Emmanuel Giner
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a72b890b92
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debugging FOBOCI
|
2017-03-16 21:21:27 +01:00 |
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b4d6779d8c
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Super fast density matrix
|
2017-03-13 12:38:22 +01:00 |
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7cb17e0a48
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Super fast density matrix
|
2017-03-13 12:27:13 +01:00 |
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7c8201a950
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Added DDCI
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2017-03-11 11:15:01 +01:00 |
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0aadde30a0
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OMP atomic
|
2017-03-06 18:55:53 +01:00 |
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b4395468a1
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Optims davidson
|
2017-03-06 18:29:39 +01:00 |
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8da52b8f59
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Fixed communications
|
2017-03-03 22:20:57 +01:00 |
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317ca2fbaa
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Fixed Distributed Davidson of a bitch
|
2017-03-03 12:15:49 +01:00 |
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feb9752ecb
|
Accelerated distributed Davidson
|
2017-03-01 01:19:17 +01:00 |
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9afc82c878
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Less pressure on qp_run when ading tasks
|
2017-02-28 22:43:59 +01:00 |
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ff05b13259
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Update tasks
|
2017-02-28 14:46:32 +01:00 |
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0dea2e88c5
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Removed triangle
|
2017-02-28 13:28:36 +01:00 |
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cc53cff932
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Print nb occ patterns
|
2017-02-27 21:44:28 +01:00 |
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c9fe212503
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-02-27 12:31:52 +01:00 |
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8b1d083de9
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Memory in Davidson
|
2017-02-27 12:31:41 +01:00 |
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c390ee3266
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Format in print
|
2017-02-13 00:04:03 +01:00 |
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9354d7f5f1
|
Fixed many bugs
|
2017-02-10 03:24:12 +01:00 |
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92d7bbd57e
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Fixed PT2 stoch: fragments broken
|
2017-02-10 00:50:37 +01:00 |
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67f8fc8e3e
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Parallelized make_s2_eigenfunction
|
2017-02-09 20:32:00 +01:00 |
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3b935080b4
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Dummy read in integrals when restart
|
2017-02-08 20:58:18 +01:00 |
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9a7db910d9
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Fixed distributed Davidson
|
2017-02-08 20:54:15 +01:00 |
|
Emmanuel Giner
|
4e0c71df10
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density based mrpt2
|
2017-02-06 21:28:01 +01:00 |
|
Emmanuel Giner
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de209b3fa8
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pouet
|
2017-02-03 11:51:22 +01:00 |
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ca6672c250
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Removed PUSH/PULL
|
2017-02-01 21:46:20 +01:00 |
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848fda1836
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Fixed n_core
|
2017-02-01 14:15:18 +01:00 |
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f56246b456
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-02-01 11:29:38 +01:00 |
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aac30f9b66
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Removed PUSH/PULL
|
2017-02-01 11:29:17 +01:00 |
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edc3cde211
|
Corrected bug in PT2
|
2017-01-31 21:52:31 +01:00 |
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cdd59910ff
|
Corrected for use with new irpf90
|
2017-01-31 21:48:47 +01:00 |
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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
