0fefc7c20e
Merge branch 'master' into develop
...
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
2017-12-18 10:20:10 +01:00
c83dc311b1
Fix compiling with gfortran
2017-12-18 10:19:23 +01:00
816e70a683
Added symmetry detection
2017-12-14 19:03:51 +01:00
af229e7028
Load balancing in 4idx
2017-12-14 14:04:21 +01:00
31b3b7dd79
Fixed 4 idx
2017-12-12 22:56:09 +01:00
2ede44f483
Genius amazing parallelism
2017-12-12 16:56:14 +01:00
a6ed2457b4
Nested parallelism in 4idx
2017-12-12 16:26:48 +01:00
174496c523
Merge branch 'develop' of github.com:scemama/quantum_package into develop
2017-12-12 15:28:52 +01:00
60ecb0006f
Fixed memory leak in 4idx
2017-12-12 15:28:27 +01:00
660e87bb30
Fixed one-body DM
2017-12-08 17:02:26 +01:00
f93cfb8a6f
Revert 4idx
2017-12-08 16:17:54 +01:00
3747b3c2a8
Merge branch 'develop' of github.com:scemama/quantum_package into develop
2017-12-08 14:07:14 +01:00
f2da24ae4c
Fixed psi_coef I/O bug
2017-12-08 11:49:58 +01:00
2472e63bd5
Removed parallelism in old selection
2017-12-08 10:48:09 +01:00
97297f68a8
FCI with NOS
2017-12-07 10:02:59 +01:00
146e75b89a
More tasks in AO-MO transformation
2017-12-05 19:10:53 +01:00
d98805b3e5
Added ZMQ 4idx
2017-12-05 18:54:10 +01:00
05ea4f54a9
Merge branch 'develop' of github.com:scemama/quantum_package into develop
2017-12-01 13:28:43 +01:00
803d079b50
Minor changes in slater rules
2017-12-01 13:28:40 +01:00
0c190934a8
Format in pseudo
2017-12-01 13:27:34 +01:00
2e5752f8f5
Parallelism OK with 50 nodes
2017-11-29 19:10:27 +01:00
db0e74bf37
Replace subs by funcs in ZMQ
2017-11-29 17:28:55 +01:00
2dea5ea1af
Indentation
2017-11-29 13:56:48 +01:00
4a7a80679b
Control in put/get
2017-11-29 13:53:24 +01:00
140a8e30fd
Added control ID in zmq_state
2017-11-29 12:49:26 +01:00
f7831c033a
Fixed read wf
2017-11-29 12:17:01 +01:00
8dd2dcb44f
Reduced memory in 4idx
2017-11-29 09:35:11 +01:00
d680c85b8c
Parallelism OK
2017-11-28 15:51:21 +01:00
c476aa1159
MPI with I/O
2017-11-28 14:20:17 +01:00
1a5a4d5ff2
Introduced MPI for EZFIO accesses
2017-11-28 01:05:28 +01:00
6b0b988ee8
Fixed overflow
2017-11-27 23:38:48 +01:00
68967d2101
Improved Parallelism
2017-11-27 23:18:18 +01:00
a9aeda4958
Packed tasks for PT2 stoch
2017-11-27 19:44:29 +01:00
fa7505ceca
Fixed qp_run
2017-11-27 17:18:14 +01:00
a672cdb445
Selectors_Utils is not a core module
2017-11-27 16:40:40 +01:00
5fcb1e455e
FIxed travis
2017-11-27 16:31:00 +01:00
1705a29815
Fixed travis
2017-11-27 13:43:05 +01:00
37c05e25e2
Forgot file
2017-11-27 13:17:02 +01:00
db87e1d3c4
Removed GPI2
2017-11-27 12:05:51 +01:00
0df48e6b15
Cleaning
2017-11-27 11:28:16 +01:00
12295ce7c0
Removed aligns
2017-11-27 10:58:32 +01:00
99cbe9cfe3
Stabilized parallel calculations
2017-11-27 02:04:05 +01:00
3aeff1b2b1
Fixed MPI parallelism
2017-11-27 00:09:25 +01:00
514b13bc2f
Introduced put/get in OCaml
2017-11-26 23:47:19 +01:00
d6ac6e6e73
Debugging
2017-11-26 11:15:58 +01:00
9a0654c17d
Error messages
2017-11-24 01:02:53 +01:00
e09e270a01
Better error messages
