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16ac743aac
|
OpenMP lock bug
|
2016-06-06 09:31:51 +02:00 |
|
Yann GARNIRON
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d296285946
|
changes in lambda
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2016-06-03 16:45:11 +02:00 |
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|
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61daec6ee6
|
Removed all libint stuff
|
2016-06-03 11:12:41 +02:00 |
|
Yann Garniron
|
acc8a8bb7e
|
dirty - corrected mrcepa/mrcc final PT2
|
2016-06-02 12:47:35 +02:00 |
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|
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caa3e3f6a6
|
Added nuclear repulsion
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2016-05-30 01:37:08 +02:00 |
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|
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3eaec55215
|
Forgot file
|
2016-05-30 00:42:39 +02:00 |
|
|
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3781ca757e
|
Introduces full_ci_dressed
|
2016-05-30 00:29:37 +02:00 |
|
Yann GARNIRON
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42dc213725
|
corrected mrcc for lage systems
|
2016-05-27 14:48:27 +02:00 |
|
Yann GARNIRON
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39618c4300
|
corrected mrsc2 for large systems
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2016-05-26 13:52:48 +02:00 |
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|
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3f2f870281
|
ZMQ socket options
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2016-05-26 12:12:43 +02:00 |
|
Yann Garniron
|
c7c3e9d64b
|
corrected OMP
|
2016-05-20 12:28:20 +02:00 |
|
Yann Garniron
|
f8ece7d40b
|
added OMP - excitations as integer2
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2016-05-20 11:27:39 +02:00 |
|
Yann Garniron
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33bd506328
|
working mrcc
|
2016-05-20 09:44:22 +02:00 |
|
Yann Garniron
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55138005a0
|
mrcc 2nd version - not working
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2016-05-13 19:28:50 +02:00 |
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|
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67fd40626d
|
Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
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2016-05-13 10:25:50 +02:00 |
|
|
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08e557dac4
|
Repaired ZMQ
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2016-05-10 23:21:38 +02:00 |
|
Yann Garniron
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a19543f6c7
|
alpha = triple-quadruple
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2016-05-04 18:23:05 +02:00 |
|
Yann Garniron
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d019657001
|
extra thread for collector
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2016-05-04 17:30:55 +02:00 |
|
Yann Garniron
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682d2b8f1e
|
fixed phases - no more isInCassd
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2016-05-03 17:55:41 +02:00 |
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garniron
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6682cfad2d
|
Merge pull request #13 from scemama/master
merge with scemama
|
2016-05-03 13:11:11 +02:00 |
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Yann Garniron
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f7b4a19adf
|
better isInCassd
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2016-05-03 11:34:03 +02:00 |
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|
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1354ab86fb
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Optim MRCC + davidson
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2016-05-02 17:06:18 +02:00 |
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|
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d35d555eda
|
Davidson thresold
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2016-05-02 10:31:57 +02:00 |
|
Yann Garniron
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23780fb7a9
|
forgot file
|
2016-04-29 16:28:12 +02:00 |
|
Yann Garniron
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174b5d006e
|
optimized
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2016-04-29 16:23:20 +02:00 |
|
Yann Garniron
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eddc87531e
|
zmq mrsc2 - bad granularity
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2016-04-28 09:55:07 +02:00 |
|
Yann Garniron
