ce623221cd
Reduced stask size
2017-05-18 15:05:36 +02:00
625decb5ed
Set HWM to 1 in ZMQ
2017-05-18 14:11:22 +02:00
5e920a33d1
Reduced memory
2017-05-18 11:35:01 +02:00
be8c3b3c4c
Fixed davidson slave
2017-05-17 22:49:15 +02:00
be733d8f12
Fixed Davdison slave
2017-05-17 09:23:16 +02:00
e1dbd6795d
Fixed for new IRPF90
2017-05-16 16:58:24 +02:00
05df6784da
Conditional compiling for ZMQ_PUSH
2017-05-16 16:31:35 +02:00
767074ab95
Added runtime checks
2017-05-16 09:17:16 +02:00
1c3d8f6a09
Fixed bug in u0Hu0
2017-05-15 12:33:41 +02:00
bdd1985ded
Commented out sqrt(N) algorithm
2017-05-11 17:28:27 +02:00
7801c57de9
Fixed bug in selection
2017-05-11 10:56:33 +02:00
2a6b86d0ac
Fixes previous commit
2017-05-10 22:11:42 +02:00
a08d0ad220
Debug in push/pull
2017-05-10 22:09:53 +02:00
7716ed24d1
Memory leak
2017-05-10 21:50:25 +02:00
60c4bac5ce
Fixed segfault
2017-05-10 21:33:53 +02:00
b3e3e926a5
Fixed
2017-05-10 20:56:47 +02:00
e1b090b76b
Fixed selection
2017-05-10 20:42:14 +02:00
859aa648fc
Accelerated selection : no more O(N2)
2017-05-10 15:06:03 +02:00
a1367c13bc
Merge branch 'LCPQ-master'
2017-05-10 01:35:03 +02:00
ed7aeac2f6
Cleaned PT2 stoch
2017-05-10 01:34:29 +02:00
500bf757e3
Introduced Abort Keyword
2017-05-10 00:04:34 +02:00
ff20894479
Simplified PT2 stoch
2017-05-09 23:26:27 +02:00
cbafcb5f55
Restored PUSH/PULL
2017-05-09 21:34:01 +02:00
92832b8ed6
Fixed pt2 stoch
2017-05-09 21:21:16 +02:00
04e1a90c6a
PT2 stoch fixed, new algo teeth
2017-05-09 19:17:07 +02:00
3897f1f154
Fixed PT2 stoch
2017-05-09 17:55:15 +02:00
016402350f
Print seconds in PT2 stoch
2017-05-09 15:45:13 +02:00
TApplencourt
7a455d8fd6
Add plugings to read the Molecular integrals
2017-05-08 16:38:51 +00:00
4cfe1cbefc
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 16:11:24 +02:00
172d38a04e
Using 50 comb teeth in pt2 stoch
2017-05-05 16:11:11 +02:00
85deec25a8
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 16:03:57 +02:00
f9b9b9a876
Fixed tests
2017-05-05 15:54:08 +02:00
78fe5aeda6
Reduced deterministic set in pt2 stoch
2017-05-05 15:24:04 +02:00
49b413f486
Fixed PT2 stoch
2017-05-05 15:08:51 +02:00
8171f921df
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 11:33:01 +02:00
4a043229b7
Killed sort bottleneck in selection
2017-05-05 11:32:17 +02:00
7f32fab829
Added quicksort
2017-05-05 10:21:31 +02:00
7ddeb37e92
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 00:20:09 +02:00
73ce5610b3
heap sort
2017-05-05 00:19:33 +02:00
f84b64bb7f
Adjusted send/receive buffers
2017-05-04 23:36:10 +02:00
e0812d4b41
Removed IPC
2017-05-04 15:51:33 +02:00
b82bbdab73
Added JM-MRPT2 program
2017-05-04 09:54:07 +02:00
ed18b3a103
Fixed Travis
2017-05-03 22:32:17 +02:00
ce10c5052c
Travis bug
2017-05-03 21:15:54 +02:00
8288437ae6
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
c62302002e
Promela model
2017-05-02 22:53:59 +02:00
ff5f7d98c0
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-02 16:46:38 +02:00
592f978e62
Fixed bugs with correlation_energy_ratio
2017-05-02 16:46:31 +02:00
be00409eaf
Fixed minor bugs
2017-05-02 16:43:55 +02:00
2454862cb0
Working on print in pt2 stoch
2017-04-24 18:20:45 +02:00
963097e5d6
Merge
2017-04-21 23:33:35 +02:00
6fc08e610d
Forgot file
2017-04-21 23:18:09 +02:00
23d7794109
Cleaned correlation_energy_ratio_max
2017-04-21 23:14:38 +02:00
Anthony Scemama
4dd50301f1
Merge Anouar ( #53 )
...
* Fix THE QMCPACK Determinant print
* Add correlation_energy_ratio_max as an exit criterion
* Fix Print
* Fix ENDIF
* Fix comment
2017-04-21 22:34:25 +02:00
Anouar Benali
ae141f6634
Fix comment
2017-04-21 12:24:56 -05:00
Anouar Benali
5de188d963
Fix ENDIF
2017-04-21 10:51:53 -05:00
Anouar Benali
d4cb0b24a8
Fix Print
2017-04-21 10:30:34 -05:00
Anouar Benali
b79ff2ee6b
Add correlation_energy_ratio_max as an exit criterion
2017-04-21 10:16:20 -05:00
Anouar Benali
068d9d5542
Fix THE QMCPACK Determinant print
2017-04-21 09:44:26 -05:00
98f3692f4c
Merged scemama-master
2017-04-20 19:18:16 +02:00
20f2fff7b2
Merge scemama
2017-04-20 18:04:51 +02:00
5b8e54825a
CRLF
2017-04-20 17:50:43 +02:00
a129ab0c73
Fixes before merge
2017-04-20 17:35:50 +02:00
Anthony Scemama
a2750bb55c
Revert "merge with main branch"
2017-04-20 08:48:06 +02:00
Anthony Scemama
ca973a1e92
Revert "Bugs to fix ( #50 )" ( #51 )
...