2017-11-23 21:12:41 +01:00
e111130454
MPI broadcast works
2017-11-23 12:17:47 +01:00
e55a1565e8
MPI test is OK
2017-11-23 10:35:13 +01:00
334f165ff1
First MPI tests seem OK
2017-11-22 17:07:16 +01:00
66930be4c4
Print
2017-11-21 17:20:18 +01:00
c63d4255d7
Added exrtapolation
2017-11-21 15:40:04 +01:00
ca5f6efc93
Fixed print in Davdison
2017-11-21 09:24:39 +01:00
e0bd14a122
N_states saved with natorb
2017-11-20 15:48:36 +01:00
14eb5b4a42
Multi-state PT2 OK
2017-11-20 15:19:00 +01:00
5b942e2db0
Memory leak fixed in 4idx
2017-11-17 11:41:47 +01:00
8826ba9c2d
Fixed travis
2017-10-30 15:35:55 +01:00
c179484238
Cleaning
2017-10-30 12:26:23 +01:00
Emmanuel Giner
301b459f1b
Merge http://github.com/scemama/quantum_package
2017-10-27 12:21:45 +02:00
Emmanuel Giner
b447da300e
Modifs Manus
2017-10-27 12:20:00 +02:00
80e5819658
Bug in MO cache
2017-10-20 16:08:41 +02:00
8854eeb457
Fixed four-idx
2017-10-16 22:47:18 +02:00
2685cc15eb
Strong typing
2017-10-16 18:09:10 +02:00
0ea730e6f0
Fixed four_index
2017-10-16 17:55:00 +02:00
c09713b4b4
Minor changes
2017-10-16 15:06:24 +02:00
27b8b4d736
Commented Remove_duplicates
2017-10-14 01:25:43 +02:00
a50663a77a
Working on four_idx_zmq
2017-10-13 21:10:53 +02:00
561ce296d2
Faster four idx transformation
2017-10-13 17:32:40 +02:00
24c4dddc2f
Aded densify_coefmatrix.irp.f
2017-10-09 15:29:58 +02:00
06fc8cd8e1
Working on truncate_wf
2017-10-09 14:14:27 +02:00
7ac793cc52
Working on truncate_wf
2017-10-06 15:41:44 +02:00
090525748a
Four index file missing
2017-10-05 19:08:39 +02:00
36bbd61c14
Forgot files in FourIdx
2017-10-05 18:52:09 +02:00
f8ee845825
Fixed Slater's Rules
2017-10-05 18:48:38 +02:00
1c58249f53
Integrated in main program
2017-10-02 11:40:36 +02:00
2f82cb4ad7
Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
2017-09-26 09:25:41 +02:00
cb1227a9a9
OK
2017-09-25 20:23:50 +02:00
813d8d5e0f
Merge branch 'master' of github.com:scemama/quantum_package
2017-09-25 18:14:36 +02:00
6b6ca9e7b6
print_integrals_ao
2017-09-25 18:14:11 +02:00
f09bd45885
Optimization in selection
2017-09-25 13:23:26 +02:00
52e458602d
Added Phi_S and Natural transition MOs with thibaudetienne
2017-09-14 19:34:42 +02:00
Anthony Scemama
6542a97be4
Update EZFIO.cfg
2017-09-14 13:52:32 +02:00
f42ffa7784
Fixed integral8
2017-09-14 12:43:18 +02:00
1e40552708
Cleaning
2017-09-14 11:36:27 +02:00
2da264acd1
Fixed OCaml
2017-09-13 20:44:12 +02:00
972147dc6f
Fixed MOGuess
2017-09-13 18:23:20 +02:00
53bca8fc92
Fixed EZFIO.cfg
2017-09-13 17:37:54 +02:00
202a5ac1a2
Fixed warning
2017-09-13 17:24:29 +02:00
a5ff15f459
Introduced Phi_S
2017-09-13 16:51:46 +02:00
eed7cc8c14
Fixed
2017-09-13 09:06:32 +02:00
485ffb4bef
ao_to_mo is broken
2017-09-12 01:57:45 +02:00
fa58b656f8
Fixed AOs to MOs
2017-09-11 23:48:52 +02:00
f2cb73f006
Increased integrals cache to 128 MOs
2017-08-20 12:27:08 +02:00
26c03c052f
N_int_max changed
2017-08-12 14:49:16 +02:00
Thomas Applencourt
edcfa8be85
Merge pull request #209 from scemama/master
...
Fix lot of Anouar bug !
