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21a9b30d2d
|
Added Zmatrix module
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2016-09-08 22:40:58 +02:00 |
|
Yann Garniron
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18084047e4
|
compiles - does not work
|
2016-09-05 17:16:09 +02:00 |
|
Yann Garniron
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db3c8bb87b
|
init - not working
|
2016-09-01 14:43:13 +02:00 |
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|
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732fa657f0
|
pseudo
|
2016-08-05 23:51:24 +02:00 |
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|
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807c7b8ce6
|
Lambda-free MRCC now works
|
2016-08-05 17:53:20 +02:00 |
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|
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8b530a6db6
|
Added PT2 to FCI ZMQ
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2016-08-04 15:15:14 +02:00 |
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|
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eb15a392be
|
No more davidson on clients
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2016-08-01 23:08:22 +02:00 |
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|
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2dd38c0bdb
|
Corrected linger bug
|
2016-08-01 20:31:23 +02:00 |
|
|
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36a6bd01c6
|
Removed prints
|
2016-08-01 20:03:46 +02:00 |
|
Yann Garniron
|
3bd401513d
|
Bugs
|
2016-08-01 17:15:03 +02:00 |
|
Yann Garniron
|
8da0509c5e
|
Massively parallel selection
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2016-08-01 16:05:40 +02:00 |
|
garniron
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b3df66cd89
|
Merge pull request #16 from scemama/develop
Develop
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2016-07-29 10:50:02 +02:00 |
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|
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42a5b96b0d
|
Added Energy to qp_run
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2016-07-28 18:53:24 +02:00 |
|
Yann Garniron
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e2e28fb301
|
merge with scemama/develop
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2016-07-27 16:06:44 +02:00 |
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|
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f1d5782aef
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Little optimizations
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2016-07-27 14:05:51 +02:00 |
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|
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e681b7c37d
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task server with pub socket
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2016-07-26 18:29:52 +02:00 |
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|
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91e412c783
|
Optim pseudos
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2016-07-25 21:00:27 +02:00 |
|
Yann Garniron
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03958d15a4
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experimental - reversed past and futur
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2016-07-21 15:28:22 +02:00 |
|
Yann Garniron
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59ace2439e
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in progress - define number of determinants to add
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2016-07-19 10:15:26 +02:00 |
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|
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c9d6f89aa8
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Change in MRCC_utils
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2016-07-18 16:22:42 +02:00 |
|
Yann Garniron
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6f63767823
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in progress - iterations
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2016-07-13 18:12:25 +02:00 |
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|
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4c436783ce
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Better Davidson parallelization