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933efb26f6
|
Update sort.irp.f
|
2017-01-25 19:58:10 -06:00 |
|
Thomas Applencourt
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44ccc24e72
|
Restaure map_module.f90
|
2017-01-19 16:29:50 -06:00 |
|
Thomas Applencourt
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6185049a20
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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
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06413b9b59
|
Update pot_ao_pseudo_ints.irp.f
|
2017-01-19 16:05:15 -06:00 |
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9ef173e058
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Amazing new things
|
2017-01-18 16:06:23 +01:00 |
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89154c665a
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Merge branch 'garniron-master' into develop
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2017-01-13 13:20:26 +01:00 |
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4b6d2f0d03
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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 |
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3979677a82
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MRSC2 no amplitudes
|
2017-01-11 15:04:00 +01:00 |
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bbe9024304
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Forgot file
|
2016-12-29 22:01:09 +01:00 |
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82772b96c7
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MRCC_selected
|
2016-12-29 22:00:41 +01:00 |
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0653c435cd
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Travis
|
2016-12-19 14:24:43 +01:00 |
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f7943d74f7
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Merge branch 'master' of github.com:scemama/quantum_package
|
2016-12-19 13:27:54 +01:00 |
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3e37fcd12b
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Wf analyzis
|
2016-12-19 13:27:16 +01:00 |
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bbc6065f25
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Improved parallelism in davidson
|
2016-12-15 12:10:43 +01:00 |
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c911db7f8e
|
Accelerated u0_h_u0
|
2016-12-13 12:40:12 +01:00 |
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683189855a
|
De-symmetrized u0_H_u0
|
2016-12-13 12:29:48 +01:00 |
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348032f200
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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 |
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c07b0381b7
|
Acceleration of Davidson for Nint>1
|
2016-12-06 11:31:15 +01:00 |
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cc66ed86db
|
Minor changes
|
2016-12-03 18:58:07 +01:00 |
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07b48ef2f7
|
Updated install scripts
|
2016-12-02 12:04:38 +01:00 |
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f9fce87440
|
Removed radomization
|
2016-11-30 22:49:03 +01:00 |
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3adf8cdcb7
|
Accelerated MRSC2
|
2016-11-30 21:20:36 +01:00 |
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eb8f1757ab
|
Accelerated MRSC2
|
2016-11-30 20:57:24 +01:00 |
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e9b7135b83
|
Fixed: Bug in Davdison and Davidson_MRCC
|
2016-11-30 20:09:50 +01:00 |
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bc1e564f17
|
Fixed Travis
|
2016-11-30 18:07:14 +01:00 |
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3ac00cc410
|
Merge branch 'master' into develop
|
2016-11-30 17:05:08 +01:00 |
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d00c312361
|
Moved MRPT_Utils
|
2016-11-30 17:02:28 +01:00 |
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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 |
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3aa10822b5
|
protect itermax
|
2016-11-23 22:27:10 +01:00 |
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c2a7d25615
|
FCI stops exactly at the required number of determinants
|
2016-11-22 12:55:42 +01:00 |
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c11dfed16b
|
Improved convergence of multi-state
|
2016-11-21 21:42:28 +01:00 |
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ae7e9361b9
|
Improved convergence of multi-state
|
2016-11-21 21:25:38 +01:00 |
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fe11f2bace
|
Improved state following
|
2016-11-19 00:39:02 +01:00 |
