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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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Thomas Applencourt
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295579b7d9
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Add docopt for a beter ei_handler.py cli
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2015-04-02 10:28:44 +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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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 |
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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
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2015-04-01 13:22:00 +02:00 |
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Thomas Applencourt
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00be8bc06a
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precision for unit test set to 5.e-8
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2015-03-31 13:41:20 +02:00 |
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Thomas Applencourt
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274f2752d0
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Add gitignore to ezfio_default for filter generated file
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2015-03-31 11:59:47 +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
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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
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2015-03-31 11:41:07 +02:00 |
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Thomas Applencourt
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2c0480fcd8
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Ocaml generator need l_ezfio_name and not l_provider
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2015-03-31 11:14:45 +02:00 |
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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
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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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e9665c276c
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Add cisd_sc2_selected to qp_edit
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2015-03-30 17:56:17 +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 |
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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 |
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Thomas Applencourt
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96d69921ff
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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
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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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c484b9cf93
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Set parameter in unit_test.py
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2015-03-30 11:57:42 +02:00 |
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Thomas Applencourt
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757b785f30
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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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d458696fcb
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Add convert_ezfio.sh
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2015-03-30 11:21:34 +02:00 |
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Thomas Applencourt
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53f473cfae
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Add EZFIO.cfg to Hartree_fock
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2015-03-30 11:17:09 +02:00 |
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Thomas Applencourt
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1cb8a7bdd9
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Remove
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2015-03-30 10:48:52 +02:00 |
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Thomas Applencourt
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94b0209b01
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I guess with Input_full_ci is beter...
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2015-03-30 10:38:13 +02:00 |
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Thomas Applencourt
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125e7d4c8f
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Add doc and global varialbe in unit_test
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2015-03-30 10:37:11 +02:00 |
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Thomas Applencourt
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aa7bfdc46d
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Beter unit test
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2015-03-30 10:15:35 +02:00 |
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Thomas Applencourt
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6bdbe6a78c
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Cleaning ei_handler.py
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2015-03-30 09:45:00 +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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d9e6c9f708
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First try of unit test
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2015-03-27 19:04:08 +01:00 |
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Thomas Applencourt
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d76f3683e1
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Fixed ocaml generator
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2015-03-27 18:15:23 +01:00 |
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Anthony Scemama
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e7f0704365
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Merge pull request #44 from scemama/master
Fix IRPF90 variable
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2015-03-27 18:14:15 +01:00 |
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Thomas Applencourt
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ba190353e8
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ei_handler now handle ezfio_default
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2015-03-27 17:25:57 +01:00 |
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Thomas Applencourt
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b281ab1248
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Input need a default, not output !
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2015-03-27 16:56:35 +01:00 |
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Thomas Applencourt
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5f84af566c
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Fix veryclean in QPROOT
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2015-03-27 16:16:28 +01:00 |
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Thomas Applencourt
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fe93782666
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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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Thomas Applencourt
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5845768b31
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Cleaning ezfio_generate_ocaml
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2015-03-27 11:20:22 +01:00 |
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Thomas Applencourt
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7db2751cdb
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Add directory for ezfio_interface, first apparition of ezfio_generate_ocaml
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2015-03-27 10:44:39 +01:00 |
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6e4523524b
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Fixed IRPF90 environment variable
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2015-03-27 09:45:37 +01:00 |
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Anthony Scemama
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71c7f14cbb
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Merge pull request #43 from scemama/master
Building corrected
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2015-03-27 09:34:49 +01:00 |
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8bafaeb60f
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Corrected 929420c71f
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2015-03-27 09:06:50 +01:00 |
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929420c71f
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Corrected #33
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2015-03-27 08:43:11 +01:00 |
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Anthony Scemama
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aa40caf9c5
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Merge pull request #42 from scemama/master
Corrected Segfault with ifort
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2015-03-27 00:02:52 +01:00 |
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7679af0061
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Improved Hartree-Fock convergence
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2015-03-26 23:57:17 +01:00 |
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056675fdf3
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Fixed executables list in data
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2015-03-26 23:53:33 +01:00 |
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