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2016-07-13 01:12:05 +02:00 |
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0c30dc29d3
|
Corrected norm in MRCC
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2016-07-13 01:10:36 +02:00 |
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862883cbde
|
Merge branch 'garniron-master' into develop
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2016-07-07 13:31:29 +02:00 |
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dd441417e8
|
Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
config/ifort.cfg
data/pseudo/tn_df
plugins/MRCC_Utils/H_apply.irp.f
src/Determinants/H_apply_zmq.template.f
src/Determinants/davidson.irp.f
src/Utils/LinearAlgebra.irp.f
|
2016-07-07 13:30:58 +02:00 |
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|
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dccd92d351
|
Minilist
|
2016-07-07 12:48:07 +02:00 |
|
Yann Garniron
|
ee257c3d6f
|
merge with LCPQ
|
2016-07-06 16:15:47 +02:00 |
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|
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4b56ae9a3f
|
Merge branch 'LCPQ-master'
|
2016-07-06 11:30:47 +02:00 |
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8e02fe0497
|
Selection criterion fixed in var_pt2_ratio
|
2016-07-05 14:03:03 +02:00 |
|
|
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025911df0b
|
Optimized parallelism of AO ints
|
2016-06-23 12:16:09 +02:00 |
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|
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c707f3fee0
|
Misplaced deallocate
|
2016-06-20 17:39:55 +02:00 |
|
|
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69f857b690
|
missing end subroutine
|
2016-06-20 16:21:13 +02:00 |
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|
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5a4453b74e
|
Accelerated pot_mo_ints.irp.f
|
2016-06-17 12:42:59 +02:00 |
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|
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27571fc087
|
Forgot files
|
2016-06-16 12:52:39 +02:00 |
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|
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ff391db161
|
mmap seems OK
|
2016-06-16 12:47:08 +02:00 |
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|
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7c523340a2
|
Merge branch 'master' into develop
|
2016-06-16 00:14:14 +02:00 |
|
|
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149c69b161
|
Bug in diagonalize CI
|
2016-06-16 00:14:02 +02:00 |
|
|
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ac40124ac6
|
Move mmap.f90
|
2016-06-15 14:23:19 +02:00 |
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|
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39366f7ec1
|
mmap works for integrals
|
2016-06-14 13:59:05 +02:00 |
|
Anthony Scemama
|
1bb1575da2
|
Merge pull request #167 from scemama/master
OpenMP Bug corrected
|
2016-06-06 23:30:11 +02:00 |
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|
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5502f94503
|
Allocatable minilist
|
2016-06-06 15:40:14 +02:00 |
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f00f11830e
|
Upgraded ZeroMQ
|
2016-06-06 10:56:28 +02:00 |
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c551af4de6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-06-06 09:32:44 +02:00 |
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|
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16ac743aac
|
OpenMP lock bug
|
2016-06-06 09:31:51 +02:00 |
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|
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61daec6ee6
|
Removed all libint stuff
|
2016-06-03 11:12:41 +02:00 |
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|
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3781ca757e
|
Introduces full_ci_dressed
|
2016-05-30 00:29:37 +02:00 |
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|
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fbd2b11fc9
|
Introduce PT2 by generator in ZMQ
|
2016-05-29 23:24:18 +02:00 |
|
|
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e2f4857b83
|
Fetch i_generator from ZMQ
|
2016-05-29 22:38:06 +02:00 |
|
Yann GARNIRON
|
42dc213725
|
corrected mrcc for lage systems
|
2016-05-27 14:48:27 +02:00 |
|
Yann GARNIRON
|
39618c4300
|
