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dbe5d038d7
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Forgot -p0 option to patch corrected
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2015-01-12 17:30:39 +01:00 |
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bb56f87271
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Skipping patch error corrected
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2015-01-12 17:26:31 +01:00 |
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1e60e9c920
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Curl compiled by default with insecure SSL patch
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2015-01-12 17:24:10 +01:00 |
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1f9a128793
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Added EMSL_local in qp_create..
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2015-01-12 16:59:07 +01:00 |
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dc590f5bb5
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Compiles again
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2015-01-08 20:35:29 +01:00 |
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9fd9159f04
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Update scripts for irpf90 and ezfio
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2014-11-04 01:03:50 +01:00 |
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4bae97159b
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Improved setup_environment.sh
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2014-10-29 22:25:30 +01:00 |
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b983563551
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Corrected S^2 eigenfunction bug
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2014-10-28 17:56:29 +01:00 |
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3fd80125e4
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
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11663c96da
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Improved setup scripts
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2014-10-23 23:44:46 +02:00 |
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5bbdbb6ec5
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Improved setup scripts to auto-install curl and m4
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2014-10-23 22:40:21 +02:00 |
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fd5f3dfcff
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Logfactorial for binom
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2014-10-16 23:13:38 +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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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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0ee2a47d2e
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Improved qpackage command
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2014-10-08 23:06:47 +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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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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cac713584d
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-09-10 15:01:26 +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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9e34e22e62
|
Cleaning scripts
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2014-09-02 16:22:00 +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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942b9339c6
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Added ezfio_defaults in data
|
2014-07-29 14:23:33 +02:00 |
|
Manu
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a282c8d4ae
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Wall_0
|
2014-07-16 14:03:05 +02:00 |
|
Manu
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a3f1fce4aa
|
selectors_max fixed
|
2014-06-27 10:36:40 +02:00 |
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c95e93b0c5
|
Added qpackage run command
|
2014-06-27 01:27:09 +02:00 |
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a8e0869151
|
Added qpackage run command
|
2014-06-27 01:26:46 +02:00 |
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|
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ff86d51c5f
|
Hartree-Fock works well
|
2014-06-25 14:58:58 +02:00 |
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0fb0b9e2ec
|
Put do_mono/diexcitations in generate_h_apply.py
|
2014-06-20 15:23:04 +02:00 |
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33e8f41268
|
Save wavefunction
|
2014-06-07 22:07:50 +02:00 |
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103a3d92f4
|
Acceleration for single ref methods
|
2014-06-06 16:19:14 +02:00 |
|
|
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7e0b254c48
|
Introduced ib_jb pairs in H_apply
|
2014-06-06 14:51:00 +02:00 |
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|
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c91e1749f2
|
Accelerated selection
|
2014-06-02 21:43:55 +02:00 |
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|
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79ad24bee4
|
Accelerated openmp
|
2014-06-02 18:49:34 +02:00 |
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|
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a67225a1a3
|
Accelerated det_connections
|
2014-06-02 18:21:17 +02:00 |
|
|
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dc3d433d30
|
Even better selection
|
2014-06-02 16:42:33 +02:00 |
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a451a89e5a
|
Accelerated selection using dichotomy
|
2014-06-02 15:18:45 +02:00 |
|
|
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60faffaae5
|
Prints in selection
|
2014-05-31 01:18:02 +02:00 |
|
Manu
|
868ef807bd
|
CISD_SC2 ok, CISD_SC2_selected ok
|
2014-05-30 18:07:04 +02:00 |
|
|
|
ab799d5acb
|
Multistate corrected
|
2014-05-29 03:40:06 +02:00 |
|
|
|
1ba8f49949
|
Corrected bugs
|
2014-05-28 23:12:00 +02:00 |
|
|
|
9897ba6c19
|
CISD selection + MP2 clean
|
2014-05-27 17:30:44 +02:00 |
|
|
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d8350efb49
|
Davidson convergence criteria
|
2014-05-27 00:19:03 +02:00 |
|
|
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37a639c62c
|
Cleaned selection.
|
2014-05-26 13:09:32 +02:00 |
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|
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583e8859d0
|
CISD is cleaned. Perturbation/selection is broken
|
2014-05-25 01:18:41 +02:00 |
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|
|
741cd36db2
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD/README.rst
src/CISD/SC2.irp.f
src/CISD/cisd.irp.f
src/Dets/README.rst
src/Dets/determinants.irp.f
src/Dets/slater_rules.irp.f
src/Perturbation/README.rst
|
2014-05-24 03:29:35 +02:00 |
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|
|
64a14b52e9
|
Selection and perturbation work. Introduced new tests.
|
2014-05-24 02:39:18 +02:00 |
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|
|
a345c0ce31
|
Dangerous commit
|
2014-05-21 16:37:54 +02:00 |
|
|
|
80f863ef3a
|
Accelerated Davidson
|
2014-05-17 14:20:55 +02:00 |
|
|
|
59c37a79ff
|
Update documentation
|
2014-05-14 00:10:03 +02:00 |
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