2017-07-14 19:38:41 -05:00
2beeb454a4
Solved bug for large calculations
2017-07-15 01:44:42 +02:00
24725e60e6
Removed memory bottleneck
2017-07-14 21:49:32 +00:00
85862811ad
Truncation in QMC and 4-idx
2017-07-14 01:26:00 +00:00
67da0834f5
Correct annoying QMC bug
2017-07-14 03:12:46 +02:00
Thomas Applencourt
0483b7c3a0
Update EZFIO.cfg
2017-07-12 18:50:15 -05:00
Anthony Scemama
f3b2bea214
Merged QMC modules ( #208 )
...
* Fixed mmap
* Truncated wf a la QMC=Chem
* Merged QmcChem and qmcpack modules
2017-07-12 23:58:45 +02:00
64343b63a4
Truncated wf a la QMC=Chem
2017-07-12 23:44:37 +02:00
31efb20a18
Fixed mmap
2017-07-12 23:23:46 +02:00
e1e786033c
Merge branch 'master' of github.com:scemama/quantum_package
2017-07-12 19:56:54 +02:00
7842351f85
Fixed bug in mmap
2017-07-12 19:55:21 +02:00
3f6ea94fa3
Added None flag in save_natorb
2017-07-12 01:34:18 +02:00
676aea2dfd
Fixed ao_ortho_canonical
2017-07-05 13:00:19 +02:00
fea4176820
save
2017-07-03 15:31:03 +02:00
c2cbe390e1
Fixed ddcc1a5
2017-06-26 20:59:59 +02:00
5f357ee68b
Working on Slater dressing
2017-06-26 18:11:49 +02:00
3756b0a26a
Added mo_energies as diff of expectation values of ionized wfs
2017-06-23 15:18:19 +02:00
7eb7e2134a
Working on dressing
2017-06-20 19:26:14 +02:00
22e08fa6d6
Fixed bug
2017-06-19 11:14:03 +02:00
7b55cfad05
Cusp dressing almost OK
2017-06-16 15:35:52 +02:00
e986a3cd44
Introduced mo_class in EZFIO
2017-06-13 12:20:55 +02:00
7ccd2c962c
Merge branch 'master' of github.com:scemama/quantum_package
...
Conflicts:
plugins/read_integral/read_integrals_mo.irp.f
2017-06-08 22:16:42 +02:00
Anthony Scemama
6625918d1f
Merge ( #54 )
...
* Fix #194
* Fix Read Integral (#197 )
* Fix read_integrals
* Fix mo_mono_ints
2017-06-08 21:31:43 +02:00
9242ca4584
read_integrals works
2017-06-08 11:19:35 +02:00
d27d69fbb8
Merge branch 'master' of github.com:scemama/quantum_package
2017-06-03 00:09:39 +02:00
d56c998b2a
Merge branch 'master' of github.com:pfloos/quantum_package into titou
2017-06-02 14:58:06 +02:00
e15fbd2371
Almost working
2017-06-02 14:56:34 +02:00
840fe12c9d
Fixed JM-MRPT2
2017-05-31 19:03:49 +02:00
4fe9c8d844
Fixed wrong assert
2017-05-31 17:50:59 +02:00
0fdd35c934
Fixed MP2_wf
2017-05-31 02:03:29 +02:00
scemama
7cd0804147
Fixed
2017-05-27 23:31:05 +02:00
12d7dafa2f
Fixed Davdison parallel
2017-05-26 14:00:41 +02:00
00d0e39193
Fixed CAS_SD parallel
2017-05-24 17:28:50 +02:00
b0930741b7
Fixed Davidson with int8 messages
2017-05-24 17:13:03 +02:00
scemama
70d52c126a
Larges messages for 100M
2017-05-24 15:24:20 +02:00
0ae7dfc224
Accelerated OCaml Psi messages
2017-05-18 18:53:55 +02:00
ce623221cd
Reduced stask size
2017-05-18 15:05:36 +02:00
ea70831a90
Fixed assert
2017-05-18 14:36:06 +02:00
625decb5ed
Set HWM to 1 in ZMQ
2017-05-18 14:11:22 +02:00
ef5f905afc
Dissymmetrized u0Hu0: less memory and communication
2017-05-18 11:25:00 +02:00
b236949b9c
Fixed density_matrix
2017-05-17 22:48:24 +02:00
7855e4c07b
Distributed davidson for >100k dets
2017-05-17 21:28:34 +02:00
ca4ad5687b
Parallelized psi_energy
2017-05-17 21:23:03 +02:00
be733d8f12
Fixed Davdison slave
2017-05-17 09:23:16 +02:00
05df6784da
Conditional compiling for ZMQ_PUSH
2017-05-16 16:31:35 +02:00
3d51dde718
ASSERT Fixed
2017-05-16 15:32:48 +02:00
c06a4c2ecd
Fixed u0Hu0
2017-05-16 10:42:14 +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
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