This reverts commit 94f01c0892
2017-04-20 08:45:56 +02:00
Anthony Scemama
94f01c0892
Bugs to fix ( #50 )
...
* Add config for knl
* Add mising readme
* Add .gitignore
* Add pseudo to qp_convert
* Working pseudo
* Dressed matrix for pt2 works for one state
* now eigenfunction of S^2
* minor modifs in printing
* Fixed the perturbation with psi_ref instead of psi_det
* Trying do really fo sin free multiple excitations
* Beginning to merge MRCC and MRPT
* final version of MRPT, at least I hope
* Fix 404: Update Zlib Url.
* Delete ifort_knl.cfg
* Update module_handler.py
* Update pot_ao_pseudo_ints.irp.f
* Update map_module.f90
* Restaure map_module.f90
* Update configure
* Update configure
* Update sort.irp.f
* Update sort.irp.f
* Update selection.irp.f
* Update selection.irp.f
* Update dressing.irp.f
* TApplencourt IRPF90 -> LCPQ
* Remove `irpf90.make` in dependency
* Update configure
* Missing PROVIDE
* Missing PROVIDE
* Missing PROVIDE
* Missing PROVIDE
* Update configure
* pouet
* density based mrpt2
* debugging FOBOCI
* Added SCF_density
* New version of FOBOCI
* added density.irp.f
* minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
* added track_orb.irp.f
* minor changes
* minor modifs in FOBOCI
* med
* Minor changes
* minor changes
* strange things in MRPT
* minor modifs
mend
* Fix #185 (Graphviz API / Python 2.6)
* beginning to debug dft
* fixed the factor 2 in lebedev
* DFT integration works for non overlapping densities
* DFT begins to work with lda
* KS LDA is okay
* added core integrals
* mend
* Beginning logn range integrals
* Trying to handle two sets of integrals
* beginning to clean erf integrals
* Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
b12e898b11
Fixed selection
2017-04-19 16:21:02 +02:00
1ac36ab762
Accelerated selection
2017-04-19 15:31:12 +02:00
Emmanuel Giner
3e12b2f359
Handling of two different mo and ao integrals map
2017-04-17 12:41:00 +02:00
04e9918b90
Davidson ZMQ OK
2017-04-17 01:36:16 +02:00
Emmanuel Giner
bf2e02dc9d
beginning to clean erf integrals
2017-04-16 22:49:38 +02:00
Emmanuel Giner
1bb2d5ebcd
Trying to handle two sets of integrals
2017-04-15 19:15:10 +02:00
Emmanuel Giner
5da6b38206
Merge branch 'master' of https://github.com/eginer/quantum_package
2017-04-14 19:23:19 +02:00
Emmanuel Giner
63b59f7d30
med
2017-04-14 19:10:18 +02:00
Emmanuel Giner
59cb6c4402
added core integrals
2017-04-14 19:08:39 +02:00
7a09448f62
OpenMP davidson
2017-04-14 18:11:02 +02:00
Emmanuel Giner
1df5dced1e
KS LDA is okay
2017-04-14 17:33:35 +02:00
Emmanuel Giner
5b8175e818
DFT begins to work with lda
2017-04-14 12:50:27 +02:00
2e65943c0b
Bug corrected in selection tasks
2017-04-14 12:04:21 +02:00
Emmanuel Giner
226ca23af8
DFT integration works for non overlapping densities
2017-04-14 01:16:21 +02:00
6d30e194b8
working on davidson
2017-04-13 20:04:35 +02:00
Emmanuel Giner
b0a3c73b89
fixed the factor 2 in lebedev
2017-04-13 18:32:14 +02:00
Emmanuel Giner
03c50ebd2f
merged with toto
2017-04-13 16:27:08 +02:00
Emmanuel Giner
dab0f90731
beginning to debug dft
2017-04-13 14:55:10 +02:00
2d9b3573b1
Inactives deactivated in MRCC
2017-04-13 00:47:44 +02:00
e0183e998c
Fixed CASSD
2017-04-12 20:23:04 +02:00
11aeaa91c7
Removed integer*2
2017-04-12 19:50:56 +02:00
1d6593a288
pedantic changes
2017-04-12 19:29:21 +02:00
1f96871534
Fixed memory bugs
2017-04-12 18:44:20 +02:00
7af4c3705b
Fixed travis
2017-04-12 16:07:29 +02:00
4103b1d3e1
Bug in pt2 stoch
2017-04-12 15:32:02 +02:00
ae7b7024de
Corrcted output in pt2_stoch
2017-04-12 15:11:47 +02:00
174144f357
pt2_stoch
2017-04-12 15:08:41 +02:00
d89cbacca5
Compiles with gfortran
2017-04-12 15:05:48 +02:00
06efe7ca16
Added -state option to qp_edit
2017-04-12 14:46:12 +02:00
a9f225ef89
Added delay in ZMQ
2017-04-10 16:43:17 +02:00
c22289ece5
Delay in zmq
2017-04-10 16:21:35 +02:00
386b83a2ae
Reduced nb of threads
2017-04-08 21:11:24 +02:00
93f750d38f
Fixed density matrix
2017-04-07 18:01:57 +02:00
f5903b960c
Debug in davidson
2017-04-01 00:14:09 +02:00
60164de0c0
Accelerated selection
2017-03-30 01:13:27 +02:00
loos
f7da26ff09
add DIIS algorithm for Roothaan-Hall SCF procedure
2017-03-29 22:21:46 +02:00
Emmanuel Giner
65a7de3182
minor modifs
...
mend
2017-03-27 15:29:19 +02:00
Emmanuel Giner
6e91ca9104
minor modifs
...
