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
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
6cea98112e
Corrected bug with S2 in davidson
2016-11-04 17:31:39 +01:00
a5a34a02f1
Fixed get_ao_bielec_integral
2016-11-04 14:45:08 +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
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
b377e442a6
Add mising readme
2016-11-01 16:20:26 -05:00
203876a0d6
Removed useless unbind
2016-10-31 19:44:30 +01:00
3946c710fe
Accelerated mono-excitations (mipi miip)
2016-10-28 22:37:05 +02:00
156a3f551b
Accelerated integral access
2016-10-28 22:06:25 +02:00
08ac74cc2d
Fixed binding bug
2016-10-28 18:18:46 +02:00
afc4111e24
Fixed "Unable to bind socket"
2016-10-28 17:40:36 +02:00
8802d98849
wrong dimensions in s2_out
2016-10-27 13:49:29 +02:00
Yann Garniron
5b5e45e1ca
Ndet sized arrays on stack in slater_rules
2016-10-26 14:56:37 +02:00
Yann Garniron
6df982f2d0
wrongly dimensioned s2_out in davidson_diag_hs2
2016-10-26 12:28:41 +02:00
4b525172bc
Merge branch 'master' of github.com:scemama/quantum_package
2016-10-18 23:49:31 +02:00
1185d70be7
Removed all ipc between Fortran and OCaml
2016-10-18 23:45:44 +02:00
32f9b1a773
Merge branch 'master' of github.com:scemama/quantum_package
2016-10-18 22:50:43 +02:00
4119577ae8
Minor changes
2016-10-18 22:20:46 +02:00
1fe1750f90
Removed residual in Davdison
2016-10-18 21:36:45 +02:00
973065319c
Introduced QR in Davidson
2016-10-18 19:29:50 +02:00
62e8d1a0ac
The qp_run queue now pops from the back
2016-10-18 13:38:45 +02:00
Emmanuel Giner
bd91472407
selected integrals is ok
2016-10-12 21:29:15 +02:00
5f83602578
Introduced IPC for qp_run and sub sockets
2016-10-12 12:09:33 +02:00
e356e97e16
Introduced qp_run -slave
2016-10-12 11:26:21 +02:00
c3a6b5ba6b
Avoid extra calculation of S2
2016-10-11 23:42:05 +02:00
7fcb4008de
Improved parallel davidson
2016-10-11 22:45:40 +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
6e897584e9
Bug in integrals
2016-10-10 17:08:53 +02:00
764a46230f
Merge
2016-10-10 17:02:26 +02:00
3050eedc1f
Comments
2016-10-10 16:38:06 +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
Yann Garniron
30eda7b248
removed OMP - double work
2016-10-10 14:45:58 +02:00
Yann Garniron
61f1e0814a
better scheduling in davidson_process
2016-10-10 10:13:57 +02:00
f82137ca36
Fixed : Forgot argument in davidson function
2016-10-09 23:25:24 +02:00
4e829fd4b8
Corrected bug
2016-10-09 23:00:14 +02:00
617809538e
Removed prints
2016-10-09 22:56:16 +02:00
126ae40305
Reduced memory
2016-10-09 22:51:40 +02:00
Yann Garniron
b167dcebef
reduced synchronization in davidson_process
2016-10-09 15:03:56 +02:00
de4cf9e3e1
Removed OpenMP in davidson
2016-10-09 00:11:50 +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
c3dd90e199
davidson locally reduces task results
2016-10-08 19:21:53 +02:00
Yann Garniron
e6b528fe03
openMP davidson slave
2016-10-08 00:39:55 +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
Yann Garniron
77015118d7
beta-beta now distributed in davidson
2016-10-07 14:14:26 +02:00
Yann Garniron
dbc7c3cb2c
merged with scemama/master
2016-10-07 13:53:41 +02:00
b75e7dd2c2
Fixed bug of dimensions in davidson
2016-10-07 12:22:43 +02:00
Yann Garniron
1b63438d68
selection_slave does parallel davidson - unstable on fast iterations
2016-10-07 09:57:14 +02:00
f7a2710f5c
Corrected bug in transposed collector
2016-10-07 09:46:59 +02:00
693604d338
Improve parallel davidson
2016-10-07 00:42:03 +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
e7375d1b9a
Increased task sizes
2016-10-06 16:39:34 +02:00
311df93d20
Corrected N_states N_states_diag i parallel davidson
2016-10-06 14:35:43 +02:00
e0e1b22a51
Merge branch 'master' of https://github.com/garniron/quantum_package
...
