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330de7b32f
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H with pseudo doesnt segfault
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2016-05-10 18:38:54 +02:00 |
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078ee95e12
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Bug in ei_handler
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2016-05-04 16:14:59 +02:00 |
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d35d555eda
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Davidson thresold
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2016-05-02 10:31:57 +02:00 |
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68247ee14a
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Repaired qp_ao_ints
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2016-04-19 20:34:43 +02:00 |
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1013b6f7f7
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Replaced PUSH/PULL by REQ/REP
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2016-04-18 12:51:50 +02:00 |
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4dda44e324
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Added swap_mos program
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2016-04-04 12:43:50 +02:00 |
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Yann Garniron
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1469822e94
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corrected bug in MRCC
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2016-03-31 10:40:39 +02:00 |
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c504518542
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MRCC acceleration
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2016-03-29 23:18:26 +02:00 |
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6b3ba6a99e
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Fixed QMCPACK bugs (Issue #154)
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2016-03-07 20:13:43 +01:00 |
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d17af2fdc7
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Added clean context termination to ZMQ
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2016-02-22 20:17:48 +01:00 |
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d49dcb7d8f
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Terminating ZMQ context when parallel calculation is finished
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2016-02-22 19:41:41 +01:00 |
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9cb9139537
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Remove dead code
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2016-02-19 15:07:38 +01:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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8f5ba570ea
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Comments of Anthony taken into account
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2016-02-18 11:33:26 +01:00 |
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Emmanuel Giner
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bc6c26fb73
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Add the FOBOCI routines
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2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
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27a121bc1b
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added print_hcc and OVB plugin
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2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
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2016-02-16 18:32:53 +01:00 |
|
Emmanuel Giner
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6bbc24c1ec
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Added the diagonalize_s2 option
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2016-02-16 17:43:26 +01:00 |
|
Emmanuel Giner
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92dd252be0
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added the All_singles module
|
2016-02-16 11:14:19 +01:00 |
|
Lorenzo Tenti
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6d30dabc8b
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Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
|
2016-02-12 12:27:13 +01:00 |
|
Thomas Applencourt
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3d12ee82da
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Merge pull request #137 from TApplencourt/master
Corected script qmcpack
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2016-02-08 14:43:13 +01:00 |
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TApplencourt
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ad21a3b8ce
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Solve OpenMP segfault lock init
|
2016-02-08 09:49:40 +01:00 |
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647d4ad6de
|
Corrected bug with sperical guess
|
2016-02-04 23:33:40 +01:00 |
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6e6a8ac82a
|
Corrected bug in spherical guess MOs
|
2016-02-04 10:56:39 +01:00 |
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8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
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8a5585c4be
|
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
ocaml/qp_create_ezfio_from_xyz.ml
ocaml/qp_edit.ml
tests/bats/qp.bats
|
2016-01-26 14:43:09 +01:00 |
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fa2187fea0
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Corrected again bug for 64th MO
|
2016-01-26 01:08:07 +01:00 |
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42b0f7ed13
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Pseudo is set by ocaml functions
|
2016-01-25 22:45:23 +01:00 |
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a78852b96a
|
Corrected bug in Slater rules (64th MO)
|
2016-01-25 22:17:55 +01:00 |
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ae9599c601
|
Added qmcpack module
|
2016-01-19 17:06:57 +01:00 |
|
TApplencourt
|
f8d44cc0c5
|
Fixing issue
|
2016-01-14 17:00:46 +01:00 |
|
TApplencourt
|
1969a463fe
|
Some modif for the interface with qmcpack
|
2016-01-14 15:18:31 +01:00 |
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|
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06cada2d92
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Minor changes in tests
|
2016-01-06 20:53:40 +01:00 |
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3aaa879d8a
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Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
|
2016-01-05 01:38:35 +01:00 |
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|
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b72c8a03f6
|
Improved tests
|
2016-01-05 01:04:52 +01:00 |
|
Yann Garniron
|
aa6d4c23a5
|
cleaning
|
2016-01-03 10:07:03 +01:00 |
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|
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97a966df04
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Threshold in MO transformation
|
2016-01-02 22:04:24 +01:00 |
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|
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1e15ebd70b
|
Changed default threshold for HF and davidson
|
2016-01-02 22:02:24 +01:00 |
|
Yann Garniron
|
16135a7248
|
reduced RAM requirement
|
2016-01-01 11:47:17 +01:00 |
|
Yann Garniron
|
e207c1d51a
|
subroutine merdge
|
2015-12-18 16:19:09 +01:00 |
|
Yann Garniron
|
97bc25183f
|
bug in idx_microlist
|
2015-12-18 13:40:03 +01:00 |
|
Yann Garniron
|
3fd6e3c83b
|
optimized
|
2015-12-18 12:07:49 +01:00 |
|
Yann Garniron
|
9a515ed0b6
|
better microlist
|
2015-12-17 22:06:57 +01:00 |
|
Yann Garniron
|
424682a7a1
|
apparently working microlist
|
2015-12-16 16:41:22 +01:00 |
|
Yann Garniron
|
786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +01:00 |
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|
|
6cd35b90bf
|
thr
|
2015-12-11 15:32:05 +01:00 |
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ffaa461afc
|
Added thresh to constants
|
2015-12-11 14:52:29 +01:00 |
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13857ccebe
|
Using normalized atomic basis functions now
|
2015-12-11 14:32:41 +01:00 |
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|
|
204984bdd8
|
Fixed AO integrals (reliable socket)
|
2015-12-09 23:20:34 +01:00 |
|
|
|
9661db8cf8
|
Updated bitmasks when the number of MOs is < ao_num
|
2015-12-09 21:21:03 +01:00 |
|
