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89be407d7e
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Accelerated s2
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2016-09-16 23:00:13 +02:00 |
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a583b54308
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Accelerated Davidson for multiple states
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2016-09-16 18:57:15 +02:00 |
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77b5e99687
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Corrected memory access in MRCC
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2016-09-15 22:01:46 +02:00 |
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Emmanuel Giner
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c2e04c647c
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Interaction with Dyall Hamiltonian for the third order
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2016-09-15 21:21:41 +02:00 |
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Emmanuel Giner
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8a94e0e972
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working on second order corrections with multi parentage
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2016-09-15 18:34:07 +02:00 |
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9ddb60fd2e
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Removed diagonalize_s2
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2016-09-15 16:11:34 +02:00 |
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76f4087227
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Print S2 in MRCC
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2016-09-15 14:31:34 +02:00 |
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243f46cbca
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Don't mix same spin symmetry with s2eig
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2016-09-13 15:36:36 +02:00 |
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df72e480ca
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MRCC convergence
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2016-09-13 09:37:58 +02:00 |
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3ef5c490ef
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Merge branch 'develop'
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2016-09-11 22:46:16 +02:00 |
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c7d339bb10
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PT2 OK
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2016-09-11 22:45:40 +02:00 |
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fac640e39c
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Patched apply_hole for temporary recompilation
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2016-09-11 22:42:05 +02:00 |
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Emmanuel Giner
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0ebfef5233
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new way works for the 1h2p
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2016-09-11 13:13:46 +02:00 |
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Emmanuel Giner
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8ad7a5c82f
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merging with new way
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2016-09-10 17:00:34 +02:00 |
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Emmanuel Giner
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156cbbdb27
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New way pt2 is ok for 2h1p
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2016-09-10 16:51:09 +02:00 |
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Emmanuel Giner
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9a152ca037
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Beginning new way for computing pt2
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2016-09-10 12:32:33 +02:00 |
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2094dbaef4
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block config/ifort.cfg
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2016-09-09 19:41:17 +02:00 |
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e777381985
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config/ifort.cfg
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2016-09-09 19:39:28 +02:00 |
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15157fa0c9
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2016-09-09 19:38:45 +02:00 |
|
Anthony Scemama
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5610a2f2c2
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Merge pull request #37 from garniron/fci_integral
Fci integral
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2016-09-09 19:38:31 +02:00 |
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5e7d914f4d
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Added -q to qp_set_frozen_core
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2016-09-09 19:31:30 +02:00 |
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c510c04581
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Bug in verification of Zmatrix corrected
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2016-09-09 00:03:04 +02:00 |
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84f8556d8d
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Reverted davidson
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2016-09-08 22:42:16 +02:00 |
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21a9b30d2d
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Added Zmatrix module
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2016-09-08 22:40:58 +02:00 |
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Yann Garniron
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e78f316936
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changed phasemask representation
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2016-09-08 17:34:56 +02:00 |
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Emmanuel Giner
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9121d1a604
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corrected bugs in fock for MRPT
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2016-09-08 15:48:52 +02:00 |
|
Yann Garniron
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90b84581b0
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enforced electron pair ban
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2016-09-08 15:22:09 +02:00 |
|
Emmanuel Giner
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a6dced35ac
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strange things in MRPT
|
2016-09-08 12:28:02 +02:00 |
|
Yann Garniron
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741b5deaba
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removed debug checks
|
2016-09-08 12:27:37 +02:00 |
|
Yann Garniron
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2b35d4b863
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working debug version
|
2016-09-08 10:12:28 +02:00 |
|
Emmanuel Giner
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d5a76190ca
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Good Dyall Hamiltonian
|
2016-09-07 14:49:52 +02:00 |
|
Yann Garniron
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418c096af7
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Full_CI was missing from Full_CI_ZMQ children modules
|
2016-09-06 09:19:54 +02:00 |
|
Yann Garniron
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497a6a0f29
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removed prints
|
2016-09-05 17:18:01 +02:00 |
|
Yann Garniron
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18084047e4
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compiles - does not work
|
2016-09-05 17:16:09 +02:00 |
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Emmanuel Giner
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dbf894a99a
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mrpt new with multi state version
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2016-09-01 17:43:33 +02:00 |
|
Yann Garniron
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db3c8bb87b
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init - not working
|
2016-09-01 14:43:13 +02:00 |
|
Emmanuel Giner
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6ebeae0a10
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MRPT2 new with separated classes
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2016-08-30 18:10:44 +02:00 |
|
Emmanuel Giner
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8aebbd02cc
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New PT2 with dressed matrix is working on H2
|
2016-08-30 14:10:52 +02:00 |
|
Emmanuel Giner
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3f11982d10
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minor bug fixed in new mrpt2
|
2016-08-26 20:06:43 +02:00 |
|
Emmanuel Giner
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35e4e5fde3
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forgot the pt2_new.irp.f
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2016-08-26 18:01:41 +02:00 |
|
Emmanuel Giner
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0075d01bd9
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New perturbation theory is working
|
2016-08-26 18:00:49 +02:00 |
|
Emmanuel Giner
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78254c68c9
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Formally finished to code the MRPT_Utils
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2016-08-24 16:43:01 +02:00 |
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732fa657f0
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pseudo
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2016-08-05 23:51:24 +02:00 |
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0119fd9396
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Multi-state
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2016-08-05 23:42:54 +02:00 |
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807c7b8ce6
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Lambda-free MRCC now works
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2016-08-05 17:53:20 +02:00 |
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d89b82045c
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Added S^2 to MRCC
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2016-08-04 15:17:01 +02:00 |
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8b530a6db6
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Added PT2 to FCI ZMQ
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2016-08-04 15:15:14 +02:00 |
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garniron
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8fdea430a9
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Merge pull request #17 from scemama/develop
Develop
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2016-08-03 08:28:37 +02:00 |
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c30ceed47d
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2016-08-03 00:19:37 +02:00 |
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ff2dcf069e
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Multiple generators per task
|
2016-08-03 00:18:53 +02:00 |
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