Conflicts:
src/ZMQ/utils.irp.f
2016-10-06 12:50:21 +02:00
Yann Garniron
e2154fb892
corrected ZMQ bug - removed stack array
2016-10-06 10:54:40 +02:00
Yann Garniron
1afee06817
a davidson task is a range of blocks
2016-10-06 09:54:52 +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
e521ea9beb
Merge branch 'master' of github.com:scemama/quantum_package
2016-10-05 09:09:16 +02:00
Yann Garniron
f46b9ebe87
optimized davidson_process
2016-10-04 15:29:53 +02:00
Yann Garniron
b49085733a
bug with fci_zmq with N_states > 1
2016-10-04 11:30:49 +02:00
Yann Garniron
ebc1707235
forgot to add davidson_slave
2016-10-04 10:05:15 +02:00
d8ac4af89d
removed disconnect messages
2016-10-04 10:02:07 +02:00
Yann Garniron
77f34c67ad
some cleaning
2016-10-04 09:52:41 +02:00
Yann Garniron
eaaf864f28
incorrect nproc in davidson
2016-10-03 14:48:43 +02:00
Yann Garniron
521c37add9
davidson_slave sparse output
2016-10-03 14:02:26 +02:00
Yann Garniron
272482e8fa
miniserver when needed - untested
2016-10-03 10:42:47 +02:00
7ef1cf6e67
Put ao_overlap back into ao_basis
2016-10-02 23:04:20 +02:00
7d320f213f
Accelerated pseudo
2016-10-01 18:04:25 +02:00
ac7ae61016
Removed debug in pseudo
2016-10-01 17:24:08 +02:00
5ada238422
S2 is selected by Davidson
2016-09-30 21:38:01 +02:00
Yann Garniron
c431da3830
hobo_server - unstable
2016-09-30 18:33:46 +02:00
53306453c2
Corrected bugs in CASSD
2016-09-30 16:41:51 +02:00
b21cfe99c8
Merge branch 'master' of github.com:scemama/quantum_package
2016-09-30 15:35:10 +02:00
41e69c56e5
HF_bitmask in cas definition
2016-09-30 15:34:59 +02:00
Yann Garniron
02b48aabce
shared memory davidson
2016-09-30 15:29:06 +02:00
cbdc8f68d7
Corrected diagonalize_CI
2016-09-30 15:12:17 +02:00
7219dda33b
Corrected S2 in davidson
2016-09-29 22:34:53 +02:00
0b769ccf32
EZFIO I/O for 1-e integrals
2016-09-28 20:27:59 +02:00
99bfb591e1
Forgot file
2016-09-27 16:28:27 +02:00
c5501ef1f9
Include S^2 inside davidson
2016-09-27 15:55:38 +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
a30a00bab9
Moved n_states_diag
2016-09-25 23:28:25 +02:00
4d31da34ff
Accelerated davidson
2016-09-25 22:55:07 +02:00
8e47ce1a3c
Gaussian vectors in Davidson
2016-09-25 22:23:36 +02:00
f75ce67a87
FIxed Davidson
2016-09-25 22:14:17 +02:00
dc287d7fe2
Changed N_states
2016-09-24 02:05:54 +02:00
7851bfa8f3
Davidson slow but working
2016-09-23 19:12:15 +02:00
0d8bbad750
LAPACK in davidson
2016-09-23 17:37:15 +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
605e8743f9
Added missing file
2016-09-22 22:16:14 +02:00
1746a14717
Compiles with gfortran
2016-09-22 21:52:25 +02:00
402a16fbd4
moved psi_energy
2016-09-22 16:26:54 +02:00
2d8b3f75f3
Bug
2016-09-22 12:45:27 +02:00
a305140125
Merge branch 'LCPQ-master'
2016-09-22 12:29:26 +02:00
69a60559eb
Bug with gfortran
2016-09-22 12:28:12 +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
fbb1409b35
second order for 1h2p with mono excitations
2016-09-18 19:46:13 +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
89be407d7e
Accelerated s2
2016-09-16 23:00:13 +02:00
a583b54308
Accelerated Davidson for multiple states
2016-09-16 18:57:15 +02:00
77b5e99687
Corrected memory access in MRCC
2016-09-15 22:01:46 +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
243f46cbca
Don't mix same spin symmetry with s2eig
2016-09-13 15:36:36 +02:00
Emmanuel Giner
0ebfef5233
new way works for the 1h2p
2016-09-11 13:13:46 +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
Anthony Scemama
5610a2f2c2
Merge pull request #37 from garniron/fci_integral
...
