|
|
e681b7c37d
|
task server with pub socket
|
2016-07-26 18:29:52 +02:00 |
|
Yann Garniron
|
993517cef0
|
simple N^4 integral map - integral driven d0
|
2016-07-25 17:12:26 +02:00 |
|
Yann Garniron
|
a117ac1a6b
|
ready for integral driven version - dirty copypastas
|
2016-07-25 14:10:28 +02:00 |
|
Yann Garniron
|
98ecbb8a25
|
Merge branch 'my-temporary-work' into fci_zmq
|
2016-07-21 15:31:38 +02:00 |
|
Yann Garniron
|
03958d15a4
|
experimental - reversed past and futur
|
2016-07-21 15:28:22 +02:00 |
|
Yann Garniron
|
f0bb2fe8fb
|
reversed past and futur
|
2016-07-21 14:29:38 +02:00 |
|
Yann Garniron
|
418190168e
|
forgot to add selection_types.f90
|
2016-07-21 13:30:10 +02:00 |
|
Yann Garniron
|
8f30f0d4e0
|
pt2
|
2016-07-21 13:24:25 +02:00 |
|
Yann Garniron
|
7ff61ed5aa
|
faster create_microlist_double
|
2016-07-19 15:17:44 +02:00 |
|
Yann Garniron
|
bf1248eb86
|
working - no pt2
|
2016-07-19 15:00:20 +02:00 |
|
Yann Garniron
|
59ace2439e
|
in progress - define number of determinants to add
|
2016-07-19 10:15:26 +02:00 |
|
|
|
c9d6f89aa8
|
Change in MRCC_utils
|
2016-07-18 16:22:42 +02:00 |
|
Yann Garniron
|
6f63767823
|
in progress - iterations
|
2016-07-13 18:12:25 +02:00 |
|
Yann Garniron
|
32e911cea8
|
union microlist
|
2016-07-13 13:17:26 +02:00 |
|
Yann Garniron
|
ece06c79ae
|
actually working except for ZMQ...
|
2016-07-13 11:32:31 +02:00 |
|
|
|
d49776cad7
|
Travis did not compile
|
2016-07-13 09:06:06 +02:00 |
|
|
|
0c30dc29d3
|
Corrected norm in MRCC
|
2016-07-13 01:10:36 +02:00 |
|
Yann Garniron
|
1dff7b5426
|
working except for ZMQ
|
2016-07-12 14:29:17 +02:00 |
|
Yann Garniron
|
59cf09ad65
|
init
|
2016-07-11 12:36:58 +02:00 |
|
|
|
862883cbde
|
Merge branch 'garniron-master' into develop
|
2016-07-07 13:31:29 +02:00 |
|
|
|
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 |
|
|
|
dccd92d351
|
Minilist
|
2016-07-07 12:48:07 +02:00 |
|
Yann Garniron
|
ee257c3d6f
|
merge with LCPQ
|
2016-07-06 16:15:47 +02:00 |
|
Yann Garniron
|
1bc8bb0a06
|
added lambda_type
|
2016-07-06 15:53:16 +02:00 |
|
Yann Garniron
|
6481083bc3
|
N_states > 1
|
2016-07-06 15:43:21 +02:00 |
|
|
|
4b56ae9a3f
|
Merge branch 'LCPQ-master'
|
2016-07-06 11:30:47 +02:00 |
|
Yann Garniron
|
e319cb7f1d
|
ref-dependent amplitudes
|
2016-07-06 11:28:52 +02:00 |
|
|
|
8e02fe0497
|
Selection criterion fixed in var_pt2_ratio
|
2016-07-05 14:03:03 +02:00 |
|
|
|
2d0c39edc9
|
Avoid NaN
|
2016-06-20 17:09:39 +02:00 |
|
Yann Garniron
|
df83a33cac
|
renormalize x_new
|
2016-06-20 15:02:47 +02:00 |
|
Yann Garniron
|
c7f96406b3
|
bug in dIj - unsorted index
|
2016-06-20 14:09:40 +02:00 |
|
Yann Garniron
|
0e18a2790b
|
parallel AtA*X
|
2016-06-20 10:52:54 +02:00 |
|
|
|
ff391db161
|
mmap seems OK
|
2016-06-16 12:47:08 +02:00 |
|
Yann Garniron
|
d55b0a0b5e
|
lambda using matrix products
|
2016-06-16 11:58:59 +02:00 |
|
|
|
ac40124ac6
|
Move mmap.f90
|
2016-06-15 14:23:19 +02:00 |
|
Yann Garniron
|
79cbe7b7f1
|
slow but working experimental lambda
|
2016-06-15 10:07:00 +02:00 |
|
Yann Garniron
|
8be7b96633
|
experimental lambda mrcc
|
2016-06-14 15:26:50 +02:00 |
|
Yann Garniron
|
5db286b027
|
experimental lambda
|
2016-06-14 14:37:46 +02:00 |
|
|
|
39366f7ec1
|
mmap works for integrals
|
2016-06-14 13:59:05 +02:00 |
|
Yann Garniron
|
9b23430872
|
reactivated microlists
|
2016-06-14 09:22:32 +02:00 |
|
|
|
6dbbd976cf
|
Dressed dmc
|
2016-06-13 10:29:47 +02:00 |
|
Anthony Scemama