500bf757e3
Introduced Abort Keyword
2017-05-10 00:04:34 +02:00
cbafcb5f55
Restored PUSH/PULL
2017-05-09 21:34:01 +02:00
016402350f
Print seconds in PT2 stoch
2017-05-09 15:45:13 +02:00
TApplencourt
414aa32463
Add Read / Write for Nuclear Repulsion (usefull for PBC)
2017-05-08 16:27:29 +00:00
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
8171f921df
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 11:33:01 +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
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
be00409eaf
Fixed minor bugs
2017-05-02 16:43:55 +02:00
23d7794109
Cleaned correlation_energy_ratio_max
2017-04-21 23:14:38 +02:00
98f3692f4c
Merged scemama-master
2017-04-20 19:18:16 +02:00
20f2fff7b2
Merge scemama
2017-04-20 18:04:51 +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
a9414b4a64
Better load balancing in Davidson
2017-04-19 20:46:09 +02:00
9957279967
Better load balancing in Davidson
2017-04-19 20:22:37 +02:00
a28a9d7d33
Better load balancing in Davidson
2017-04-19 20:00:00 +02:00
cbf8c54d70
Parallelization of Davidson
2017-04-19 19:45:18 +02:00
27d07d7676
Fixed distributed Davdison
2017-04-19 16:44:34 +02:00
225afd19e6
Tuning
2017-04-19 16:38:05 +02:00
b12e898b11
Fixed selection
2017-04-19 16:21:02 +02:00
9b4131139b
Fixed selection sort
2017-04-19 15:44:24 +02:00
1ac36ab762
Accelerated selection
2017-04-19 15:31:12 +02:00
69a747fde0
Tuned N_int
2017-04-19 13:06:54 +02:00
48f51a71ce
Fixed Davidson
2017-04-19 12:24:09 +02:00
dd59338083
Working on davidson
2017-04-19 12:08:37 +02:00
0af043390c
Tuned davidson
2017-04-18 18:55:51 +02:00
b4aef21b50
Tuned davidson
2017-04-18 18:41:07 +02:00
df95c1af1c
Corrected memory leak in Davidson
2017-04-18 18:22:47 +02:00
6d3a801d0e
Parallelization of Davidson
2017-04-18 16:46:08 +02:00
dc5e5f024d
fixed Davidson
2017-04-18 16:25:37 +02:00
6b49eb5906
Fixed Davidson
2017-04-18 15:27:26 +02:00
ae0815bfac
Removed CSC array
2017-04-18 14:52:23 +02:00
fd2f7f3447
Changed defaults in Davidson
2017-04-18 00:32:22 +02:00
3b2d23c745
Fixed CSC
2017-04-18 00:18:59 +02:00
a888564851
CSC storage for singles alpha
2017-04-18 00:17:16 +02:00
9e454d267b
CSC storage for singles alpha
2017-04-18 00:02:01 +02:00
fd882fc0c9
Radix sort for negative numbers
2017-04-17 22:59:12 +02:00
Emmanuel Giner
3e12b2f359
Handling of two different mo and ao integrals map
2017-04-17 12:41:00 +02:00
dc2481c966
Less memory in Davdison
2017-04-17 03:58:02 +02:00
30d529aeb2
Less memory in Davdison
2017-04-17 02:54:19 +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
d72440a44c
Working on Davdison
2017-04-16 22:23:11 +02:00
c30bdd34b8
fixed Davidson
2017-04-16 12:08:12 +02:00
957fa694e2
Debugged Davidson for large Ndet
2017-04-16 03:24:03 +02:00
9d3d843bc7
Debugged Davidson for large Ndet
2017-04-16 01:28:35 +02:00
fd6af192b2
Davidson OK
2017-04-15 01:07:38 +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
54abf1ddc4
Beginning logn range integrals
2017-04-14 19:23:12 +02:00
Emmanuel Giner
63b59f7d30
med
2017-04-14 19:10:18 +02:00
Emmanuel Giner
04bb08be96
mend
2017-04-14 19:09:50 +02:00
bddd875af7
OpenMP davidson
2017-04-14 18:16:31 +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
923eec3c25
OpenMP davidson
2017-04-14 16:49:08 +02:00
23685ab5d0
New Davidson OK
2017-04-14 15:41:35 +02:00
3a824d5d0a
New Davidson OK