Fci integral
2016-09-09 19:38:31 +02:00
84f8556d8d
Reverted davidson
2016-09-08 22:42:16 +02:00
21a9b30d2d
Added Zmatrix module
2016-09-08 22:40:58 +02:00
Emmanuel Giner
d5a76190ca
Good Dyall Hamiltonian
2016-09-07 14:49:52 +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
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
807c7b8ce6
Lambda-free MRCC now works
2016-08-05 17:53:20 +02:00
8b530a6db6
Added PT2 to FCI ZMQ
2016-08-04 15:15:14 +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
e2e28fb301
merge with scemama/develop
2016-07-27 16:06:44 +02:00
f1d5782aef
Little optimizations
2016-07-27 14:05:51 +02:00
e681b7c37d
task server with pub socket
2016-07-26 18:29:52 +02:00
91e412c783
Optim pseudos
2016-07-25 21:00:27 +02:00
Yann Garniron
03958d15a4
experimental - reversed past and futur
2016-07-21 15:28:22 +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
Emmanuel Giner
a0d5869054
Modifs of fobo-scf
2016-07-16 16:09:50 +02:00
6a35e89755
Merge branch 'master' of github.com:scemama/quantum_package
2016-07-15 15:31:23 +02:00
6492f613a1
Removed debug
2016-07-15 15:31:16 +02:00
Yann Garniron
6f63767823
in progress - iterations
2016-07-13 18:12:25 +02:00
4c436783ce
Better Davidson parallelization
2016-07-13 01:12:05 +02:00
0c30dc29d3
Corrected norm in MRCC
2016-07-13 01:10:36 +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
4b56ae9a3f
Merge branch 'LCPQ-master'
2016-07-06 11:30:47 +02:00
8e02fe0497
Selection criterion fixed in var_pt2_ratio
2016-07-05 14:03:03 +02:00
025911df0b
Optimized parallelism of AO ints
2016-06-23 12:16:09 +02:00
c707f3fee0
Misplaced deallocate
2016-06-20 17:39:55 +02:00
69f857b690
missing end subroutine
2016-06-20 16:21:13 +02:00
5a4453b74e
Accelerated pot_mo_ints.irp.f
2016-06-17 12:42:59 +02:00
27571fc087
Forgot files
2016-06-16 12:52:39 +02:00
ff391db161
mmap seems OK
2016-06-16 12:47:08 +02:00
7c523340a2
Merge branch 'master' into develop
2016-06-16 00:14:14 +02:00
149c69b161
Bug in diagonalize CI
2016-06-16 00:14:02 +02:00
ac40124ac6
Move mmap.f90
2016-06-15 14:23:19 +02:00
39366f7ec1
mmap works for integrals
2016-06-14 13:59:05 +02:00
Anthony Scemama
1bb1575da2
Merge pull request #167 from scemama/master
...
