaml
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2014-09-17 11:49:00 +02:00 |
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cb509d2d93
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Changing qp_set_mo_class.ml. Not finished yet
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2014-09-16 18:58:42 +02:00 |
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17c71c3162
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Selectors and generators default -> 0.999 of norm
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2014-09-06 01:04:48 +02:00 |
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cf475aedf7
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Acceleration
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2014-09-06 00:51:55 +02:00 |
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b2e65031e6
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Acceleration : parallelism of PT2
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2014-09-05 23:55:03 +02:00 |
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563a8bea4d
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Added xyz types in symmetry (ocaml)
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2014-08-27 16:38:13 +02:00 |
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9bffc0883b
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Added molecule in ocaml
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2014-08-24 20:00:26 +02:00 |
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96de00ea77
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Removed check_output in update_README.py
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2014-08-24 17:22:12 +02:00 |
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Manu
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1229781220
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Bug in map_integrals.irp.d fixed
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2014-08-21 11:14:30 +02:00 |
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Manu
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8a966ed732
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Bug fixed in perturbation_projected_sc2
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2014-08-16 19:00:29 +02:00 |
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Manu
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6f805d17d5
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CISD_SC2_selection with n_det_max_cisd_sc2, pt2_max and do_pt2_end
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2014-08-16 16:06:27 +02:00 |
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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +02:00 |
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61771af83a
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Removed H_apply_threshold
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2014-07-29 12:11:26 +02:00 |
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