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9a06b970de
|
State following OK
|
2016-11-18 22:22:46 +01:00 |
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1446bf9ace
|
Cleaned Davidson
|
2016-11-18 22:08:08 +01:00 |
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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 |
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816abadda8
|
Bug in random number
|
2016-11-16 22:08:43 +01:00 |
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9e88e7f0de
|
Put davdison_sze_max in EZFIO
|
2016-11-16 13:43:59 +01:00 |
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3c230b42fe
|
Introduced davidson_diag_hjj_sjj_mmap
|
2016-11-16 10:17:37 +01:00 |
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508670f693
|
Corrected bug in multi-state MRCC
|
2016-11-15 18:39:44 +01:00 |
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5e1b077576
|
CAS_SD_ZMQ works with is_in_wavefunction
|
2016-11-14 17:41:30 +01:00 |
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7f89938ff2
|
Merge branch 'feature/cassd' into develop
|
2016-11-14 15:51:09 +01:00 |
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8ef4332406
|
Introduced CASSD ZMQ
|
2016-11-14 15:50:28 +01:00 |
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23e5036718
|
Better parallelization of Davidson
|
2016-11-14 13:33:36 +01:00 |
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b97ca19a8c
|
Made MRPT_Utils a core module
|
2016-11-11 23:12:48 +01:00 |
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fe54cb2675
|
Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
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5c56e066fc
|
MRCC eigenfunction of S2
|
2016-11-09 22:00:44 +01:00 |
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2a2e099bca
|
Cleaned MRCC
|
2016-11-09 15:50:51 +01:00 |
|
TApplencourt
|
90418ec728
|
Working pseudo
|
2016-11-08 15:29:35 -06:00 |
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9bfe41aa87
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-08 17:04:26 +01:00 |
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6ec786418a
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-08 17:04:12 +01:00 |
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a1a2d88826
|
Removed ZMQ parallelization in Davidson
|
2016-11-08 16:59:29 +01:00 |
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ee4e3eaa8e
|
Fixed make_s2_eigenfunction
|
2016-11-08 12:46:47 +01:00 |
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8649425188
|
Fixed make_s2_eigenfunction
|
2016-11-08 12:05:07 +01:00 |
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7ac373c1b3
|
Fixed make_s2_eigenfunction
|
2016-11-08 11:07:17 +01:00 |
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af2780860e
|
Removed s2_eig -> Bug
|
2016-11-04 23:44:14 +01:00 |
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4cd2976678
|
Fixed bug in occ_pattern
|
2016-11-04 23:17:38 +01:00 |
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6f075d8c37
|
Repaired map_integrals
|
2016-11-04 18:08:20 +01:00 |
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e8e35c8215
|
Corrected S2 bug in Davidson of MRCC
|
2016-11-04 18:03:32 +01:00 |
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45f75131f6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-04 17:34:07 +01:00 |
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225c1f607e
|
Manu changes
|
2016-11-04 17:34:05 +01:00 |
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6cea98112e
|
Corrected bug with S2 in davidson
|
2016-11-04 17:31:39 +01:00 |
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a5a34a02f1
|
Fixed get_ao_bielec_integral
|
2016-11-04 14:45:08 +01:00 |
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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 |
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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 |
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203876a0d6
|
Removed useless unbind
|
2016-10-31 19:44:30 +01:00 |
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3946c710fe
|
Accelerated mono-excitations (mipi miip)
|
2016-10-28 22:37:05 +02:00 |
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|
156a3f551b
|
Accelerated integral access
|
2016-10-28 22:06:25 +02:00 |
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|
|
08ac74cc2d
|
Fixed binding bug
|
2016-10-28 18:18:46 +02:00 |
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|
afc4111e24
|
Fixed "Unable to bind socket"
|
2016-10-28 17:40:36 +02:00 |
|
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|
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 |
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4b525172bc
