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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
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2017-02-01 11:29:17 +01:00 |
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edc3cde211
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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
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885ae02458
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Update sort.irp.f
|
2017-01-25 20:06:48 -06:00 |
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Thomas Applencourt
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933efb26f6
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Update sort.irp.f
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2017-01-25 19:58:10 -06:00 |
|
Thomas Applencourt
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44ccc24e72
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Restaure map_module.f90
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2017-01-19 16:29:50 -06:00 |
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Thomas Applencourt
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6185049a20
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Merge branch 'master' into master
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2017-01-19 16:10:32 -06:00 |
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Thomas Applencourt
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6d37f3202d
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Update map_module.f90
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2017-01-19 16:06:54 -06:00 |
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Thomas Applencourt
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06413b9b59
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Update pot_ao_pseudo_ints.irp.f
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2017-01-19 16:05:15 -06:00 |
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9ef173e058
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Amazing new things
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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
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2017-01-13 13:15:51 +01:00 |
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Yann Garniron
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9e11ebdc72
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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
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2017-01-12 16:19:39 +01:00 |
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3979677a82
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MRSC2 no amplitudes
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2017-01-11 15:04:00 +01:00 |
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bbe9024304
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Forgot file
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2016-12-29 22:01:09 +01:00 |
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82772b96c7
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MRCC_selected
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2016-12-29 22:00:41 +01:00 |
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0653c435cd
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Travis
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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
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2016-12-19 13:27:54 +01:00 |
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3e37fcd12b
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Wf analyzis
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2016-12-19 13:27:16 +01:00 |
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bbc6065f25
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Improved parallelism in davidson
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2016-12-15 12:10:43 +01:00 |
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c911db7f8e
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Accelerated u0_h_u0
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2016-12-13 12:40:12 +01:00 |
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683189855a
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De-symmetrized u0_H_u0
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2016-12-13 12:29:48 +01:00 |
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348032f200
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Solved MRPT_Utils problem
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2016-12-12 21:26:01 +01:00 |
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Anthony Scemama
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2b1c8cd5d8
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Merge pull request #46 from LCPQ/master
Merge LCPQ
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2016-12-12 21:24:51 +01:00 |
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c07b0381b7
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Acceleration of Davidson for Nint>1
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2016-12-06 11:31:15 +01:00 |
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cc66ed86db
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Minor changes
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2016-12-03 18:58:07 +01:00 |
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07b48ef2f7
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Updated install scripts
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2016-12-02 12:04:38 +01:00 |
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f9fce87440
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Removed radomization
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2016-11-30 22:49:03 +01:00 |
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3adf8cdcb7
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Accelerated MRSC2
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2016-11-30 21:20:36 +01:00 |
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eb8f1757ab
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Accelerated MRSC2
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2016-11-30 20:57:24 +01:00 |
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e9b7135b83
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Fixed: Bug in Davdison and Davidson_MRCC
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2016-11-30 20:09:50 +01:00 |
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bc1e564f17
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Fixed Travis
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2016-11-30 18:07:14 +01:00 |
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3ac00cc410
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Merge branch 'master' into develop
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2016-11-30 17:05:08 +01:00 |
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d00c312361
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Moved MRPT_Utils
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2016-11-30 17:02:28 +01:00 |
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45183fdd8d
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Fixed mrcc_selected
|
2016-11-29 17:54:10 +01:00 |
|
Emmanuel Giner
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8c6bb03a23
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Fixed the perturbation with psi_ref instead of psi_det
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2016-11-25 23:07:45 +01:00 |
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Emmanuel Giner
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2ef6699aaa
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minor change in loc_exchange_int
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2016-11-25 19:32:12 +01:00 |
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Emmanuel Giner
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ed1c7eb6f4
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minor modifs in printing
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2016-11-25 19:23:09 +01:00 |
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3aa10822b5
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protect itermax
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2016-11-23 22:27:10 +01:00 |
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c2a7d25615
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FCI stops exactly at the required number of determinants
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2016-11-22 12:55:42 +01:00 |
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c11dfed16b
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Improved convergence of multi-state
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2016-11-21 21:42:28 +01:00 |
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ae7e9361b9
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Improved convergence of multi-state
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2016-11-21 21:25:38 +01:00 |
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fe11f2bace
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Improved state following
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2016-11-19 00:39:02 +01:00 |
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9a06b970de
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State following OK
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2016-11-18 22:22:46 +01:00 |
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1446bf9ace
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Cleaned Davidson
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2016-11-18 22:08:08 +01:00 |
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5e3201cea9
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Removed spin contaminants of Davidson
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2016-11-18 15:06:33 +01:00 |
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Thomas Applencourt
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2376fc2f2d
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Create a main for MRPT_Utils
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2016-11-17 10:38:58 -06:00 |
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Emmanuel Giner
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8a91b293bf
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now eigenfunction of S^2
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2016-11-17 17:03:48 +01:00 |
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Thomas Applencourt
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1b5166cecc
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Merge pull request #176 from scemama/master
CAS_SD_ZMQ
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2016-11-16 18:15:01 -06:00 |
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816abadda8