corrected mrsc2 for large systems
|
2016-05-26 13:52:48 +02:00 |
|
|
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3f2f870281
|
ZMQ socket options
|
2016-05-26 12:12:43 +02:00 |
|
Yann Garniron
|
f8ece7d40b
|
added OMP - excitations as integer2
|
2016-05-20 11:27:39 +02:00 |
|
Yann Garniron
|
33bd506328
|
working mrcc
|
2016-05-20 09:44:22 +02:00 |
|
Yann Garniron
|
55138005a0
|
mrcc 2nd version - not working
|
2016-05-13 19:28:50 +02:00 |
|
|
|
67fd40626d
|
Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
|
2016-05-13 10:25:50 +02:00 |
|
|
|
7b1a5efb88
|
Corrected SVD 1x1 bug
|
2016-05-11 21:59:21 +02:00 |
|
|
|
08e557dac4
|
Repaired ZMQ
|
2016-05-10 23:21:38 +02:00 |
|
|
|
330de7b32f
|
H with pseudo doesnt segfault
|
2016-05-10 18:38:54 +02:00 |
|
|
|
078ee95e12
|
Bug in ei_handler
|
2016-05-04 16:14:59 +02:00 |
|
|
|
d35d555eda
|
Davidson thresold
|
2016-05-02 10:31:57 +02:00 |
|
|
|
68247ee14a
|
Repaired qp_ao_ints
|
2016-04-19 20:34:43 +02:00 |
|
|
|
1013b6f7f7
|
Replaced PUSH/PULL by REQ/REP
|
2016-04-18 12:51:50 +02:00 |
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|
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0a226a83f1
|
Not working
|
2016-04-16 22:25:35 +02:00 |
|
|
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5da6a5afa1
|
Merge branch 'master' into develop
|
2016-04-16 21:18:44 +02:00 |
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4dda44e324
|
Added swap_mos program
|
2016-04-04 12:43:50 +02:00 |
|
|
|
a871bc451b
|
Merge branch 'master' into develop
|
2016-04-04 11:03:31 +02:00 |
|
Yann Garniron
|
1469822e94
|
corrected bug in MRCC
|
2016-03-31 10:40:39 +02:00 |
|
|
|
7587b2bff9
|
Merge branch 'master' into develop
|
2016-03-30 01:21:48 +02:00 |
|
|
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c504518542
|
MRCC acceleration
|
2016-03-29 23:18:26 +02:00 |
|
|
|
57709397d1
|
Cleaning
|
2016-03-28 23:45:25 +02:00 |
|
|
|
d6b970e8a7
|
Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
|
Emmanuel Giner
|
7c01f2c003
|
moved Molden/aos.irp.f in AO_Basis/aos.irp.f
|
2016-03-15 01:16:24 +01:00 |
|
Emmanuel Giner
|
f030c4b6fe
|
Merged with LCPQ
|
2016-03-14 16:12:25 +01:00 |
|
Emmanuel Giner
|
ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
|
Thomas Applencourt
|
7613488976
|
Merge pull request #38 from scemama/master
Good
|
2016-03-07 20:33:50 +01:00 |
|
|
|
6b3ba6a99e
|
Fixed QMCPACK bugs (Issue #154)
|
2016-03-07 20:13:43 +01:00 |
|
TApplencourt
|
67be38f588
|
Add .cc
|
2016-03-07 17:32:33 +01:00 |
|
TApplencourt
|
9f298cf670
|
Working libint
|
2016-03-07 17:28:07 +01:00 |
|
TApplencourt
|
f20e735a18
|
Merging
|
2016-03-04 18:33:04 +01:00 |
|
TApplencourt
|
ca49adfa89
|
First try of libint
|
2016-03-04 18:29:59 +01:00 |
|
TApplencourt
|
6171d5c204
|
Transform +/- -> 10
|
2016-03-01 15:41:41 +01:00 |
|
|
|
d17af2fdc7
|
Added clean context termination to ZMQ
|
2016-02-22 20:17:48 +01:00 |
|
|
|
d49dcb7d8f
|
Terminating ZMQ context when parallel calculation is finished
|
2016-02-22 19:41:41 +01:00 |
|
|
|
9cb9139537
|
Remove dead code
|
2016-02-19 15:07:38 +01:00 |
|
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
|
8f5ba570ea
|
Comments of Anthony taken into account
|
2016-02-18 11:33:26 +01:00 |
|
Emmanuel Giner
|
bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
|
27a121bc1b
|
added print_hcc and OVB plugin
|
2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
|
19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
|
Emmanuel Giner
|
6bbc24c1ec
|
Added the diagonalize_s2 option
|
2016-02-16 17:43:26 +01:00 |
|
Emmanuel Giner
|
92dd252be0
|
added the All_singles module
|
2016-02-16 11:14:19 +01:00 |
|
Lorenzo Tenti
|
6d30dabc8b
|
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
|
3d12ee82da
|
Merge pull request #137 from TApplencourt/master
Corected script qmcpack
|
2016-02-08 14:43:13 +01:00 |
|
TApplencourt
|
ad21a3b8ce
|
Solve OpenMP segfault lock init
|
2016-02-08 09:49:40 +01:00 |
|
|
|
647d4ad6de
|
Corrected bug with sperical guess
|
2016-02-04 23:33:40 +01:00 |
|
|
|
6e6a8ac82a
|
Corrected bug in spherical guess MOs
|
2016-02-04 10:56:39 +01:00 |
|
|
|
8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
|
|
|
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 |
|
|
|
fa2187fea0
|
Corrected again bug for 64th MO
|
2016-01-26 01:08:07 +01:00 |
|
|
|
42b0f7ed13
|
Pseudo is set by ocaml functions
|
2016-01-25 22:45:23 +01:00 |
|
