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 |
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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 |
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|
|
c22289ece5
|
Delay in zmq
|
2017-04-10 16:21:35 +02:00 |
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|
|
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 |
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|
|
93f750d38f
|
Fixed density matrix
|
2017-04-07 18:01:57 +02:00 |
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7c8506386f
|
Same spin OK
|
2017-04-02 16:42:32 +02:00 |
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|
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f5903b960c
|
Debug in davidson
|
2017-04-01 00:14:09 +02:00 |
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d8b5cd06a6
|
Optimized get_spin_single_excitations
|
2017-03-30 15:26:29 +02:00 |
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|
|
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 |
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f8da3159f0
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-03-25 11:57:12 +01:00 |
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|
|
3d21999c7e
|
ZMQ checks
|
2017-03-25 11:57:06 +01:00 |
|
|
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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 |
|