mend
2017-03-27 15:28:20 +02:00
Emmanuel Giner
c289a410f7
merged toto
2017-03-27 15:15:46 +02:00
3d21999c7e
ZMQ checks
2017-03-25 11:57:06 +01:00
Emmanuel Giner
7fb1132b86
strange things in MRPT
2017-03-24 22:49:59 +01:00
Emmanuel Giner
3c9c51ad12
merged
2017-03-24 22:32:52 +01:00
Emmanuel Giner
89ae9650aa
minor changes
2017-03-24 22:31:06 +01:00
2cd4a513dc
Accelerated Davidson MRCC
2017-03-23 15:41:27 +01:00
78198688ef
Perturbative Triples
2017-03-23 14:48:21 +01:00
Emmanuel Giner
11172c8439
Minor changes
2017-03-20 17:27:23 +01:00
57c5892d47
Plumbing
2017-03-20 16:53:09 +01:00
Emmanuel Giner
f188250b24
merged files
2017-03-20 16:34:57 +01:00
Emmanuel Giner
3b8239976a
minor modifs in FOBOCI
2017-03-20 16:21:00 +01:00
767906a051
Localized MOs
2017-03-20 12:11:54 +01:00
99bcc9c04a
Removed OpenMP in pseudos
2017-03-17 18:45:52 +01:00
Emmanuel Giner
cf55bf8093
Merge branch 'master' of https://github.com/eginer/quantum_package
2017-03-17 16:23:03 +01:00
Emmanuel Giner
3426fdc10a
minor changes
2017-03-17 16:20:37 +01:00
Emmanuel Giner
d93d28360f
added track_orb.irp.f
2017-03-17 16:17:34 +01:00
010afbc4f6
Perturbative triples deactivated
2017-03-17 12:17:05 +01:00
Emmanuel Giner
65fb9bce6e
Merge branch 'master' of https://github.com/eginer/quantum_package
2017-03-17 11:50:43 +01:00
Emmanuel Giner
dd981ed4e9
Merge branch 'master' of https://github.com/eginer/quantum_package
2017-03-17 11:47:11 +01:00
Emmanuel Giner
e8e7985429
minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
2017-03-17 11:46:43 +01:00
Emmanuel Giner
ffb8338487
added density.irp.f
2017-03-17 11:45:35 +01:00
Emmanuel Giner
c5cc7e4d47
New version of FOBOCI
2017-03-17 11:40:48 +01:00
Emmanuel Giner
8885297493
Added SCF_density
2017-03-16 21:21:45 +01:00
Emmanuel Giner
a72b890b92
debugging FOBOCI
2017-03-16 21:21:27 +01:00
abf9073a69
Fixed pt2 stoch print
2017-03-13 01:04:48 +01:00
fce537fea9
Introduced PT2stoch
2017-03-13 00:26:21 +01:00
7c8201a950
Added DDCI
2017-03-11 11:15:01 +01:00
0aadde30a0
OMP atomic
2017-03-06 18:55:53 +01:00
eccf1ca93b
Fixed MRCC
2017-03-06 13:25:06 +01:00
61fd771687
Merge branch 'master' of github.com:scemama/quantum_package
2017-03-06 13:20:07 +01:00
2edaf7acd2
Corrected print norm in mrcc
2017-03-06 13:20:02 +01:00
8459b325ee
Convergence mrcc
2017-03-06 13:18:53 +01:00
9ae8a25ab0
Fixed stoch
2017-03-03 23:14:04 +01:00
8da52b8f59
Fixed communications
2017-03-03 22:20:57 +01:00
11932f5540
Fixed FCI_ZMQ
2017-03-03 12:02:21 +01:00
8a5a671e31
Reduced error in MRCC
2017-03-03 10:41:55 +01:00
feb9752ecb
Accelerated distributed Davidson
2017-03-01 01:19:17 +01:00
ff05b13259
Update tasks
2017-02-28 14:46:32 +01:00
af7032cf0a
Save wf after selection
2017-02-27 21:33:29 +01:00
6437b08cd4
Fixed MRCC
2017-02-27 20:30:56 +01:00
97a7a48a83
Fixed MRCC
2017-02-27 20:29:15 +01:00
1977e5b3c8
Fixed MRCC
2017-02-27 20:27:58 +01:00
c9fe212503
Merge branch 'master' of github.com:scemama/quantum_package
2017-02-27 12:31:52 +01:00
8b1d083de9
Memory in Davidson
2017-02-27 12:31:41 +01:00
9d2c209c05
target_pt2_ratio_cassd.irp.f
2017-02-14 15:44:39 +01:00
c390ee3266
Format in print
2017-02-13 00:04:03 +01:00
da50bc6f72
Provide fragment count
2017-02-12 09:37:00 +01:00
63130aa627
Fixed travis
2017-02-10 23:46:14 +01:00
Anthony Scemama
4ddd03bde2
Merge pull request #48 from garniron/master
...
