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edc3cde211
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Corrected bug in PT2
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2017-01-31 21:52:31 +01:00 |
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27dd2420dd
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Bugs+fragments
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2017-01-25 16:24:02 +01:00 |
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ffe7eb1fae
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Forgot pt2_stoch.irp.f
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2017-01-16 18:51:01 +01:00 |
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9d754cdaee
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PT2 stoch OK
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2017-01-16 18:19:00 +01:00 |
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2fe656d418
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Cochonneries
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2017-01-16 16:31:49 +01:00 |
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Yann Garniron
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e93cd9cf32
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results given during iteration
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2017-01-16 14:05:24 +01:00 |
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Yann Garniron
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28f1c57697
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removed single selection
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2017-01-12 17:34:42 +01:00 |
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Yann Garniron
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414a798168
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merge with MASTER
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2017-01-12 16:48:34 +01:00 |
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Yann Garniron
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fb1fa1af38
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hard-coded fragmentation of first generators
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2017-01-12 15:09:27 +01:00 |
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Yann Garniron
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6881056eaf
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pt2 slave
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2017-01-05 15:27:05 +01:00 |
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Yann Garniron
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5f21ec66e2
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working
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2017-01-04 14:44:18 +01:00 |
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Yann Garniron
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d1e52144d3
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bias at long runtime
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2017-01-04 13:41:37 +01:00 |
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Yann Garniron
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e1d014aa41
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init
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2017-01-04 10:06:41 +01:00 |
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8cbe460f17
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Introduces PT2max ZMQ
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2016-12-26 17:11:44 +01:00 |
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8348862975
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More applications of H in fci_zmq
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2016-12-12 14:22:52 +01:00 |
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ca9d34864b
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threshold davidson = thres * 100
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2016-12-05 09:28:04 +01:00 |
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d45d53be71
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Trying Multi-state
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2016-12-01 16:28:56 +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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520bb45be8
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Accelerated selection
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2016-11-22 13:03:23 +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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ba04ee0170
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Added selection_cassd_slave
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2016-11-16 14:52:12 +01:00 |
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4ab7c939e9
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Better load balancing in fci and cassd
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2016-11-16 14:00:51 +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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fe54cb2675
|
Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
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b0497c6594
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Updated FCI for S2 eig
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2016-11-10 14:42:41 +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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a5a34a02f1
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Fixed get_ao_bielec_integral
|
2016-11-04 14:45:08 +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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cde6fd07e3
|
merged
|
2016-10-10 16:03:56 +02:00 |
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a10c1f144b
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Allow fci_zmq to select 0 determinants for PT2
|
2016-10-07 12:27:30 +02:00 |
|
Yann Garniron
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7cc21bc38d
|
need to touch dav_size before filling dav_det for ifort
|
2016-10-05 11:27:35 +02:00 |
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72bff78dba
|
Normalize in input of Davidson
|
2016-09-26 20:34:16 +02:00 |
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f75ce67a87
|
FIxed Davidson
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2016-09-25 22:14:17 +02:00 |
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c8a5cf37cd
|
Working on davidson
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2016-09-23 16:16:48 +02:00 |
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15157fa0c9
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2016-09-09 19:38:45 +02:00 |
|
Anthony Scemama
|
5610a2f2c2
|
Merge pull request #37 from garniron/fci_integral
Fci integral
|
2016-09-09 19:38:31 +02:00 |
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5e7d914f4d
|
Added -q to qp_set_frozen_core
|
2016-09-09 19:31:30 +02:00 |
|
Yann Garniron
|
90b84581b0
|
enforced electron pair ban
|
2016-09-08 15:22:09 +02:00 |
|
Yann Garniron
|
2b35d4b863
|
working debug version
|
2016-09-08 10:12:28 +02:00 |
|
Yann Garniron
|
db3c8bb87b
|
init - not working
|
2016-09-01 14:43:13 +02:00 |
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8b530a6db6
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Added PT2 to FCI ZMQ
|
2016-08-04 15:15:14 +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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eb15a392be
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No more davidson on clients
|
2016-08-01 23:08:22 +02:00 |
|
Yann Garniron
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8da0509c5e
|
Massively parallel selection
|
2016-08-01 16:05:40 +02:00 |
|
Yann Garniron
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09cd6ddd26
|
unresolved conflict
|
2016-07-27 16:10:02 +02:00 |
|
Yann Garniron
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e2e28fb301
|
merge with scemama/develop
|
2016-07-27 16:06:44 +02:00 |
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Yann Garniron
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a117ac1a6b
|
ready for integral driven version - dirty copypastas
|
2016-07-25 14:10:28 +02:00 |
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Yann Garniron
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03958d15a4
|
experimental - reversed past and futur
|
2016-07-21 15:28:22 +02:00 |
|
Yann Garniron
|
8f30f0d4e0
|
pt2
|
2016-07-21 13:24:25 +02:00 |
|
Yann Garniron
|
bf1248eb86
|
working - no pt2
|
2016-07-19 15:00:20 +02:00 |
|
