|
|
fd5f3dfcff
|
Logfactorial for binom
|
2014-10-16 23:13:38 +02:00 |
|
|
|
8343697d6f
|
Removed touch in copy_H_apply_buffer_to_wf
|
2014-10-15 14:06:47 +02:00 |
|
|
|
85709d2fd4
|
Eigenstate of S^2 OK
|
2014-10-15 10:08:00 +02:00 |
|
|
|
12d6f6a568
|
Added ocaml qp_run
|
2014-10-10 00:26:49 +02:00 |
|
|
|
0ee2a47d2e
|
Improved qpackage command
|
2014-10-08 23:06:47 +02:00 |
|
|
|
9a439a25ac
|
Added progress bar
|
2014-10-02 01:06:13 +02:00 |
|
Anthony Scemama
|
9bce6b8a2e
|
Added default for n_int in ocaml
|
2014-09-17 11:49:00 +02:00 |
|
|
|
cac713584d
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-09-10 15:01:26 +02:00 |
|
|
|
b2e65031e6
|
Acceleration : parallelism of PT2
|
2014-09-05 23:55:03 +02:00 |
|
|
|
9e34e22e62
|
Cleaning scripts
|
2014-09-02 16:22:00 +02:00 |
|
|
|
96de00ea77
|
Removed check_output in update_README.py
|
2014-08-24 17:22:12 +02:00 |
|
|
|
942b9339c6
|
Added ezfio_defaults in data
|
2014-07-29 14:23:33 +02:00 |
|
Manu
|
a282c8d4ae
|
Wall_0
|
2014-07-16 14:03:05 +02:00 |
|
Manu
|
a3f1fce4aa
|
selectors_max fixed
|
2014-06-27 10:36:40 +02:00 |
|
|
|
c95e93b0c5
|
Added qpackage run command
|
2014-06-27 01:27:09 +02:00 |
|
|
|
a8e0869151
|
Added qpackage run command
|
2014-06-27 01:26:46 +02:00 |
|
|
|
ff86d51c5f
|
Hartree-Fock works well
|
2014-06-25 14:58:58 +02:00 |
|
|
|
0fb0b9e2ec
|
Put do_mono/diexcitations in generate_h_apply.py
|
2014-06-20 15:23:04 +02:00 |
|
|
|
33e8f41268
|
Save wavefunction
|
2014-06-07 22:07:50 +02:00 |
|
|
|
103a3d92f4
|
Acceleration for single ref methods
|
2014-06-06 16:19:14 +02:00 |
|
|
|
7e0b254c48
|
Introduced ib_jb pairs in H_apply
|
2014-06-06 14:51:00 +02:00 |
|
|
|
c91e1749f2
|
Accelerated selection
|
2014-06-02 21:43:55 +02:00 |
|
|
|
79ad24bee4
|
Accelerated openmp
|
2014-06-02 18:49:34 +02:00 |
|
|
|
a67225a1a3
|
Accelerated det_connections
|
2014-06-02 18:21:17 +02:00 |
|
|
|
dc3d433d30
|
Even better selection
|
2014-06-02 16:42:33 +02:00 |
|
|
|
a451a89e5a
|
Accelerated selection using dichotomy
|
2014-06-02 15:18:45 +02:00 |
|
|
|
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 |
|
|
|
d8350efb49
|
Davidson convergence criteria
|
2014-05-27 00:19:03 +02:00 |
|
|
|
37a639c62c
|
Cleaned selection.
|
2014-05-26 13:09:32 +02:00 |
|
|
|
583e8859d0
|
CISD is cleaned. Perturbation/selection is broken
|
2014-05-25 01:18:41 +02:00 |
|
|
|
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 |
|
|
|
64a14b52e9
|
Selection and perturbation work. Introduced new tests.
|
2014-05-24 02:39:18 +02:00 |
|
|
|
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 |
|
|
|
3e7c65d858
|
Updated documentation
|
2014-05-14 00:01:31 +02:00 |
|
|
|
b02cfe8dc3
|
CISD OK
|
2014-05-13 13:57:58 +02:00 |
|
|
|
54d0f4161e
|
Corrected OpenMP bugs
|
2014-04-26 01:18:26 +02:00 |
|
|
|
0764aa259d
|
Added Mono Integrals. Works in openMP
|
2014-04-16 22:16:32 +02:00 |
|
|
|
74c2658546
|
Run tests in parallel using python multiprocessing pool
|
2014-04-07 21:15:01 +02:00 |
|
|
|
c70e4591a9
|
Tests for integration
|
2014-04-07 20:01:30 +02:00 |
|
|
|
48c8616c29
|
Ezfio_files tested
|
2014-04-07 17:36:19 +02:00 |
|
|
|
65ffb4ad5f
|
Setup testing environment
|
2014-04-07 16:56:29 +02:00 |
|
|
|
1e5c09f75a
|
Fetch input MD5 files from the web into cache directory
|
2014-04-07 15:57:57 +02:00 |
|
|
|
950876f794
|
Removed wget requirement
|
2014-04-07 15:45:19 +02:00 |
|
|
|
346731bddc
|
Renamed test inputs
|
2014-04-07 15:18:11 +02:00 |
|
|
|
550547e54b
|
Added checked inputs for tests.
|
2014-04-07 00:39:18 +02:00 |
|
|
|
796394d798
|
Bugs in unarchive EZFIO
|
2014-04-05 01:07:42 +02:00 |
|
|
|
99b4de3939
|
Archive and unarchive EZFIO input files works
|
2014-04-04 01:34:33 +02:00 |
|
|
|
f0cba523df
|
Auto insert HTTP links to other modules in the README.rst file.
|
2014-04-04 00:47:13 +02:00 |
|
|
|
166df2ba8d
|
Auto-update README.rst
|
2014-04-04 00:41:43 +02:00 |
|
|
|
c7768ba335
|
Added MD5 archive script for test input files
|
2014-04-03 17:43:50 +02:00 |
|
|
|
01aae7bf4d
|
Added README.rst in all directories
|
2014-04-03 16:23:27 +02:00 |
|
|
|
ef42d6ebc4
|
Simplified Makefiles
|
2014-04-03 13:59:51 +02:00 |
|
|
|
20ed8c923a
|
Simplified Makefiles
|
2014-04-03 11:28:54 +02:00 |
|
|
|
f9f3fac7ff
|
Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES
|
2014-04-03 11:19:41 +02:00 |
|
|
|
a89f032e15
|
Added MOs and bitmasks
|
2014-04-03 01:59:48 +02:00 |
|
|
|
d649150543
|
Added scripts
|
2014-04-03 01:45:22 +02:00 |
|
|
|
20e3488df7
|
Add scripts and .gitignore
|
2014-04-01 11:34:35 +02:00 |
|