fragmentation bug in selection.irp.f
2017-02-10 22:12:52 +01:00
Yann Garniron
3fd719ed7e
fragmentation bug in selection.irp.f
2017-02-10 19:52:44 +01:00
9354d7f5f1
Fixed many bugs
2017-02-10 03:24:12 +01:00
1bea2ef2d5
Fixed selection
2017-02-10 01:35:03 +01:00
92d7bbd57e
Fixed PT2 stoch: fragments broken
2017-02-10 00:50:37 +01:00
9a7db910d9
Fixed distributed Davidson
2017-02-08 20:54:15 +01:00
Emmanuel Giner
4e0c71df10
density based mrpt2
2017-02-06 21:28:01 +01:00
Emmanuel Giner
de209b3fa8
pouet
2017-02-03 11:51:22 +01:00
20edbbd777
More frequent teeth updates
2017-02-01 22:25:27 +01:00
245a2a90ed
Fixed Travis
2017-02-01 21:52:37 +01:00
ca6672c250
Removed PUSH/PULL
2017-02-01 21:46:20 +01:00
5f2407ce22
Fixed Travis warning
2017-02-01 21:39:34 +01:00
6ea3216b98
Fixed MRCEPA0
2017-02-01 21:07:26 +01:00
d1507c937a
Optimized selection
2017-02-01 20:49:21 +01:00
b6b8f7bcba
Accelerated selection
2017-02-01 18:57:20 +01:00
1dfc8979be
Reduced nb of tooth fillings
2017-02-01 17:53:53 +01:00
fe5f640346
Corrected bug in pt2stoch
2017-02-01 17:00:39 +01:00
ca0f0732c2
Corrected bug in pt2_find
2017-02-01 16:35:47 +01:00
832585a6ca
Acceleration of pt2_find
2017-02-01 15:17:50 +01:00
848fda1836
Fixed n_core
2017-02-01 14:15:18 +01:00
17386004bd
Acceleration of pt2_find
2017-02-01 14:06:57 +01:00
3bbc3980c5
Corrected bug in pt2stoch
2017-02-01 11:39:59 +01:00
f56246b456
Merge branch 'master' of github.com:scemama/quantum_package
2017-02-01 11:29:38 +01:00
aac30f9b66
Removed PUSH/PULL
2017-02-01 11:29:17 +01:00
Thomas Applencourt
71c7f2619a
Missing PROVIDE
2017-01-31 16:18:48 -06:00
Thomas Applencourt
78c47519da
Missing PROVIDE
2017-01-31 16:07:41 -06:00
Thomas Applencourt
c204a890de
Missing PROVIDE
2017-01-31 16:01:06 -06:00
Thomas Applencourt
22afa1ea56
Missing PROVIDE
2017-01-31 15:55:28 -06:00
edc3cde211
Corrected bug in PT2
2017-01-31 21:52:31 +01:00
cdd59910ff
Corrected for use with new irpf90
2017-01-31 21:48:47 +01:00
67fded7d18
work on pt2 stoch
2017-01-30 20:15:28 +01:00
097083db47
Repaired selection
2017-01-30 09:38:04 +01:00
Thomas Applencourt
f850e2ff2b
Update dressing.irp.f
2017-01-25 20:23:45 -06:00
Thomas Applencourt
1f42b7092a
Update selection.irp.f
2017-01-25 20:19:34 -06:00
Thomas Applencourt
191df237d7
Update selection.irp.f
2017-01-25 20:14:11 -06:00
b08ced8741
Simplification
2017-01-25 18:52:44 +01:00
9e73ed6b1c
Efficient fragmentation
2017-01-25 17:42:25 +01:00
27dd2420dd
Bugs+fragments
2017-01-25 16:24:02 +01:00
Thomas Applencourt
6185049a20
Merge branch 'master' into master
2017-01-19 16:10:32 -06:00
Yann Garniron
ca64c99c38
Merge branch 'master' of https://github.com/scemama/quantum_package
2017-01-18 16:06:48 +01:00
9ef173e058
Amazing new things
2017-01-18 16:06:23 +01:00
Yann Garniron
786be9222e
merge with scemama master
2017-01-18 16:02:29 +01:00
Yann Garniron
1045bed51e
Forgot pt2_stoch
2017-01-18 15:59:14 +01:00
Yann Garniron
48adebac20
bug correction - fixed zlib link
2017-01-18 15:53:51 +01:00
Yann GARNIRON
042024f424
teeth filling
2017-01-18 08:42:17 +01:00
ffe7eb1fae
Forgot pt2_stoch.irp.f
2017-01-16 18:51:01 +01:00
9d754cdaee
PT2 stoch OK
2017-01-16 18:19:00 +01:00
2fe656d418
Cochonneries
2017-01-16 16:31:49 +01:00
Yann Garniron
e93cd9cf32
results given during iteration
2017-01-16 14:05:24 +01:00
89154c665a
Merge branch 'garniron-master' into develop
2017-01-13 13:20:26 +01:00
252e604e7b
Dos2Unix
2017-01-13 13:18:59 +01:00
Yann Garniron
4908a68983
fixed fragmentation
2017-01-13 08:15:36 +01:00
Yann Garniron
28f1c57697
removed single selection
2017-01-12 17:34:42 +01:00
Yann Garniron
414a798168
merge with MASTER
2017-01-12 16:48:34 +01:00
Yann Garniron
9e11ebdc72
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
...
Conflicts:
plugins/Full_CI_ZMQ/selection_double.irp.f
src/Davidson/diagonalization_hs2.irp.f
2017-01-12 16:19:39 +01:00
Yann Garniron
c525fddf44
forgot file
2017-01-12 15:46:10 +01:00
Yann Garniron
fb1fa1af38
hard-coded fragmentation of first generators
2017-01-12 15:09:27 +01:00
3979677a82
MRSC2 no amplitudes
2017-01-11 15:04:00 +01:00
Yann Garniron
6881056eaf
pt2 slave
2017-01-05 15:27:05 +01:00
Yann Garniron
5f21ec66e2
working
2017-01-04 14:44:18 +01:00
Yann Garniron
d1e52144d3
bias at long runtime
2017-01-04 13:41:37 +01:00
Yann Garniron
e1d014aa41
init
2017-01-04 10:06:41 +01:00
0ef200d6b1
Forgot files
2016-12-29 22:11:17 +01:00
82772b96c7
MRCC_selected
2016-12-29 22:00:41 +01:00
fb5432abe0
Better target_pt2_ratio_zmq
2016-12-26 19:02:53 +01:00
956c1e4680
target_pt2_ratio_zmq
2016-12-26 17:38:26 +01:00
8cbe460f17
Introduces PT2max ZMQ
2016-12-26 17:11:44 +01:00
3e37fcd12b
Wf analyzis
2016-12-19 13:27:16 +01:00
fcf621e5e0
Removed comments
2016-12-13 09:41:41 +01:00
348032f200
Solved MRPT_Utils problem
2016-12-12 21:26:01 +01:00
Anthony Scemama
2b1c8cd5d8
Merge pull request #46 from LCPQ/master
...
