Thomas Applencourt
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37e049ea1a
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Add ezfio support
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2015-04-03 18:44:08 +02:00 |
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Thomas Applencourt
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e5c2d5ee65
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add michel routine
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2015-04-03 13:34:27 +02:00 |
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Thomas Applencourt
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26e41d52a5
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Fix conflicts
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2015-04-02 15:04:18 +02:00 |
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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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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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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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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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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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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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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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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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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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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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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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ad3a1792a5
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Corrected SegFault with ifort
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2015-03-26 23:38:40 +01:00 |
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Thomas Applencourt
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9d27774df1
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Cleaning of ezfio_generate_provider.py
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2015-03-26 20:26:20 +01:00 |
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a500848a8b
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Improved Ocaml makefile
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2015-03-26 01:35:50 +01:00 |
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951538a01d
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
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2015-03-26 01:02:12 +01:00 |
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cfb1aac932
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Repaired QP
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2015-03-26 00:44:37 +01:00 |
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6b2496d0ed
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Lots of cleaning in scripts and Makefiles
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2015-03-26 00:33:45 +01:00 |
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Manu
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72eb7905bb
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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
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7332f5c655
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INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
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2015-03-25 15:27:35 +01:00 |
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Manu
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07f47915e8
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-25 12:10:50 +01:00 |
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Manu
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29143cbe0a
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Fixed bugs of DDCI
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2015-03-25 12:06:50 +01:00 |
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4e852bf9a5
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Fixed EZFIO.cfg
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2015-03-25 10:54:17 +01:00 |
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8748e8e3f4
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FOrgot EZFIO.cfg
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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
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2015-03-24 19:52:01 +01:00 |
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85d611c1ba
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Compiles with gfortran. Closes #33
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2015-03-24 09:39:13 +01:00 |
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7015449031
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Beginning work on CASINO interface
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2015-03-23 17:18:48 +01:00 |
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2b4c391c1d
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Cleaning of types in mo integrals
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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
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Added Huckel guess and fixed compatibility with new EMSL
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2015-03-20 11:34:24 +01:00 |
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Manu
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3f001ce4cf
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corrected DDCI
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2015-03-20 10:58:24 +01:00 |
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695df46a77
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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
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2015-03-20 00:15:58 +01:00 |
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f4fe3c4035
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Added SVD providers and routines
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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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