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 23:49:31 +02:00 |
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1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
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32f9b1a773
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 22:50:43 +02:00 |
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4119577ae8
|
Minor changes
|
2016-10-18 22:20:46 +02:00 |
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1fe1750f90
|
Removed residual in Davdison
|
2016-10-18 21:36:45 +02:00 |
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973065319c
|
Introduced QR in Davidson
|
2016-10-18 19:29:50 +02:00 |
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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 |
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5f83602578
|
Introduced IPC for qp_run and sub sockets
|
2016-10-12 12:09:33 +02:00 |
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e356e97e16
|
Introduced qp_run -slave
|
2016-10-12 11:26:21 +02:00 |
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c3a6b5ba6b
|
Avoid extra calculation of S2
|
2016-10-11 23:42:05 +02:00 |
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7fcb4008de
|
Improved parallel davidson
|
2016-10-11 22:45:40 +02:00 |
|
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|
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 |
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6e897584e9
|
Bug in integrals
|
2016-10-10 17:08:53 +02:00 |
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764a46230f
|
Merge
|
2016-10-10 17:02:26 +02:00 |
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3050eedc1f
|
Comments
|
2016-10-10 16:38:06 +02:00 |
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cde6fd07e3
|
merged
|
2016-10-10 16:03:56 +02:00 |
|
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|
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 |
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f82137ca36
|
Fixed : Forgot argument in davidson function
|
2016-10-09 23:25:24 +02:00 |
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4e829fd4b8
|
Corrected bug
|
2016-10-09 23:00:14 +02:00 |
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617809538e
|
Removed prints
|
2016-10-09 22:56:16 +02:00 |
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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 |
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de4cf9e3e1
|
Removed OpenMP in davidson
|
2016-10-09 00:11:50 +02:00 |
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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 |
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fc90d61d5e
|
Fixed H_u_0_nstates N_st /= N_states_diag
|
2016-10-07 19:51:08 +02:00 |
|
|
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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 |
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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 |
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f7a2710f5c
|
Corrected bug in transposed collector
|
2016-10-07 09:46:59 +02:00 |
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693604d338
|
Improve parallel davidson
|
2016-10-07 00:42:03 +02:00 |
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|
1de02c46e6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-06 17:39:23 +02:00 |
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8c8a571399
|
Corrected bug in pseudo
|
2016-10-06 17:39:15 +02:00 |
|
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|
e7375d1b9a
|
Increased task sizes
|
2016-10-06 16:39:34 +02:00 |
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311df93d20
|
Corrected N_states N_states_diag i parallel davidson
|
2016-10-06 14:35:43 +02:00 |
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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 |
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|
|
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 |
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|
d17af2fdc7
|
Added clean context termination to ZMQ
|
2016-02-22 20:17:48 +01:00 |
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d49dcb7d8f
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Terminating ZMQ context when parallel calculation is finished
|
2016-02-22 19:41:41 +01:00 |
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9cb9139537
|
Remove dead code
|
2016-02-19 15:07:38 +01:00 |
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20a857c446
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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 |
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647d4ad6de
|
Corrected bug with sperical guess
|
2016-02-04 23:33:40 +01:00 |
