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
