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7c0fd00c1f
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Added module DensityFit
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2015-05-13 22:53:26 +02:00 |
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Thomas Applencourt
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6d8004e723
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Change Bielec_integrals => Integrals_Bielec
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2015-05-12 11:30:05 +02:00 |
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Thomas Applencourt
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f628bdee18
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Rename MonoInts into Integrals_Monoelec
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2015-05-12 11:05:07 +02:00 |
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e438d8582b
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Removed Output module
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2015-05-11 19:41:56 +02:00 |
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0c9d9b50dd
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Move do_pseudo
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2015-05-11 15:50:39 +02:00 |
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Thomas Applencourt
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4a45182ff7
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Put pseudo in pseudo and add suport for SIZE un ezfio.cfg
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2015-05-11 14:40:55 +02:00 |
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Thomas Applencourt
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d916fb0b1b
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Fix NEEDED_MODULE and qp_create_module
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2015-05-04 17:30:48 +02:00 |
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Thomas Applencourt
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df086e5edd
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Remove check_dependencies.sh, is no handle by module_handler.py
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2015-05-04 15:53:42 +02:00 |
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Thomas Applencourt
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a531fa6b29
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Add Pseudo_integrals folder
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2015-05-02 12:58:21 +02:00 |
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Thomas Applencourt
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3b59fca0c7
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Add EZFIO.cfg in determinants
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2015-04-20 15:20:38 +02:00 |
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Thomas Applencourt
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1abca0aa68
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Trying to merge
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2015-04-10 18:05:47 +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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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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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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0a8d393dbc
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BiInt => Bielec_integrals
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2015-03-31 10:51:11 +02:00 |
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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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3f001ce4cf
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corrected DDCI
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2015-03-20 10:58:24 +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 |
|
Manu
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e700670de4
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corrected NEEDED_MODULES in src
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2015-03-18 13:16:53 +01:00 |
|
Manu
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6a6c197b9a
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updated NEEDED_MODULES in src repository
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2015-03-18 11:35:16 +01:00 |
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b358afb610
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Changed bitmask_reference to bitmask_cas
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2015-03-02 12:06:31 +01:00 |
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f735a6f7c4
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Added interface for NECI
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2015-01-19 10:41:58 +01:00 |
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9676f62674
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A lot of cleaning. Removed CIS_dressed.
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2015-01-15 14:00:00 +01:00 |
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32ce5e46d0
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make compiles everything
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2015-01-11 20:28:33 +01:00 |
|
Manu
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28a733ef8d
|
add primitive basis and correct NEEDED_MODULES
|
2015-01-09 16:58:24 +01:00 |
|
Manu
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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
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0242bf9303
|
Molden interface
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2015-01-07 16:52:58 +01:00 |
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2365aeb4da
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save energy in ezfio
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2015-01-06 19:12:17 +01:00 |
|
Manu
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5a49f18d65
|
Minor modifs
|
2014-11-12 14:26:57 +01:00 |
|
Anthony Scemama
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72c8a93249
|
Corrected NEEDED_MODULES
|
2014-10-09 10:36:29 +02:00 |
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34d81fc372
|
MO to AO and AO to MO subroutines
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2014-10-03 15:24:04 +02:00 |
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563a8bea4d
|
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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a451a89e5a
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Accelerated selection using dichotomy
|
2014-06-02 15:18:45 +02:00 |
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cff9652d79
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Moved all SC2 stuff to SC2 directory
|
2014-06-02 10:45:32 +02:00 |
|
Manu
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868ef807bd
|
CISD_SC2 ok, CISD_SC2_selected ok
|
2014-05-30 18:07:04 +02:00 |
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1ba8f49949
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Corrected bugs
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2014-05-28 23:12:00 +02:00 |
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9897ba6c19
|
CISD selection + MP2 clean
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2014-05-27 17:30:44 +02:00 |
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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
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a345c0ce31
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Dangerous commit
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2014-05-21 16:37:54 +02:00 |
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80f863ef3a
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Accelerated Davidson
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2014-05-17 14:20:55 +02:00 |
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b02cfe8dc3
|
CISD OK
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2014-05-13 13:57:58 +02:00 |
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0764aa259d
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Added Mono Integrals. Works in openMP
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2014-04-16 22:16:32 +02:00 |
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726ee68187
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MO SCF iterations
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2014-04-15 10:44:22 +02:00 |
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01aae7bf4d
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Added README.rst in all directories
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2014-04-03 16:23:27 +02:00 |
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ef42d6ebc4
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Simplified Makefiles
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2014-04-03 13:59:51 +02:00 |
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f9f3fac7ff
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Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES
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2014-04-03 11:19:41 +02:00 |
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