2017-04-14 15:04:29 +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
26c591c183
Fast davidson
2017-04-14 11:18:13 +02:00
77f38a94a2
working on davidson
2017-04-14 11:09:55 +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
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
6469a6547f
openmp
2017-04-12 15:39:16 +02:00
d89cbacca5
Compiles with gfortran
2017-04-12 15:05:48 +02:00
a9f225ef89
Added delay in ZMQ
2017-04-10 16:43:17 +02:00
e00a631641
Delay in zmq
2017-04-10 16:25:45 +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
5261a572e7
More ZMQ threads
2017-04-07 18:58:08 +02:00
93f750d38f
Fixed density matrix
2017-04-07 18:01:57 +02:00
7c8506386f
Same spin OK
2017-04-02 16:42:32 +02:00
f5903b960c
Debug in davidson
2017-04-01 00:14:09 +02:00
d8b5cd06a6
Optimized get_spin_single_excitations
2017-03-30 15:26:29 +02:00
60164de0c0
Accelerated selection
2017-03-30 01:13:27 +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
f8da3159f0
Merge branch 'master' of github.com:scemama/quantum_package
2017-03-25 11:57:12 +01:00
3d21999c7e
ZMQ checks
2017-03-25 11:57:06 +01:00
1ae57b97f8
Temporary fix for parallel davdison
2017-03-25 11:56:08 +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
05c88a79ba
MRCC optimizations
2017-03-23 15:13:11 +01:00
Emmanuel Giner
f188250b24
merged files
2017-03-20 16:34:57 +01:00
Emmanuel Giner
5ec072ea2d
med
2017-03-20 16:21:41 +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
8703a06c4f
Fixed pseudos
2017-03-17 19:05:30 +01:00
99bcc9c04a
Removed OpenMP in pseudos
2017-03-17 18:45:52 +01:00
Emmanuel Giner
a72b890b92
debugging FOBOCI
2017-03-16 21:21:27 +01:00
b4d6779d8c
Super fast density matrix
2017-03-13 12:38:22 +01:00
7cb17e0a48
Super fast density matrix
2017-03-13 12:27:13 +01:00
7c8201a950
Added DDCI
2017-03-11 11:15:01 +01:00
0aadde30a0
OMP atomic
2017-03-06 18:55:53 +01:00
b4395468a1
Optims davidson
2017-03-06 18:29:39 +01:00
8da52b8f59
Fixed communications
2017-03-03 22:20:57 +01:00
317ca2fbaa
Fixed Distributed Davidson of a bitch
2017-03-03 12:15:49 +01:00
feb9752ecb
Accelerated distributed Davidson
2017-03-01 01:19:17 +01:00
9afc82c878
Less pressure on qp_run when ading tasks
2017-02-28 22:43:59 +01:00
ff05b13259
Update tasks
2017-02-28 14:46:32 +01:00
0dea2e88c5
Removed triangle
2017-02-28 13:28:36 +01:00
cc53cff932
Print nb occ patterns
2017-02-27 21:44:28 +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
c390ee3266
Format in print
2017-02-13 00:04:03 +01:00
9354d7f5f1
Fixed many bugs
2017-02-10 03:24:12 +01:00
92d7bbd57e
Fixed PT2 stoch: fragments broken
2017-02-10 00:50:37 +01:00
67f8fc8e3e
Parallelized make_s2_eigenfunction
2017-02-09 20:32:00 +01:00
3b935080b4
Dummy read in integrals when restart
2017-02-08 20:58:18 +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
ca6672c250
Removed PUSH/PULL
2017-02-01 21:46:20 +01:00
848fda1836
Fixed n_core
2017-02-01 14:15:18 +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
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
097083db47
Repaired selection
2017-01-30 09:38:04 +01:00
Thomas Applencourt
885ae02458
Update sort.irp.f
2017-01-25 20:06:48 -06:00
Thomas Applencourt
933efb26f6
Update sort.irp.f
2017-01-25 19:58:10 -06:00
Thomas Applencourt
44ccc24e72
Restaure map_module.f90
2017-01-19 16:29:50 -06:00
Thomas Applencourt
6185049a20
Merge branch 'master' into master
2017-01-19 16:10:32 -06:00