Merge LCPQ
2016-12-12 21:24:51 +01:00
c07fa3ad36
Merge branch 'develop' of github.com:scemama/quantum_package into develop
2016-12-12 14:24:39 +01:00
05539f8a66
Merge branch 'develop'
2016-12-12 14:24:05 +01:00
8348862975
More applications of H in fci_zmq
2016-12-12 14:22:52 +01:00
2077a310db
Merge branch 'develop'
2016-12-12 12:24:02 +01:00
f2719e33f5
Fixed mrcc=2
2016-12-12 12:16:56 +01:00
b9255c1a51
Minor changes
2016-12-09 15:52:55 +01:00
ee29506352
Accelerated amplitudes
2016-12-08 22:57:31 +01:00
Emmanuel Giner
eda249e631
final version of MRPT, at least I hope
2016-12-05 15:10:53 +01:00
ca9d34864b
threshold davidson = thres * 100
2016-12-05 09:28:04 +01:00
cde801f276
Added missing file
2016-12-02 13:24:58 +01:00
366b0b66c2
Updated travis script
2016-12-02 12:07:19 +01:00
07b48ef2f7
Updated install scripts
2016-12-02 12:04:38 +01:00
d45d53be71
Trying Multi-state
2016-12-01 16:28:56 +01:00
f9fce87440
Removed radomization
2016-11-30 22:49:03 +01:00
3adf8cdcb7
Accelerated MRSC2
2016-11-30 21:20:36 +01:00
eb8f1757ab
Accelerated MRSC2
2016-11-30 20:57:24 +01:00
e9b7135b83
Fixed: Bug in Davdison and Davidson_MRCC
2016-11-30 20:09:50 +01:00
222497d6ed
Fixed Travis
2016-11-30 18:53:13 +01:00
bc1e564f17
Fixed Travis
2016-11-30 18:07:14 +01:00
afcac055ca
Merge branch 'develop'
2016-11-30 17:12:46 +01:00
3ac00cc410
Merge branch 'master' into develop
2016-11-30 17:05:08 +01:00
d00c312361
Moved MRPT_Utils
2016-11-30 17:02:28 +01:00
13c1b5d47c
Restored symmetrization
2016-11-30 11:32:40 +01:00
45183fdd8d
Fixed mrcc_selected
2016-11-29 17:54:10 +01:00
Emmanuel Giner
a946fc615b
Beginning to merge MRCC and MRPT
2016-11-29 16:48:24 +01:00
2dcb4eba0d
Fixed Pseudo and dummy atoms
2016-11-29 16:43:36 +01:00
Emmanuel Giner
38ccfc0cf1
Trying do really fo sin free multiple excitations
2016-11-28 14:51:12 +01:00
Emmanuel Giner
8c6bb03a23
Fixed the perturbation with psi_ref instead of psi_det
2016-11-25 23:07:45 +01:00
Emmanuel Giner
2ef6699aaa
minor change in loc_exchange_int
2016-11-25 19:32:12 +01:00
Emmanuel Giner
ed1c7eb6f4
minor modifs in printing
2016-11-25 19:23:09 +01:00
520bb45be8
Accelerated selection
2016-11-22 13:03:23 +01:00
c2a7d25615
FCI stops exactly at the required number of determinants
2016-11-22 12:55:42 +01:00
f326801e56
Fixed mrcepa0_general.irp.f
2016-11-21 23:31:28 +01:00
94d7aed238
Changed symmetrization of H_mrcc
2016-11-21 23:17:43 +01:00
c11dfed16b
Improved convergence of multi-state
2016-11-21 21:42:28 +01:00
ae7e9361b9
Improved convergence of multi-state
2016-11-21 21:25:38 +01:00
Yann Garniron
aebc386a3e
removed selection_single
2016-11-21 13:45:32 +01:00
f2fdcb379d
Single state diagonalization in MRCC
2016-11-20 22:55:10 +01:00
7f9d19346e
Fixed compilation
2016-11-20 22:46:10 +01:00
ebcbcd8d35
Merge branch 'master' of github.com:scemama/quantum_package
2016-11-20 22:45:11 +01:00
92c954143c
Bug in MRSC2
2016-11-20 22:14:06 +01:00
fe11f2bace
Improved state following
2016-11-19 00:39:02 +01:00
9a06b970de
State following OK
2016-11-18 22:22:46 +01:00
1446bf9ace
Cleaned Davidson
2016-11-18 22:08:08 +01:00
8c93d3b1a8
State following seems to work
2016-11-18 21:31:55 +01:00
38c6fc7bb8
Implemented dressed S2 matrix
2016-11-18 19:17:34 +01:00
5e3201cea9
Removed spin contaminants of Davidson
2016-11-18 15:06:33 +01:00
278c961c0f
Converge MRCC to 1.e-6
2016-11-17 23:28:37 +01:00
Emmanuel Giner
8a91b293bf
now eigenfunction of S^2
2016-11-17 17:03:48 +01:00
Thomas Applencourt
1b5166cecc
Merge pull request #176 from scemama/master
...