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39f7631abc
|
working mrsc2
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2016-04-26 17:27:21 +02:00 |
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|
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5da6a5afa1
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Merge branch 'master' into develop
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2016-04-16 21:18:44 +02:00 |
|
Yann Garniron
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07077cf883
|
faster mrsc2
|
2016-04-15 15:16:46 +02:00 |
|
Yann Garniron
|
7538187cf5
|
faster mrcepa0
|
2016-04-15 09:16:31 +02:00 |
|
Yann Garniron
|
65cdad8f18
|
dirty - noiter version
|
2016-04-11 17:43:02 +02:00 |
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|
|
ac58cfd0ce
|
Forgot files
|
2016-04-11 10:48:36 +02:00 |
|
|
|
0821e76995
|
Extract CAS
|
2016-04-11 10:39:27 +02:00 |
|
Yann Garniron
|
35d75d36a3
|
bug in delta_cas
|
2016-04-10 12:32:11 +02:00 |
|
Yann Garniron
|
2774af5bbd
|
experimental - OLD_LAMBDA and NO_MONO_DRESSING
|
2016-04-08 13:25:55 +02:00 |
|
Yann Garniron
|
f2fef4a6dc
|
added pt2 to mrsc2/mrcepa0
|
2016-04-07 17:54:13 +02:00 |
|
Yann Garniron
|
4298ab6ab0
|
bug in lambda_mrcc
|
2016-04-07 11:13:14 +02:00 |
|
|
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3298edad85
|
Removed normalization of psi_ref in lambda_MRCC
|
2016-04-07 10:55:21 +02:00 |
|
|
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b4b8a01be3
|
Corrected libint bug
|
2016-04-06 21:23:26 +02:00 |
|
garniron
|
690dfb5bb6
|
Merge pull request #12 from scemama/master
merge with scemama
|
2016-04-05 11:23:12 +02:00 |
|
Yann Garniron
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a843dae541
|
fixed openmp + support for N_int and N_states > 1
|
2016-04-04 15:51:32 +02:00 |
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|
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a871bc451b
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Merge branch 'master' into develop
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2016-04-04 11:03:31 +02:00 |
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|
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d20c63f0fe
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Forgot H_apply
|
2016-04-01 23:46:24 +02:00 |
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|
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27b7c34106
|
MRCC+PT2
|
2016-04-01 23:33:58 +02:00 |
|
Yann Garniron
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cdb87937c8
|
added missing files
|
2016-04-01 23:31:48 +02:00 |
|
Yann Garniron
|
340b89b754
|
removed test leftover in mrsc2
|
2016-04-01 14:29:06 +02:00 |
|
Yann Garniron
|
48cb3b3ddc
|
different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils
|
2016-04-01 12:00:03 +02:00 |
|
|
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dd8647d5aa
|
Introduced provider for psi_ref_coef_normalized
|
2016-04-01 01:32:23 +02:00 |
|
|
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3b2735886e
|
Test in lambda
|
2016-04-01 00:05:44 +02:00 |
|
Yann Garniron
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993a034f07
|
Merge branch 'master' into mrcepa0
|
2016-03-31 17:16:58 +02:00 |
|
|
|
1ae3e9b5f4
|
Official Lambda_MRCC
|
2016-03-31 16:48:23 +02:00 |
|
Yann Garniron
|
306a86d33b
|
Merge branch 'master' into mrcepa0
Conflicts:
ocaml/.gitignore
ocaml/qp_edit.ml
plugins/MRCC_Utils/mrcc_utils.irp.f
|
2016-03-31 11:57:19 +02:00 |
|
|
|
39d4186d28
|
Removed extra MRCC iteration
|
2016-03-31 11:51:25 +02:00 |
|
|
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2cd7922b81
|
changed lambda mrcc
|
2016-03-31 10:59:46 +02:00 |
|
|
|
c05bbc8758
|
Corrected MRCC bug
Conflicts:
plugins/MRCC_Utils/mrcc_utils.irp.f
|
2016-03-31 10:51:09 +02:00 |
|
Yann Garniron
|
1469822e94
|
corrected bug in MRCC
|
2016-03-31 10:40:39 +02:00 |
|
|
|
71e7c51608
|
Added mrcc_noiter
|
2016-03-30 21:34:53 +02:00 |
|
|
|
a196526f8c
|
Improved MRCC
|
2016-03-30 21:33:38 +02:00 |
|
Yann Garniron
|
c7de30e580
|
microlist for MRCC
|
2016-03-30 17:37:22 +02:00 |
|
|
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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 |
|
|
|
a6911ff85b
|
Fixed compilation
|
2016-03-29 21:16:40 +02:00 |
|
|
|
37f091845c
|
Updated lambda MRCC
|
2016-03-29 14:13:02 +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
|
1b376ec135
|
rm Molden/aos.irp.f
|
2016-03-15 01:16:56 +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
|
3223f9a14c
|
Merge pull request #157 from lorenzotenti/master
print_mo works with new version of Molden, loc_cele fixed.
