Thomas Applencourt
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885ae02458
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Update sort.irp.f
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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 |
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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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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
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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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TApplencourt
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90418ec728
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Working pseudo
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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
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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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