CAS_SD_ZMQ
2016-11-16 18:15:01 -06:00
3407b6df85
Resized array energy
2016-11-16 21:28:10 +01:00
13f2c5d5a9
Removed state-following in MRCC
2016-11-16 20:37:13 +01:00
Emmanuel Giner
90042a19f4
Dressed matrix for pt2 works for one state
2016-11-16 16:38:57 +01:00
6c452bb63a
Fixed selection slave
2016-11-16 15:18:24 +01:00
ba04ee0170
Added selection_cassd_slave
2016-11-16 14:52:12 +01:00
4ab7c939e9
Better load balancing in fci and cassd
2016-11-16 14:00:51 +01:00
53b8ef203f
Merge branch 'master' of github.com:scemama/quantum_package
2016-11-15 18:40:11 +01:00
508670f693
Corrected bug in multi-state MRCC
2016-11-15 18:39:44 +01:00
83ff5065b9
Corrected bug in CAS_SD
2016-11-15 17:40:14 +01:00
b13e351f59
Fixed MRCC
2016-11-15 11:35:15 +01:00
ee658adeb7
State following in MRCC
2016-11-15 11:24:58 +01:00
c366c201eb
Corrected bug for multi-state MRCC
2016-11-15 10:32:57 +01:00
80d0a9420e
Corrected some bugs in MRCC
2016-11-14 23:57:23 +01:00
9a9c5037bb
Fixed tests
2016-11-14 20:43:42 +01:00
2b86f75527
Fixed travis tests
2016-11-14 19:56:54 +01:00
40d5274dae
logical comparisons with .eqv.
2016-11-14 19:33:17 +01:00
5e99f335ba
Forgot file
2016-11-14 17:58:21 +01:00
9dcc0ba7d9
Forgot file
2016-11-14 17:55:33 +01:00
576d4df3fb
Forgot file
2016-11-14 17:49:22 +01:00
1de1e540fe
Forgot file
2016-11-14 17:48:46 +01:00
5e1b077576
CAS_SD_ZMQ works with is_in_wavefunction
2016-11-14 17:41:30 +01:00
8ef4332406
Introduced CASSD ZMQ
2016-11-14 15:50:28 +01:00
b51cfbcfbe
Forgot file
2016-11-11 23:42:59 +01:00
b97ca19a8c
Made MRPT_Utils a core module
2016-11-11 23:12:48 +01:00
fe54cb2675
Introduced PT2 energy denomitator provider
2016-11-11 23:07:58 +01:00
b0497c6594
Updated FCI for S2 eig
2016-11-10 14:42:41 +01:00
b49fd6280d
Moved threshold_perturbation_pt2
2016-11-10 14:24:54 +01:00
57632c6d87
Added lambda_type=2
2016-11-10 13:37:39 +01:00
76a0d69d3b
Removed S2 in MRCC
2016-11-10 13:30:41 +01:00
12d3c31b48
Version with S2A in MRCC. Broken
2016-11-10 13:27:06 +01:00
5c56e066fc
MRCC eigenfunction of S2
2016-11-09 22:00:44 +01:00
2a2e099bca
Cleaned MRCC
2016-11-09 15:50:51 +01:00
2d1f40cae7
Better convergence of MRCC
2016-11-08 23:03:11 +01:00
7ac373c1b3
Fixed make_s2_eigenfunction
2016-11-08 11:07:17 +01:00
ea36e3aa28
Cleaned MRPT
2016-11-04 22:31:55 +01:00
Thomas Applencourt
f0c30cc7f2
Update qp_convert_qmcpack_to_ezfio.py
2016-11-04 16:00:47 -05:00
ab7735e3f3
Accelerated (7%) access to integrals in PT2
2016-11-04 19:15:45 +01:00
4aec6f2f00
Gained 10% by merging selection files
2016-11-04 18:39:36 +01:00
e8e35c8215
Corrected S2 bug in Davidson of MRCC
2016-11-04 18:03:32 +01:00
45f75131f6
Merge branch 'master' of github.com:scemama/quantum_package
2016-11-04 17:34:07 +01:00
225c1f607e
Manu changes
2016-11-04 17:34:05 +01:00
a5a34a02f1
Fixed get_ao_bielec_integral
2016-11-04 14:45:08 +01:00
09ead73dc7
Improvde Davdison in MRCC
2016-11-04 00:57:37 +01:00
a592143744
Working on mrpt
2016-11-03 12:05:19 +01:00
7769ea536c
Merge branch 'master' of github.com:scemama/quantum_package
2016-11-03 00:31:27 +01:00
33e5b93866
Corrected bug for excited stated MRCC
2016-11-03 00:29:49 +01:00
e17e530ce1
Now compiles with gfortran
2016-11-02 23:55:19 +01:00
a3e2292b8e
Merge with Dr. Giner
2016-11-02 21:46:12 +01:00
Emmanuel Giner
d13853691a
conflicts minimized for merge
2016-11-02 17:39:39 +01:00
Emmanuel Giner
05e641de97
warning
2016-11-02 16:11:13 +01:00
Emmanuel Giner
124d918021
forgotten files
2016-11-02 16:01:01 +01:00
1a6caf66b5
Corrected print bug for excited states:
2016-11-02 12:12:36 +01:00
TApplencourt
25b360a409
Update documetation...
2016-11-01 17:07:55 -05:00
TApplencourt
b207c0ed45
Add .gitignore
2016-11-01 16:35:26 -05:00
TApplencourt
b377e442a6
Add mising readme
2016-11-01 16:20:26 -05:00
1185d70be7
Removed all ipc between Fortran and OCaml
2016-10-18 23:45:44 +02:00
360d38a41d
Format error in loc_cele
2016-10-18 23:10:04 +02:00
43aa7a3de4
Merge branch 'master' of github.com:scemama/quantum_package
2016-10-18 23:07:17 +02:00
2f1c7c5ce9
Small changes in MRCC
2016-10-18 23:07:03 +02:00
62e8d1a0ac
The qp_run queue now pops from the back
2016-10-18 13:38:45 +02:00
Yann Garniron
1f4cd4c318
optimized calculation of inactive amplitudes
2016-10-17 14:40:09 +02:00
Yann Garniron
b780a6540a
bugs in mrcepa0_general and mrcc_utils
2016-10-14 12:40:29 +02:00
Emmanuel Giner
bd91472407
selected integrals is ok
2016-10-12 21:29:15 +02:00
7906976c5a
Fixed IRP bug
2016-10-11 23:00:31 +02:00
b4827421ee
Merge branch 'master' of github.com:scemama/quantum_package
2016-10-11 22:46:40 +02:00
fa3ffdd696
Comments in SVD of MRCC
2016-10-11 22:46:12 +02:00
f3a46c55c1
Fixed selection bug
2016-10-11 22:44:51 +02:00
Emmanuel Giner
82a29d5603
no vvv integrals is ok
2016-10-11 19:03:23 +02:00
9fe84ab137
Add read_wf to overwrite_with_cas
2016-10-11 09:44:28 +02:00
764a46230f
Merge
2016-10-10 17:02:26 +02:00
f11fe50ab6
Merge
2016-10-10 16:42:36 +02:00
cde6fd07e3
merged
2016-10-10 16:03:56 +02:00
c24c13a876
Fixed openmp private/public bug in MRCC
2016-10-10 14:48:49 +02:00
de4cf9e3e1
Removed OpenMP in davidson
2016-10-09 00:11:50 +02:00
256e2e6eae
Merge branch 'master' of github.com:scemama/quantum_package
...