OpenMP Bug corrected
2016-06-06 23:30:11 +02:00
5502f94503
Allocatable minilist
2016-06-06 15:40:14 +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
61daec6ee6
Removed all libint stuff
2016-06-03 11:12:41 +02:00
3781ca757e
Introduces full_ci_dressed
2016-05-30 00:29:37 +02:00
fbd2b11fc9
Introduce PT2 by generator in ZMQ
2016-05-29 23:24:18 +02:00
e2f4857b83
Fetch i_generator from ZMQ
2016-05-29 22:38:06 +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
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
7b1a5efb88
Corrected SVD 1x1 bug
2016-05-11 21:59:21 +02:00
08e557dac4
Repaired ZMQ
2016-05-10 23:21:38 +02:00
330de7b32f
H with pseudo doesnt segfault
2016-05-10 18:38:54 +02:00
078ee95e12
Bug in ei_handler
2016-05-04 16:14:59 +02:00
d35d555eda
Davidson thresold
2016-05-02 10:31:57 +02:00
Emmanuel Giner
e50cfeee02
Integration for DFT seems to be ok, but need to improve the angular part
2016-04-21 23:59:50 +02:00
68247ee14a
Repaired qp_ao_ints
2016-04-19 20:34:43 +02:00
Emmanuel Giner
83f77b61c8
Two body dm implemented
2016-04-18 20:49:49 +02:00
1013b6f7f7
Replaced PUSH/PULL by REQ/REP
2016-04-18 12:51:50 +02:00
Emmanuel Giner
e432c470a1
begin DFT in qp
2016-04-17 23:30:04 +02:00
Emmanuel Giner
74f465be90
two bod is ok
2016-04-17 22:25:25 +02:00
0a226a83f1
Not working
2016-04-16 22:25:35 +02:00
5da6a5afa1
Merge branch 'master' into develop
2016-04-16 21:18:44 +02:00
Emmanuel Giner
80cf1472ca
added the two body dm alpha beta
2016-04-04 17:28:49 +02:00
4dda44e324
Added swap_mos program
2016-04-04 12:43:50 +02:00
a871bc451b
Merge branch 'master' into develop
2016-04-04 11:03:31 +02:00
Yann Garniron
1469822e94
corrected bug in MRCC
2016-03-31 10:40:39 +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
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
7c01f2c003
moved Molden/aos.irp.f in AO_Basis/aos.irp.f
2016-03-15 01:16:24 +01:00
Emmanuel Giner
f030c4b6fe
Merged with LCPQ
2016-03-14 16:12:25 +01:00
Emmanuel Giner
ac8e530372
FOBO-SCF executable works
2016-03-11 23:27:39 +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
67be38f588
Add .cc
2016-03-07 17:32:33 +01:00
TApplencourt
9f298cf670
Working libint
2016-03-07 17:28:07 +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
TApplencourt
6171d5c204
Transform +/- -> 10
2016-03-01 15:41:41 +01:00
d17af2fdc7
Added clean context termination to ZMQ
2016-02-22 20:17:48 +01:00
d49dcb7d8f
Terminating ZMQ context when parallel calculation is finished
2016-02-22 19:41:41 +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
Emmanuel Giner
8f5ba570ea
Comments of Anthony taken into account
2016-02-18 11:33:26 +01:00
Emmanuel Giner
bc6c26fb73
Add the FOBOCI routines
2016-02-17 17:15:54 +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
92dd252be0
added the All_singles module
2016-02-16 11:14:19 +01:00
Lorenzo Tenti
6d30dabc8b
Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
2016-02-12 12:27:13 +01:00
Thomas Applencourt
3d12ee82da
Merge pull request #137 from TApplencourt/master
...
Corected script qmcpack
2016-02-08 14:43:13 +01:00
TApplencourt
ad21a3b8ce
Solve OpenMP segfault lock init
2016-02-08 09:49:40 +01:00
647d4ad6de
Corrected bug with sperical guess
2016-02-04 23:33:40 +01:00
6e6a8ac82a
Corrected bug in spherical guess MOs
2016-02-04 10:56:39 +01:00
8a566b1e63
Implemented Spherical AOs
2016-01-27 00:19:08 +01:00
8a5585c4be
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
...
Conflicts:
ocaml/qp_create_ezfio_from_xyz.ml
ocaml/qp_edit.ml
tests/bats/qp.bats
2016-01-26 14:43:09 +01:00
fa2187fea0
Corrected again bug for 64th MO
2016-01-26 01:08:07 +01:00
42b0f7ed13
Pseudo is set by ocaml functions
2016-01-25 22:45:23 +01:00
a78852b96a
Corrected bug in Slater rules (64th MO)
2016-01-25 22:17:55 +01:00
ae9599c601