Thomas Applencourt
6d37f3202d
Update map_module.f90
2017-01-19 16:06:54 -06:00
Thomas Applencourt
06413b9b59
Update pot_ao_pseudo_ints.irp.f
2017-01-19 16:05:15 -06:00
9ef173e058
Amazing new things
2017-01-18 16:06:23 +01:00
89154c665a
Merge branch 'garniron-master' into develop
2017-01-13 13:20:26 +01:00
4b6d2f0d03
Added more elements to print_mo
2017-01-13 13:15:51 +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
3979677a82
MRSC2 no amplitudes
2017-01-11 15:04:00 +01:00
bbe9024304
Forgot file
2016-12-29 22:01:09 +01:00
82772b96c7
MRCC_selected
2016-12-29 22:00:41 +01:00
0653c435cd
Travis
2016-12-19 14:24:43 +01:00
f7943d74f7
Merge branch 'master' of github.com:scemama/quantum_package
2016-12-19 13:27:54 +01:00
3e37fcd12b
Wf analyzis
2016-12-19 13:27:16 +01:00
bbc6065f25
Improved parallelism in davidson
2016-12-15 12:10:43 +01:00
c911db7f8e
Accelerated u0_h_u0
2016-12-13 12:40:12 +01:00
683189855a
De-symmetrized u0_H_u0
2016-12-13 12:29:48 +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
c07b0381b7
Acceleration of Davidson for Nint>1
2016-12-06 11:31:15 +01:00
cc66ed86db
Minor changes
2016-12-03 18:58:07 +01:00
07b48ef2f7
Updated install scripts
2016-12-02 12:04:38 +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
bc1e564f17
Fixed Travis
2016-11-30 18:07:14 +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
45183fdd8d
Fixed mrcc_selected
2016-11-29 17:54:10 +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
3aa10822b5
protect itermax
2016-11-23 22:27:10 +01:00
c2a7d25615
FCI stops exactly at the required number of determinants
2016-11-22 12:55:42 +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
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
5e3201cea9
Removed spin contaminants of Davidson
2016-11-18 15:06:33 +01:00
Thomas Applencourt
2376fc2f2d
Create a main for MRPT_Utils
2016-11-17 10:38:58 -06:00
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
816abadda8
Bug in random number
2016-11-16 22:08:43 +01:00
9e88e7f0de
Put davdison_sze_max in EZFIO
2016-11-16 13:43:59 +01:00
3c230b42fe
Introduced davidson_diag_hjj_sjj_mmap
2016-11-16 10:17:37 +01:00
508670f693
Corrected bug in multi-state MRCC
2016-11-15 18:39:44 +01:00
5e1b077576
CAS_SD_ZMQ works with is_in_wavefunction
2016-11-14 17:41:30 +01:00
7f89938ff2
Merge branch 'feature/cassd' into develop
2016-11-14 15:51:09 +01:00
8ef4332406
Introduced CASSD ZMQ
2016-11-14 15:50:28 +01:00
23e5036718
Better parallelization of Davidson
2016-11-14 13:33:36 +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
5c56e066fc
MRCC eigenfunction of S2
2016-11-09 22:00:44 +01:00
2a2e099bca
Cleaned MRCC
2016-11-09 15:50:51 +01:00
TApplencourt
90418ec728
Working pseudo
2016-11-08 15:29:35 -06:00
9bfe41aa87
Merge branch 'master' of github.com:scemama/quantum_package
2016-11-08 17:04:26 +01:00
6ec786418a
Merge branch 'master' of github.com:scemama/quantum_package
2016-11-08 17:04:12 +01:00
a1a2d88826
Removed ZMQ parallelization in Davidson
2016-11-08 16:59:29 +01:00
ee4e3eaa8e
Fixed make_s2_eigenfunction
2016-11-08 12:46:47 +01:00
8649425188
Fixed make_s2_eigenfunction
2016-11-08 12:05:07 +01:00
7ac373c1b3
Fixed make_s2_eigenfunction
2016-11-08 11:07:17 +01:00
af2780860e
Removed s2_eig -> Bug
2016-11-04 23:44:14 +01:00
4cd2976678
Fixed bug in occ_pattern
2016-11-04 23:17:38 +01:00
6f075d8c37
Repaired map_integrals
2016-11-04 18:08:20 +01:00