Conflicts:
plugins/Full_CI_ZMQ/selection_slave.irp.f
2016-10-08 21:48:30 +02:00
bd9a93abc9
Selection only or selection+davidson helper
2016-10-08 21:44:47 +02:00
12407798c9
Merge branch 'garniron-master': Davidson OpenMP
...
Conflicts:
src/Davidson/davidson_parallel.irp.f
src/Davidson/u0Hu0.irp.f
2016-10-08 21:42:43 +02:00
Yann Garniron
874e6845f0
updated selection_slave
2016-10-08 19:35:30 +02:00
fc90d61d5e
Fixed H_u_0_nstates N_st /= N_states_diag
2016-10-07 19:51:08 +02:00
2b5c93a58a
Fixed tests
2016-10-07 19:45:25 +02:00
a10c1f144b
Allow fci_zmq to select 0 determinants for PT2
2016-10-07 12:27:30 +02:00
1de02c46e6
Merge branch 'master' of github.com:scemama/quantum_package
2016-10-06 17:39:23 +02:00
8c8a571399
Corrected bug in pseudo
2016-10-06 17:39:15 +02:00
c2ccbad730
Repaired broken tests
2016-10-06 17:00:20 +02:00
e7375d1b9a
Increased task sizes
2016-10-06 16:39:34 +02:00
16972acba6
Merge branch 'master' of github.com:scemama/quantum_package
2016-10-06 00:36:17 +02:00
2a53df423f
Added qp_create_guess
2016-10-06 00:36:05 +02:00
Anthony Scemama
05440a60b7
Merge pull request #39 from garniron/master
...
Parallel Davidson
2016-10-05 19:30:14 +02:00
Yann Garniron
7cc21bc38d
need to touch dav_size before filling dav_det for ifort
2016-10-05 11:27:35 +02:00
Yann Garniron
32e578c261
further microlisting splash_pq and spot_isinwf
2016-10-05 10:10:28 +02:00
Yann Garniron
71c84f78f1
cleaning + microlisted splash_pq
2016-10-04 15:08:13 +02:00
Yann Garniron
b49085733a
bug with fci_zmq with N_states > 1
2016-10-04 11:30:49 +02:00
Yann Garniron
77f34c67ad
some cleaning
2016-10-04 09:52:41 +02:00
Yann Garniron
74ffa71dc6
fci_zmq with N_states > 1
2016-10-03 14:30:13 +02:00
2a0a5f8b6f
Fixed assert:BANDON
2016-10-02 23:12:17 +02:00
35509fb65f
Added S2 davidson to MRCC
2016-09-30 22:29:22 +02:00
53306453c2
Corrected bugs in CASSD
2016-09-30 16:41:51 +02:00
cbdc8f68d7
Corrected diagonalize_CI
2016-09-30 15:12:17 +02:00
e3114aa566
Added dummy selection
2016-09-28 21:14:35 +02:00
bca504aebd
Minor changes
2016-09-28 00:20:26 +02:00
c5501ef1f9
Include S^2 inside davidson
2016-09-27 15:55:38 +02:00
669e5cbd6f
Put fast davidson in mrcc
2016-09-27 10:10:39 +02:00
80805e7abc
N_det_generators <= N_det_selectors
2016-09-27 09:28:34 +02:00
72bff78dba
Normalize in input of Davidson
2016-09-26 20:34:16 +02:00
f75ce67a87
FIxed Davidson
2016-09-25 22:14:17 +02:00
7f60089223
Davidson is broken because N_states < N_states_diag
2016-09-24 02:21:27 +02:00
c8a5cf37cd
Working on davidson
2016-09-23 16:16:48 +02:00
18ff53e063
Improved diagonalization
2016-09-23 14:23:03 +02:00
9c50e4de2e
Optimized ninja
2016-09-23 10:01:26 +02:00
0112cf20f3
automatic make -C ocaml
2016-09-23 09:38:20 +02:00
1746a14717
Compiles with gfortran
2016-09-22 21:52:25 +02:00
81bd99493b
Merge branch 'master' of github.com:scemama/quantum_package
2016-09-22 12:19:56 +02:00
8a87b924f9
Merge branch 'LCPQ-master'
...
