|
|
1bea2ef2d5
|
Fixed selection
|
2017-02-10 01:35:03 +01:00 |
|
|
|
92d7bbd57e
|
Fixed PT2 stoch: fragments broken
|
2017-02-10 00:50:37 +01:00 |
|
|
|
9a7db910d9
|
Fixed distributed Davidson
|
2017-02-08 20:54:15 +01:00 |
|
Emmanuel Giner
|
4e0c71df10
|
density based mrpt2
|
2017-02-06 21:28:01 +01:00 |
|
Emmanuel Giner
|
de209b3fa8
|
pouet
|
2017-02-03 11:51:22 +01:00 |
|
|
|
20edbbd777
|
More frequent teeth updates
|
2017-02-01 22:25:27 +01:00 |
|
|
|
245a2a90ed
|
Fixed Travis
|
2017-02-01 21:52:37 +01:00 |
|
|
|
ca6672c250
|
Removed PUSH/PULL
|
2017-02-01 21:46:20 +01:00 |
|
|
|
5f2407ce22
|
Fixed Travis warning
|
2017-02-01 21:39:34 +01:00 |
|
|
|
6ea3216b98
|
Fixed MRCEPA0
|
2017-02-01 21:07:26 +01:00 |
|
|
|
d1507c937a
|
Optimized selection
|
2017-02-01 20:49:21 +01:00 |
|
|
|
b6b8f7bcba
|
Accelerated selection
|
2017-02-01 18:57:20 +01:00 |
|
|
|
1dfc8979be
|
Reduced nb of tooth fillings
|
2017-02-01 17:53:53 +01:00 |
|
|
|
fe5f640346
|
Corrected bug in pt2stoch
|
2017-02-01 17:00:39 +01:00 |
|
|
|
ca0f0732c2
|
Corrected bug in pt2_find
|
2017-02-01 16:35:47 +01:00 |
|
|
|
832585a6ca
|
Acceleration of pt2_find
|
2017-02-01 15:17:50 +01:00 |
|
|
|
848fda1836
|
Fixed n_core
|
2017-02-01 14:15:18 +01:00 |
|
|
|
17386004bd
|
Acceleration of pt2_find
|
2017-02-01 14:06:57 +01:00 |
|
|
|
3bbc3980c5
|
Corrected bug in pt2stoch
|
2017-02-01 11:39:59 +01:00 |
|
|
|
f56246b456
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-02-01 11:29:38 +01:00 |
|
|
|
aac30f9b66
|
Removed PUSH/PULL
|
2017-02-01 11:29:17 +01:00 |
|
Thomas Applencourt
|
71c7f2619a
|
Missing PROVIDE
|
2017-01-31 16:18:48 -06:00 |
|
Thomas Applencourt
|
78c47519da
|
Missing PROVIDE
|
2017-01-31 16:07:41 -06:00 |
|
Thomas Applencourt
|
c204a890de
|
Missing PROVIDE
|
2017-01-31 16:01:06 -06:00 |
|
Thomas Applencourt
|
22afa1ea56
|
Missing PROVIDE
|
2017-01-31 15:55:28 -06:00 |
|
|
|
edc3cde211
|
Corrected bug in PT2
|
2017-01-31 21:52:31 +01:00 |
|
|
|
cdd59910ff
|
Corrected for use with new irpf90
|
2017-01-31 21:48:47 +01:00 |
|
|
|
67fded7d18
|
work on pt2 stoch
|
2017-01-30 20:15:28 +01:00 |
|
|
|
097083db47
|
Repaired selection
|
2017-01-30 09:38:04 +01:00 |
|
Thomas Applencourt
|
f850e2ff2b
|
Update dressing.irp.f
|
2017-01-25 20:23:45 -06:00 |
|
Thomas Applencourt
|
1f42b7092a
|
Update selection.irp.f
|
2017-01-25 20:19:34 -06:00 |
|
Thomas Applencourt
|
191df237d7
|
Update selection.irp.f
|
2017-01-25 20:14:11 -06:00 |
|
|
|
b08ced8741
|
Simplification
|
2017-01-25 18:52:44 +01:00 |
|
|
|
9e73ed6b1c
|
Efficient fragmentation
|
2017-01-25 17:42:25 +01:00 |
|
|
|
27dd2420dd
|
Bugs+fragments
|
2017-01-25 16:24:02 +01:00 |
|
Thomas Applencourt
|
6185049a20
|
Merge branch 'master' into master
|
2017-01-19 16:10:32 -06:00 |
|
Yann Garniron
|
ca64c99c38