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6e6a8ac82a
|
Corrected bug in spherical guess MOs
|
2016-02-04 10:56:39 +01:00 |
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8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
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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 |
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fa2187fea0
|
Corrected again bug for 64th MO
|
2016-01-26 01:08:07 +01:00 |
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42b0f7ed13
|
Pseudo is set by ocaml functions
|
2016-01-25 22:45:23 +01:00 |
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a78852b96a
|
Corrected bug in Slater rules (64th MO)
|
2016-01-25 22:17:55 +01:00 |
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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 |
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06cada2d92
|
Minor changes in tests
|
2016-01-06 20:53:40 +01:00 |
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3aaa879d8a
|
Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
|
2016-01-05 01:38:35 +01:00 |
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|
|
b72c8a03f6
|
Improved tests
|
2016-01-05 01:04:52 +01:00 |
|
Yann Garniron
|
aa6d4c23a5
|
cleaning
|
2016-01-03 10:07:03 +01:00 |
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|
|
97a966df04
|
Threshold in MO transformation
|
2016-01-02 22:04:24 +01:00 |
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|
|
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 |
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|
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6cd35b90bf
|
thr
|
2015-12-11 15:32:05 +01:00 |
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ffaa461afc
|
Added thresh to constants
|
2015-12-11 14:52:29 +01:00 |
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13857ccebe
|
Using normalized atomic basis functions now
|
2015-12-11 14:32:41 +01:00 |
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|
|
204984bdd8
|
Fixed AO integrals (reliable socket)
|
2015-12-09 23:20:34 +01:00 |
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9661db8cf8
|
Updated bitmasks when the number of MOs is < ao_num
|
2015-12-09 21:21:03 +01:00 |
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53ba951186
|
Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
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6025113cbc
|
Canonical orthonormalization
|
2015-12-09 10:18:12 +01:00 |
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|
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fe2531a5dd
|
Add SVD in natural orbitals
Conflicts:
src/Utils/LinearAlgebra.irp.f
|
2015-12-08 15:44:09 +01:00 |
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|
|
b39ae633a4
|
1.d-4 threshold in orthonormalization
|
2015-12-08 15:43:36 +01:00 |
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e85a5927a1
|
Natural orbitals using SVD
|
2015-12-08 13:24:43 +01:00 |
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cc56ac8d3a
|
Task Server
|
2015-12-07 22:05:41 +01:00 |
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|
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 |
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|
3a4b41257f
|
Transposed arrays for pseudos
|
2015-12-02 00:32:04 +01:00 |
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|
cf12806fc7
|
Forgot file
|
2015-12-01 16:45:41 +01:00 |
|
|
|
94cf7c2b32
|
AO integrals with ZeroMQ
|
2015-12-01 16:32:01 +01:00 |
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|
4f3c07f54e
|
LinearAlgebra
|
2015-11-30 20:57:41 +01:00 |
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|
6d05c72143
|
Added CAS-SCF module
|
2015-11-30 19:36:18 +01:00 |
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88c47b1f73
|
Trap linear dependencies in basis set
|
2015-11-27 10:30:50 +01:00 |
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|
|
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 |
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|
|
afbdda0dab
|
README
|
2015-11-25 03:05:49 +01:00 |
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|
|
1254176e90
|
Prefetching in map_integrals
|
2015-11-25 03:02:19 +01:00 |
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|
|
bef37a721c
|
Filter_connected accelerated
|
2015-11-25 02:01:40 +01:00 |
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|
|
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 |
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|
|
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 |
|
|
|
ecbaf5bd39
|
Changed i_H_psi to i_H_psi_minilist when minilist is used
|
2015-11-20 09:26:45 +01:00 |
|
|
|
9b03a9d2c7
|
Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
config/gfortran.cfg
