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60164de0c0
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Accelerated selection
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2017-03-30 01:13:27 +02:00 |
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1ae57b97f8
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Temporary fix for parallel davdison
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2017-03-25 11:56:08 +01:00 |
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3b935080b4
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Dummy read in integrals when restart
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2017-02-08 20:58:18 +01:00 |
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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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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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cdd59910ff
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Corrected for use with new irpf90
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2017-01-31 21:48:47 +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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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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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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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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Emmanuel Giner
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124d918021
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forgotten files
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2016-11-02 16:01:01 +01:00 |
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TApplencourt
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25b360a409
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Update documetation...
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2016-11-01 17:07:55 -05:00 |
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973065319c
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Introduced QR in Davidson
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2016-10-18 19:29:50 +02:00 |
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Emmanuel Giner
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82a29d5603
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no vvv integrals is ok
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2016-10-11 19:03:23 +02:00 |
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693604d338
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Improve parallel davidson
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2016-10-07 00:42:03 +02:00 |
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8c8a571399
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Corrected bug in pseudo
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2016-10-06 17:39:15 +02:00 |
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41e69c56e5
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HF_bitmask in cas definition
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2016-09-30 15:34:59 +02:00 |
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dc287d7fe2
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Changed N_states
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2016-09-24 02:05:54 +02:00 |
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8a87b924f9
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Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
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2016-09-22 12:19:43 +02:00 |
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dd60cda0ee
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--amend
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2016-09-22 12:15:20 +02:00 |
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Emmanuel Giner
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a0d5869054
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Modifs of fobo-scf
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2016-07-16 16:09:50 +02:00 |
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dd441417e8
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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
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2016-07-07 13:30:58 +02:00 |
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Yann Garniron
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ee257c3d6f
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merge with LCPQ
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2016-07-06 16:15:47 +02:00 |
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8e02fe0497
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Selection criterion fixed in var_pt2_ratio
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2016-07-05 14:03:03 +02:00 |
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69f857b690
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missing end subroutine
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2016-06-20 16:21:13 +02:00 |
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27571fc087
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Forgot files
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2016-06-16 12:52:39 +02:00 |
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ff391db161
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mmap seems OK
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2016-06-16 12:47:08 +02:00 |
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ac40124ac6
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Move mmap.f90
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2016-06-15 14:23:19 +02:00 |
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39366f7ec1
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mmap works for integrals
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2016-06-14 13:59:05 +02:00 |
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Yann GARNIRON
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42dc213725
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corrected mrcc for lage systems
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2016-05-27 14:48:27 +02:00 |
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7b1a5efb88
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Corrected SVD 1x1 bug
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2016-05-11 21:59:21 +02:00 |
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078ee95e12
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Bug in ei_handler
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2016-05-04 16:14:59 +02:00 |
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d35d555eda
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Davidson thresold
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2016-05-02 10:31:57 +02:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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TApplencourt
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ad21a3b8ce
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Solve OpenMP segfault lock init
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2016-02-08 09:49:40 +01:00 |
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6e6a8ac82a
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Corrected bug in spherical guess MOs
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2016-02-04 10:56:39 +01:00 |
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ffaa461afc
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Added thresh to constants
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2015-12-11 14:52:29 +01:00 |
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13857ccebe
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Using normalized atomic basis functions now
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2015-12-11 14:32:41 +01:00 |
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9661db8cf8
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Updated bitmasks when the number of MOs is < ao_num
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2015-12-09 21:21:03 +01:00 |
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53ba951186
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Added canonical orthogonalization and accelerated Tasks
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2015-12-09 18:53:38 +01:00 |
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fe2531a5dd
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Add SVD in natural orbitals
Conflicts:
src/Utils/LinearAlgebra.irp.f
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2015-12-08 15:44:09 +01:00 |
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b39ae633a4
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1.d-4 threshold in orthonormalization
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2015-12-08 15:43:36 +01:00 |
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e85a5927a1
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Natural orbitals using SVD
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2015-12-08 13:24:43 +01:00 |
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caffarel
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df6ca0ee05
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Downgraded ZeroMQ to 4.0.7
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2015-12-04 20:02:35 +01:00 |
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4f3c07f54e
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LinearAlgebra
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2015-11-30 20:57:41 +01:00 |
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88c47b1f73
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Trap linear dependencies in basis set
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2015-11-27 10:30:50 +01:00 |
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7f4634e49b
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Isolated SVD routine
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2015-11-27 10:15:46 +01:00 |
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