Added qmcpack module
2016-01-19 17:06:57 +01:00
TApplencourt
f8d44cc0c5
Fixing issue
2016-01-14 17:00:46 +01:00
TApplencourt
1969a463fe
Some modif for the interface with qmcpack
2016-01-14 15:18:31 +01:00
06cada2d92
Minor changes in tests
2016-01-06 20:53:40 +01:00
3aaa879d8a
Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
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Conflicts:
ocaml/qp_edit.ml
2016-01-05 01:38:35 +01:00
b72c8a03f6
Improved tests
2016-01-05 01:04:52 +01:00
Yann Garniron
aa6d4c23a5
cleaning
2016-01-03 10:07:03 +01:00
97a966df04
Threshold in MO transformation
2016-01-02 22:04:24 +01:00
1e15ebd70b
Changed default threshold for HF and davidson
2016-01-02 22:02:24 +01:00
Yann Garniron
16135a7248
reduced RAM requirement
2016-01-01 11:47:17 +01:00
Yann Garniron
e207c1d51a
subroutine merdge
2015-12-18 16:19:09 +01:00
Yann Garniron
97bc25183f
bug in idx_microlist
2015-12-18 13:40:03 +01:00
Yann Garniron
3fd6e3c83b
optimized
2015-12-18 12:07:49 +01:00
Yann Garniron
9a515ed0b6
better microlist
2015-12-17 22:06:57 +01:00
Yann Garniron
424682a7a1
apparently working microlist
2015-12-16 16:41:22 +01:00
Yann Garniron
786e2989d1
init microlist
2015-12-16 15:05:57 +01:00
6cd35b90bf
thr
2015-12-11 15:32:05 +01:00
ffaa461afc
Added thresh to constants
2015-12-11 14:52:29 +01:00
13857ccebe
Using normalized atomic basis functions now
2015-12-11 14:32:41 +01:00
204984bdd8
Fixed AO integrals (reliable socket)
2015-12-09 23:20:34 +01:00
9661db8cf8
Updated bitmasks when the number of MOs is < ao_num
2015-12-09 21:21:03 +01:00
53ba951186
Added canonical orthogonalization and accelerated Tasks
2015-12-09 18:53:38 +01:00
6025113cbc
Canonical orthonormalization
2015-12-09 10:18:12 +01:00
fe2531a5dd
Add SVD in natural orbitals
...
Conflicts:
src/Utils/LinearAlgebra.irp.f
2015-12-08 15:44:09 +01:00
b39ae633a4
1.d-4 threshold in orthonormalization
2015-12-08 15:43:36 +01:00
e85a5927a1
Natural orbitals using SVD
2015-12-08 13:24:43 +01:00
cc56ac8d3a
Task Server
2015-12-07 22:05:41 +01:00
989b087f59
Merge lpqsv26:/home/caffarel/quantum_package
2015-12-04 20:08:25 +01:00
caffarel
df6ca0ee05
Downgraded ZeroMQ to 4.0.7
2015-12-04 20:02:35 +01:00
3a4b41257f
Transposed arrays for pseudos
2015-12-02 00:32:04 +01:00
cf12806fc7
Forgot file
2015-12-01 16:45:41 +01:00
94cf7c2b32
AO integrals with ZeroMQ
2015-12-01 16:32:01 +01:00
4f3c07f54e
LinearAlgebra
2015-11-30 20:57:41 +01:00
6d05c72143
Added CAS-SCF module
2015-11-30 19:36:18 +01:00
88c47b1f73
Trap linear dependencies in basis set
2015-11-27 10:30:50 +01:00
7f4634e49b
Isolated SVD routine
2015-11-27 10:15:46 +01:00
61bcd8c103
Eigenvalues are now printed with the correct sign
2015-11-26 15:00:02 +01:00
47ac033293
Removed dead code in pseudopotentials
2015-11-26 14:54:40 +01:00
e8d5738b76
Merge eos:/users/p0510/caffarel/quantum_package
2015-11-25 18:08:40 +01:00
Michel Caffarel
6cad30269f
Guess based on the overlap matrix of AOs to remove linear dependencies
2015-11-25 18:04:05 +01:00
985090e885
Static array sizes in integrals
2015-11-25 10:18:34 +01:00
afbdda0dab
README
2015-11-25 03:05:49 +01:00
1254176e90
Prefetching in map_integrals
2015-11-25 03:02:19 +01:00
bef37a721c
Filter_connected accelerated
2015-11-25 02:01:40 +01:00
d05c851ba6
cleaning
2015-11-25 01:08:31 +01:00
3d7687e3c3
Accelerated diagonal element calculations in PT2
2015-11-24 17:01:09 +01:00
6cf3dcca0b
Extended template for pt2
2015-11-24 11:40:49 +01:00
17b45ba194
Accelerated bitstring_to_list_ab
2015-11-21 00:32:58 +01:00
a3e12f3d33
Accelerated filter_connected_i_H_psi0 for large N_int
2015-11-20 22:43:34 +01:00
5d253ea84b
Accelerated diag_h_mat_elem
2015-11-20 22:11:22 +01:00
007e234997
bitstring_to_list_ab
2015-11-20 19:51:56 +01:00
26d02019ed
Added MP2 wave function
2015-11-20 13:03:15 +01:00