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Bug in random number
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2016-11-16 22:08:43 +01:00 |
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9e88e7f0de
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Put davdison_sze_max in EZFIO
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2016-11-16 13:43:59 +01:00 |
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3c230b42fe
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Introduced davidson_diag_hjj_sjj_mmap
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2016-11-16 10:17:37 +01:00 |
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508670f693
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Corrected bug in multi-state MRCC
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2016-11-15 18:39:44 +01:00 |
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5e1b077576
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CAS_SD_ZMQ works with is_in_wavefunction
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2016-11-14 17:41:30 +01:00 |
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7f89938ff2
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Merge branch 'feature/cassd' into develop
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2016-11-14 15:51:09 +01:00 |
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8ef4332406
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Introduced CASSD ZMQ
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2016-11-14 15:50:28 +01:00 |
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23e5036718
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Better parallelization of Davidson
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2016-11-14 13:33:36 +01:00 |
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b97ca19a8c
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Made MRPT_Utils a core module
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2016-11-11 23:12:48 +01:00 |
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fe54cb2675
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Introduced PT2 energy denomitator provider
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2016-11-11 23:07:58 +01:00 |
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5c56e066fc
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MRCC eigenfunction of S2
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2016-11-09 22:00:44 +01:00 |
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2a2e099bca
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Cleaned MRCC
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2016-11-09 15:50:51 +01:00 |
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TApplencourt
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90418ec728
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Working pseudo
|
2016-11-08 15:29:35 -06:00 |
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9bfe41aa87
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-08 17:04:26 +01:00 |
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6ec786418a
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-08 17:04:12 +01:00 |
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a1a2d88826
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Removed ZMQ parallelization in Davidson
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2016-11-08 16:59:29 +01:00 |
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ee4e3eaa8e
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Fixed make_s2_eigenfunction
|
2016-11-08 12:46:47 +01:00 |
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8649425188
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Fixed make_s2_eigenfunction
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2016-11-08 12:05:07 +01:00 |
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7ac373c1b3
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Fixed make_s2_eigenfunction
|
2016-11-08 11:07:17 +01:00 |
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af2780860e
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Removed s2_eig -> Bug
|
2016-11-04 23:44:14 +01:00 |
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4cd2976678
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Fixed bug in occ_pattern
|
2016-11-04 23:17:38 +01:00 |
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6f075d8c37
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Repaired map_integrals
|
2016-11-04 18:08:20 +01:00 |
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e8e35c8215
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Corrected S2 bug in Davidson of MRCC
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2016-11-04 18:03:32 +01:00 |
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45f75131f6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-04 17:34:07 +01:00 |
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225c1f607e
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Manu changes
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2016-11-04 17:34:05 +01:00 |
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6cea98112e
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Corrected bug with S2 in davidson
|
2016-11-04 17:31:39 +01:00 |
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a5a34a02f1
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Fixed get_ao_bielec_integral
|
2016-11-04 14:45:08 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
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Emmanuel Giner
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d13853691a
|
conflicts minimized for merge
|
2016-11-02 17:39:39 +01:00 |
|
Emmanuel Giner
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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 |
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TApplencourt
|
25b360a409
|
Update documetation...
|
2016-11-01 17:07:55 -05:00 |
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TApplencourt
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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
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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 |
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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 |
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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 |
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7ef1cf6e67
|
Put ao_overlap back into ao_basis
|
2016-10-02 23:04:20 +02:00 |
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7d320f213f
|
Accelerated pseudo
|
2016-10-01 18:04:25 +02:00 |
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ac7ae61016
|
Removed debug in pseudo
|
2016-10-01 17:24:08 +02:00 |
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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 |
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53306453c2
|
Corrected bugs in CASSD
|
2016-09-30 16:41:51 +02:00 |
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b21cfe99c8
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-09-30 15:35:10 +02:00 |
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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 |
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|
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cbdc8f68d7
|
Corrected diagonalize_CI
|
2016-09-30 15:12:17 +02:00 |
|
|
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7219dda33b
|
Corrected S2 in davidson
|
2016-09-29 22:34:53 +02:00 |
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|
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0b769ccf32
|
EZFIO I/O for 1-e integrals
|
2016-09-28 20:27:59 +02:00 |
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|
|
99bfb591e1
|
Forgot file
|
2016-09-27 16:28:27 +02:00 |
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|
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c5501ef1f9
|
Include S^2 inside davidson
|
2016-09-27 15:55:38 +02:00 |
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|
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80805e7abc
|
N_det_generators <= N_det_selectors
|
2016-09-27 09:28:34 +02:00 |
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|
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72bff78dba
|
Normalize in input of Davidson
|
2016-09-26 20:34:16 +02:00 |
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a30a00bab9
|
Moved n_states_diag
|
2016-09-25 23:28:25 +02:00 |
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|
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4d31da34ff
|
Accelerated davidson
|
2016-09-25 22:55:07 +02:00 |
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8e47ce1a3c
|
Gaussian vectors in Davidson
|
2016-09-25 22:23:36 +02:00 |
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f75ce67a87
|
FIxed Davidson
|
2016-09-25 22:14:17 +02:00 |
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dc287d7fe2
|
Changed N_states
|
2016-09-24 02:05:54 +02:00 |
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7851bfa8f3
|
Davidson slow but working
|
2016-09-23 19:12:15 +02:00 |
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|
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0d8bbad750
|
LAPACK in davidson
|
2016-09-23 17:37:15 +02:00 |
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|
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c8a5cf37cd
|
Working on davidson
|
2016-09-23 16:16:48 +02:00 |
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|
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18ff53e063
|
Improved diagonalization
|
2016-09-23 14:23:03 +02:00 |
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|
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9c50e4de2e
|
Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
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|
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0112cf20f3
|
automatic make -C ocaml
|
2016-09-23 09:38:20 +02:00 |
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605e8743f9
|
Added missing file
|
2016-09-22 22:16:14 +02:00 |
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|
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1746a14717
|
Compiles with gfortran
|
2016-09-22 21:52:25 +02:00 |
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|
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402a16fbd4
|
moved psi_energy
|
2016-09-22 16:26:54 +02:00 |
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|
|
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 |
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|
|
81bd99493b
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-09-22 12:19:56 +02:00 |
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|
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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 |
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|
|
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 |
|