|
1bb1575da2
|
Merge pull request #167 from scemama/master
OpenMP Bug corrected
|
2016-06-06 23:30:11 +02:00 |
|
|
|
f00f11830e
|
Upgraded ZeroMQ
|
2016-06-06 10:56:28 +02:00 |
|
|
|
c551af4de6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-06-06 09:32:44 +02:00 |
|
|
|
16ac743aac
|
OpenMP lock bug
|
2016-06-06 09:31:51 +02:00 |
|
Yann GARNIRON
|
d296285946
|
changes in lambda
|
2016-06-03 16:45:11 +02:00 |
|
|
|
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 |
|
|
|
caa3e3f6a6
|
Added nuclear repulsion
|
2016-05-30 01:37:08 +02:00 |
|
|
|
3eaec55215
|
Forgot file
|
2016-05-30 00:42:39 +02:00 |
|
|
|
3781ca757e
|
Introduces full_ci_dressed
|
2016-05-30 00:29:37 +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 |
|
|
|
3f2f870281
|
ZMQ socket options
|
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
|
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 |
|
|
|
08e557dac4
|
Repaired ZMQ
|
2016-05-10 23:21:38 +02:00 |
|
Yann Garniron
|
a19543f6c7
|
alpha = triple-quadruple
|
2016-05-04 18:23:05 +02:00 |
|
Yann Garniron
|
d019657001
|
extra thread for collector
|
2016-05-04 17:30:55 +02:00 |
|
Yann Garniron
|
682d2b8f1e
|
fixed phases - no more isInCassd
|
2016-05-03 17:55:41 +02:00 |
|
garniron
|
6682cfad2d
|
Merge pull request #13 from scemama/master
merge with scemama
|
2016-05-03 13:11:11 +02:00 |
|
Yann Garniron
|
f7b4a19adf
|
better isInCassd
|
2016-05-03 11:34:03 +02:00 |
|
|
|
1354ab86fb
|
Optim MRCC + davidson
|
2016-05-02 17:06:18 +02:00 |
|
|
|
d35d555eda
|
Davidson thresold
|
2016-05-02 10:31:57 +02:00 |
|
Yann Garniron
|
23780fb7a9
|
forgot file
|
2016-04-29 16:28:12 +02:00 |
|
Yann Garniron
|
174b5d006e
|
optimized
|
2016-04-29 16:23:20 +02:00 |
|
Yann Garniron
|
eddc87531e
|
zmq mrsc2 - bad granularity
|
2016-04-28 09:55:07 +02:00 |
|
Yann Garniron
|
39f7631abc
|
working mrsc2
|
2016-04-26 17:27:21 +02:00 |
|
|
|
5da6a5afa1
|
Merge branch 'master' into develop
|
2016-04-16 21:18:44 +02:00 |
|
Yann Garniron
|
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 |
|
|
|
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 |
|
|
|
3298edad85
|
Removed normalization of psi_ref in lambda_MRCC
|
2016-04-07 10:55:21 +02:00 |
|
|
|
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
|
a843dae541
|
fixed openmp + support for N_int and N_states > 1
|
2016-04-04 15:51:32 +02:00 |
|
|
|
a871bc451b
|
Merge branch 'master' into develop
|
2016-04-04 11:03:31 +02:00 |
|
|
|
d20c63f0fe
|
Forgot H_apply
|
2016-04-01 23:46:24 +02:00 |
|
|
|
27b7c34106
|
MRCC+PT2
|
2016-04-01 23:33:58 +02:00 |
|
Yann Garniron
|
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 |
|
|
|
dd8647d5aa
|
Introduced provider for psi_ref_coef_normalized
|
2016-04-01 01:32:23 +02:00 |
|
|
|
3b2735886e
|
Test in lambda
|
2016-04-01 00:05:44 +02:00 |
|
Yann Garniron
|
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 |
|
|
|
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 |
|
|
|
7587b2bff9
|
Merge branch 'master' into develop
|
2016-03-30 01:21:48 +02:00 |
|
|
|
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 |
|
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
|
2127503405
|
added tests for all_1h_1p
|
2016-02-16 12:34:04 +01:00 |
|
Emmanuel Giner
|
843a9b3b88
|
Added H_apply.irp.f in All_singles
|
2016-02-16 11:26:24 +01:00 |
|
Emmanuel Giner
|
92dd252be0
|
added the All_singles module
|
2016-02-16 11:14:19 +01:00 |
|