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
2016-09-22 12:19:43 +02:00
dd60cda0ee
--amend
2016-09-22 12:15:20 +02:00
d171e34a38
Save Mono integrals to disk
2016-09-22 11:28:27 +02:00
98059e87f5
Extracting davidson from slater rules
2016-09-20 17:29:02 +02:00
Emmanuel Giner
50d1f364e0
Phase problem fixed
2016-09-20 12:04:48 +02:00
Emmanuel Giner
376e4940db
second order works for 2p
2016-09-19 18:06:34 +02:00
Emmanuel Giner
c6b7acbc4e
definitive version for the second order of 1h2p and 2h1p
2016-09-19 13:38:37 +02:00
Emmanuel Giner
a73461035f
second order ok for 2h1p
2016-09-18 20:53:28 +02:00
Emmanuel Giner
fbb1409b35
second order for 1h2p with mono excitations
2016-09-18 19:46:13 +02:00
7c2ed4214e
Corrected S2 for MRCC
2016-09-18 00:33:19 +02:00
cc947afc89
Corrected PT2 for MRCC
2016-09-17 23:33:06 +02:00
bd9d322068
Accelerated Davidson in MRCC
2016-09-17 01:54:44 +02:00
342927be90
Rewrote s2
2016-09-17 00:13:04 +02:00
77b5e99687
Corrected memory access in MRCC
2016-09-15 22:01:46 +02:00
Emmanuel Giner
c2e04c647c
Interaction with Dyall Hamiltonian for the third order
2016-09-15 21:21:41 +02:00
Emmanuel Giner
8a94e0e972
working on second order corrections with multi parentage
2016-09-15 18:34:07 +02:00
9ddb60fd2e
Removed diagonalize_s2
2016-09-15 16:11:34 +02:00
76f4087227
Print S2 in MRCC
2016-09-15 14:31:34 +02:00
df72e480ca
MRCC convergence
2016-09-13 09:37:58 +02:00
3ef5c490ef
Merge branch 'develop'
2016-09-11 22:46:16 +02:00
c7d339bb10
PT2 OK
2016-09-11 22:45:40 +02:00
fac640e39c
Patched apply_hole for temporary recompilation
2016-09-11 22:42:05 +02:00
Emmanuel Giner
0ebfef5233
new way works for the 1h2p
2016-09-11 13:13:46 +02:00
Emmanuel Giner
8ad7a5c82f
merging with new way
2016-09-10 17:00:34 +02:00
Emmanuel Giner
156cbbdb27
New way pt2 is ok for 2h1p
2016-09-10 16:51:09 +02:00
Emmanuel Giner
9a152ca037
Beginning new way for computing pt2
2016-09-10 12:32:33 +02:00
15157fa0c9
Merge branch 'develop' of github.com:scemama/quantum_package into develop
2016-09-09 19:38:45 +02:00
Anthony Scemama
5610a2f2c2
Merge pull request #37 from garniron/fci_integral
...
Fci integral
2016-09-09 19:38:31 +02:00
5e7d914f4d
Added -q to qp_set_frozen_core
2016-09-09 19:31:30 +02:00
Yann Garniron
e78f316936
changed phasemask representation
2016-09-08 17:34:56 +02:00
Emmanuel Giner
9121d1a604
corrected bugs in fock for MRPT
2016-09-08 15:48:52 +02:00
Yann Garniron
90b84581b0
enforced electron pair ban
2016-09-08 15:22:09 +02:00
Emmanuel Giner
a6dced35ac
strange things in MRPT
2016-09-08 12:28:02 +02:00
Yann Garniron
741b5deaba
removed debug checks
2016-09-08 12:27:37 +02:00
Yann Garniron
2b35d4b863
working debug version
2016-09-08 10:12:28 +02:00
Emmanuel Giner
d5a76190ca
Good Dyall Hamiltonian
2016-09-07 14:49:52 +02:00
Yann Garniron
418c096af7
Full_CI was missing from Full_CI_ZMQ children modules
2016-09-06 09:19:54 +02:00
Yann Garniron
497a6a0f29
removed prints
2016-09-05 17:18:01 +02:00
Yann Garniron
18084047e4
compiles - does not work
2016-09-05 17:16:09 +02:00
Emmanuel Giner
dbf894a99a
mrpt new with multi state version
2016-09-01 17:43:33 +02:00
Yann Garniron
db3c8bb87b
init - not working
2016-09-01 14:43:13 +02:00
Emmanuel Giner
6ebeae0a10
MRPT2 new with separated classes
2016-08-30 18:10:44 +02:00
Emmanuel Giner
8aebbd02cc
New PT2 with dressed matrix is working on H2
2016-08-30 14:10:52 +02:00
Emmanuel Giner
3f11982d10
minor bug fixed in new mrpt2
2016-08-26 20:06:43 +02:00
Emmanuel Giner
35e4e5fde3
forgot the pt2_new.irp.f
2016-08-26 18:01:41 +02:00
Emmanuel Giner
0075d01bd9
New perturbation theory is working
2016-08-26 18:00:49 +02:00
Emmanuel Giner
78254c68c9
Formally finished to code the MRPT_Utils
2016-08-24 16:43:01 +02:00
732fa657f0
pseudo
2016-08-05 23:51:24 +02:00
0119fd9396
Multi-state
2016-08-05 23:42:54 +02:00
807c7b8ce6
Lambda-free MRCC now works
2016-08-05 17:53:20 +02:00
d89b82045c
Added S^2 to MRCC
2016-08-04 15:17:01 +02:00
8b530a6db6
Added PT2 to FCI ZMQ
2016-08-04 15:15:14 +02:00
ff2dcf069e
Multiple generators per task
2016-08-03 00:18:53 +02:00
76f2953a02
Select doubles before singles in zmq
2016-08-02 17:23:39 +02:00
cfaf2e14e0
Added rho in MRCC-nolambda
2016-08-02 14:03:34 +02:00
33f5f44fe5
Refactoring MRCC
2016-08-02 13:45:17 +02:00
eb15a392be
No more davidson on clients
2016-08-01 23:08:22 +02:00
2dd38c0bdb
Corrected linger bug
2016-08-01 20:31:23 +02:00
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
2016-08-01 16:05:40 +02:00
garniron
b3df66cd89
Merge pull request #16 from scemama/develop
...
Develop
2016-07-29 10:50:02 +02:00
42a5b96b0d
Added Energy to qp_run
2016-07-28 18:53:24 +02:00
Yann Garniron
09cd6ddd26
unresolved conflict
2016-07-27 16:10:02 +02:00
Yann Garniron
e2e28fb301
merge with scemama/develop
2016-07-27 16:06:44 +02:00
