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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
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2016-11-29 17:54:10 +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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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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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
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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
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2016-11-08 11:07:17 +01:00 |
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af2780860e
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Removed s2_eig -> Bug
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2016-11-04 23:44:14 +01:00 |
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4cd2976678
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Fixed bug in occ_pattern
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2016-11-04 23:17:38 +01:00 |
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6f075d8c37
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Repaired map_integrals
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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
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2016-11-04 17:31:39 +01:00 |
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a5a34a02f1
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Fixed get_ao_bielec_integral
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2016-11-04 14:45:08 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
|
Emmanuel Giner
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d13853691a
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conflicts minimized for merge
|
2016-11-02 17:39:39 +01:00 |
|
Emmanuel Giner
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124d918021
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forgotten files
|
2016-11-02 16:01:01 +01:00 |
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1a6caf66b5
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Corrected print bug for excited states:
|
2016-11-02 12:12:36 +01:00 |
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TApplencourt
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25b360a409
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Update documetation...
|
2016-11-01 17:07:55 -05:00 |
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203876a0d6
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Removed useless unbind
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2016-10-31 19:44:30 +01:00 |
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3946c710fe
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Accelerated mono-excitations (mipi miip)
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2016-10-28 22:37:05 +02:00 |
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156a3f551b
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Accelerated integral access
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2016-10-28 22:06:25 +02:00 |
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08ac74cc2d
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Fixed binding bug
|
2016-10-28 18:18:46 +02:00 |
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afc4111e24
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Fixed "Unable to bind socket"
|
2016-10-28 17:40:36 +02:00 |
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8802d98849
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wrong dimensions in s2_out
|
2016-10-27 13:49:29 +02:00 |
|
Yann Garniron
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5b5e45e1ca
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Ndet sized arrays on stack in slater_rules
|
2016-10-26 14:56:37 +02:00 |
|
Yann Garniron
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6df982f2d0
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wrongly dimensioned s2_out in davidson_diag_hs2
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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
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2016-10-18 23:49:31 +02:00 |
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1185d70be7
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Removed all ipc between Fortran and OCaml
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2016-10-18 23:45:44 +02:00 |
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32f9b1a773
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Merge branch 'master' of github.com:scemama/quantum_package
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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
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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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