|
2015-11-20 01:11:19 +01:00 |
|
Yann Garniron
|
806d7be98b
|
added is_connected_to
|
2015-11-19 21:20:43 +01:00 |
|
Yann Garniron
|
8a67f8e7d9
|
added create_minilist_find_previous
|
2015-11-19 20:57:44 +01:00 |
|
Yann Garniron
|
cd4511e29b
|
removed rogue line of code
|
2015-11-19 17:29:22 +01:00 |
|
Yann Garniron
|
54ec552c14
|
simple untested minilist for all perturbations
|
2015-11-19 17:18:08 +01:00 |
|
Yann Garniron
|
132c74e60b
|
minilist simple pour epstein 2x2
|
2015-11-19 15:06:56 +01:00 |
|
|
|
40cf14a5e5
|
Memory bug also in S2
|
2015-11-18 00:29:52 +01:00 |
|
|
|
90c24d9dac
|
Memory bug also in S2
|
2015-11-18 00:28:58 +01:00 |
|
|
|
029547820a
|
Allocatable array instead of automatic array in Davidson
|
2015-11-18 00:18:18 +01:00 |
|
|
|
74bb562f40
|
Memory bug in Davidson corrected
|
2015-11-17 23:57:55 +01:00 |
|
|
|
d56c9dcb0f
|
Option to add automatically dummy basis functions
|
2015-11-17 22:25:26 +01:00 |
|
|
|
635ff3dc02
|
Print correctly % in pseudo
|
2015-11-17 12:20:50 +01:00 |
|
|
|
8af721f452
|
Acelerated pseudo integrals
|
2015-11-17 12:13:33 +01:00 |
|
|
|
4679023df9
|
Added Davidson threshold in EZFIO
|
2015-11-17 00:16:15 +01:00 |
|
|
|
b3d0c06209
|
Added integrals access benchmark
|
2015-11-17 00:16:00 +01:00 |
|
|
|
62a8253244
|
Introduced Schwartz screening in map_get
|
2015-11-16 22:08:36 +01:00 |
|
|
|
1e336aeca1
|
Added Schwartz in AOs
|
2015-11-16 20:13:06 +01:00 |
|
|
|
6a640567e8
|
Davidson optimization
|
2015-11-13 17:36:29 +01:00 |
|
|
|
b7e20b3493
|
Corrected mysterious openmp bug
|
2015-11-13 13:38:42 +01:00 |
|
|
|
66e1ef316d
|
Barrier is not implicit after OMP_SINGLE
|
2015-11-13 13:22:25 +01:00 |
|
|
|
e033596481
|
Corrected Hartree-Fock MOs when not converged
|
2015-11-13 10:51:03 +01:00 |
|
|
|
bc0d6624ac
|
If associated
|
2015-11-12 01:12:24 +01:00 |
|
|
|
1e15823494
|
Added guess_lowest_state
|
2015-11-12 01:08:04 +01:00 |
|
garniron
|
150b0f3a13
|
Merge pull request #2 from LCPQ/master
merge with LCPQ
|
2015-11-09 10:49:43 +01:00 |
|
Yann Garniron
|
8f7487dee5
|
updated H_u_0 to match the method used in H_u_0_mrcc
|
2015-11-09 10:16:13 +01:00 |
|
|
|
60a13efccd
|
Shells in README
|
2015-11-08 21:37:50 +01:00 |
|
|
|
696dcafed8
|
Update readme
|
2015-11-08 21:02:55 +01:00 |
|
|
|
ca780fa6bd
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/.gitignore
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-11-07 01:38:20 +01:00 |
|
|
|
2d3ba8003b
|
Accelerated CIPSI reducing buffers in generate_h_apply
|
2015-11-07 01:21:54 +01:00 |
|
Yann Garniron
|
238a5d6dd6
|
removed some unused functions
|
2015-11-04 16:24:12 +01:00 |
|
Yann Garniron
|
c3bbbd60de
|
corrected bug in H_u_0_mrcc and get_s2_u0
|
2015-11-04 11:37:13 +01:00 |
|
Yann Garniron
|
4eed037ecf
|
corrected parallelism bug
|
2015-11-02 20:56:02 +01:00 |
|
Yann Garniron
|
67836776e1
|
optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out
|
2015-11-01 08:57:01 +01:00 |
|
Yann Garniron
|
3eec2f5683
|
det_connections removed - some useless functions commented out
|
2015-10-31 18:42:46 +01:00 |
|
Yann Garniron
|
1064e7470b
|
no more connected_to_ref in mrcc_dress + cleaning
|
2015-10-29 11:40:11 +01:00 |
|
Yann Garniron
|
48c91aeda7
|
Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
plugins/MRCC_Utils/README.rst
plugins/MRCC_Utils/mrcc_dress.irp.f
src/Determinants/README.rst
src/Determinants/davidson.irp.f
|
2015-10-26 08:31:44 +01:00 |
|
Yann Garniron
|
cad30f56f9
|
connected_to_ref
|
2015-10-25 21:23:12 +01:00 |
|
Yann Garniron
|
d1c1ae8cb4
|
connected_to_ref
|
2015-10-23 17:10:04 +02:00 |
|
Yann Garniron
|
0232df92af
|
Merging and update doc
|
2015-10-23 10:00:24 +02:00 |
|
Yann Garniron
|
acaa0c7636
|
Merging
|
2015-10-23 09:51:43 +02:00 |
|
Yann Garniron
|
47cc54f668
|
filter_connected_davidson sans proxy
|
2015-10-22 11:24:04 +02:00 |
|
Yann Garniron
|
9186be8c56
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-22 11:10:20 +02:00 |
|
Yann Garniron
|
b6000270ca
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-21 15:50:15 +02:00 |
|
|
|
5470e05913
|
Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
|
|
|
adbfd7c90e
|
bit_kind
|
2015-10-17 16:19:50 +02:00 |
|
|
|
e01ac55470
|
Bug in pseudo
|
2015-10-17 15:01:15 +02:00 |
|
|
|
5409607372
|
Accelerated pseudopotentials
|
2015-10-17 02:19:36 +02:00 |
|
|
|
1363b436e3
|
Accelerated pseudopotentials
|
2015-10-16 14:33:57 +02:00 |
|
|
|
e28de8a15e
|
Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/README.rst
plugins/MRCC_Utils/README.rst
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-10-16 13:55:32 +02:00 |
|
Yann Garniron
|
bbbc72341a
|
minilist primitive/tri par alpha en cours
|
2015-10-16 13:06:19 +02:00 |
|
|
|
57b9f1d0c2
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2015-10-13 09:27:14 +02:00 |
|