|
2016-03-15 01:23:00 +01:00 |
|
Lorenzo Tenti
|
045d116bd3
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/qp_edit.ml
plugins/loc_cele/loc.f
plugins/loc_cele/loc_cele.irp.f
|
2016-03-14 17:49:10 +01:00 |
|
Lorenzo Tenti
|
34dce5e161
|
Now print_mo works with the new version of Molden, loc_cele fixed.
|
2016-03-14 17:32:20 +01:00 |
|
Emmanuel Giner
|
470a6d51c9
|
rm FOBOCI/H_apply_dressed_autonom_bis.irp.f
|
2016-03-14 16:21:05 +01:00 |
|
Emmanuel Giner
|
f030c4b6fe
|
Merged with LCPQ
|
2016-03-14 16:12:25 +01:00 |
|
Emmanuel Giner
|
4cef44732e
|
Program FOBO-SCF works
|
2016-03-14 16:01:55 +01:00 |
|
Emmanuel Giner
|
ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
|
Yann Garniron
|
cda419d0f7
|
added missing files
|
2016-03-11 20:26:50 +01:00 |
|
Yann Garniron
|
7f583946c2
|
experimental mrcepa0/mrsc2
|
2016-03-11 19:35:57 +01:00 |
|
Thomas Applencourt
|
fbcddd5b62
|
Update qp_convert_qmcpack_to_ezfio.py
Support python 2.6 for qmcpack
|
2016-03-10 08:40:20 +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
|
9f298cf670
|
Working libint
|
2016-03-07 17:28:07 +01:00 |
|
TApplencourt
|
92094534e2
|
Fix qmc pack converter
|
2016-03-07 10:51:11 +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 |
|
Yann Garniron
|
f65aae9538
|
init mrcepa0
|
2016-03-04 16:52:46 +01:00 |
|
Thomas Applencourt
|
fb0e6a9d86
|
Merge pull request #149 from scemama/master
Distributed PT2
|
2016-03-04 11:56:02 +01:00 |
|
TApplencourt
|
54a001743b
|
qmcpack Transform +/- -> 10
|
2016-03-01 15:42:16 +01:00 |
|
TApplencourt
|
6171d5c204
|
Transform +/- -> 10
|
2016-03-01 15:41:41 +01:00 |
|
TApplencourt
|
590b0d6edb
|
Fix qmcpack convert
|
2016-02-29 11:26:33 +01:00 |
|
Thomas Applencourt
|
3f38c8a81c
|
It seem the Second 64 is always 0 in psi_det
|
2016-02-26 17:07:36 +01:00 |
|
Thomas Applencourt
|
fa2499bc4e
|
Z are now Z effectif in block.
|
2016-02-26 14:17:05 +01:00 |
|
Emmanuel Giner
|
518520d619
|
Changes in FOBOCI
|
2016-02-19 17:32:35 +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 |
|
Anthony Scemama
|
e5c668deef
|
Merge pull request #147 from eginer/master
Add new modules for OVB analysis, Dressed Hamiltonian and FOBOCI programs. Also, I corrected the CAS+S program
|
2016-02-18 18:06:39 +01:00 |
|
Emmanuel Giner
|
87ae288904
|
Modifications of do_double_exc in generate_h_apply
|
2016-02-18 17:06:22 +01:00 |
|
Emmanuel Giner
|
8f5ba570ea
|
Comments of Anthony taken into account
|
2016-02-18 11:33:26 +01:00 |
|
Anthony Scemama
|
782abd92b1
|
PT2(k), CI_energy(k) in full_ci.irp.f
|
2016-02-18 11:17:33 +01:00 |
|
Emmanuel Giner
|
286ca3b61c
|
corrected problem in cas_s_selected because of the connected_to_ref_by_mono
|
2016-02-17 17:18:48 +01:00 |
|
Emmanuel Giner
|
bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
|
cc71d6f83d
|
Added OVB_effective_Hamiltonian
|
2016-02-17 12:22:45 +01:00 |
|