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2017-01-18 16:06:48 +01:00 |
|
|
|
9ef173e058
|
Amazing new things
|
2017-01-18 16:06:23 +01:00 |
|
Yann Garniron
|
786be9222e
|
merge with scemama master
|
2017-01-18 16:02:29 +01:00 |
|
Yann Garniron
|
1045bed51e
|
Forgot pt2_stoch
|
2017-01-18 15:59:14 +01:00 |
|
Yann Garniron
|
48adebac20
|
bug correction - fixed zlib link
|
2017-01-18 15:53:51 +01:00 |
|
Yann GARNIRON
|
042024f424
|
teeth filling
|
2017-01-18 08:42:17 +01:00 |
|
|
|
ffe7eb1fae
|
Forgot pt2_stoch.irp.f
|
2017-01-16 18:51:01 +01:00 |
|
|
|
9d754cdaee
|
PT2 stoch OK
|
2017-01-16 18:19:00 +01:00 |
|
|
|
2fe656d418
|
Cochonneries
|
2017-01-16 16:31:49 +01:00 |
|
Yann Garniron
|
e93cd9cf32
|
results given during iteration
|
2017-01-16 14:05:24 +01:00 |
|
|
|
89154c665a
|
Merge branch 'garniron-master' into develop
|
2017-01-13 13:20:26 +01:00 |
|
|
|
252e604e7b
|
Dos2Unix
|
2017-01-13 13:18:59 +01:00 |
|
Yann Garniron
|
4908a68983
|
fixed fragmentation
|
2017-01-13 08:15:36 +01:00 |
|
Yann Garniron
|
28f1c57697
|
removed single selection
|
2017-01-12 17:34:42 +01:00 |
|
Yann Garniron
|
414a798168
|
merge with MASTER
|
2017-01-12 16:48:34 +01:00 |
|
Yann Garniron
|
9e11ebdc72
|
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
plugins/Full_CI_ZMQ/selection_double.irp.f
src/Davidson/diagonalization_hs2.irp.f
|
2017-01-12 16:19:39 +01:00 |
|
Yann Garniron
|
c525fddf44
|
forgot file
|
2017-01-12 15:46:10 +01:00 |
|
Yann Garniron
|
fb1fa1af38
|
hard-coded fragmentation of first generators
|
2017-01-12 15:09:27 +01:00 |
|
|
|
3979677a82
|
MRSC2 no amplitudes
|
2017-01-11 15:04:00 +01:00 |
|
Yann Garniron
|
6881056eaf
|
pt2 slave
|
2017-01-05 15:27:05 +01:00 |
|
Yann Garniron
|
5f21ec66e2
|
working
|
2017-01-04 14:44:18 +01:00 |
|
Yann Garniron
|
d1e52144d3
|
bias at long runtime
|
2017-01-04 13:41:37 +01:00 |
|
Yann Garniron
|
e1d014aa41
|
init
|
2017-01-04 10:06:41 +01:00 |
|
|
|
0ef200d6b1
|
Forgot files
|
2016-12-29 22:11:17 +01:00 |
|
|
|
82772b96c7
|
MRCC_selected
|
2016-12-29 22:00:41 +01:00 |
|
|
|
fb5432abe0
|
Better target_pt2_ratio_zmq
|
2016-12-26 19:02:53 +01:00 |
|
|
|
956c1e4680
|
target_pt2_ratio_zmq
|
2016-12-26 17:38:26 +01:00 |
|
|
|
8cbe460f17
|
Introduces PT2max ZMQ
|
2016-12-26 17:11:44 +01:00 |
|
|
|
3e37fcd12b
|
Wf analyzis
|
2016-12-19 13:27:16 +01:00 |
|
|
|
fcf621e5e0
|
Removed comments
|
2016-12-13 09:41:41 +01:00 |
|
|
|
348032f200
|
Solved MRPT_Utils problem
|
2016-12-12 21:26:01 +01:00 |
|
Anthony Scemama
|
2b1c8cd5d8
|
Merge pull request #46 from LCPQ/master
Merge LCPQ
|
2016-12-12 21:24:51 +01:00 |
|
|
|
c07fa3ad36
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2016-12-12 14:24:39 +01:00 |
|
|
|
05539f8a66
|
Merge branch 'develop'
|
2016-12-12 14:24:05 +01:00 |
|
|
|
8348862975
|
More applications of H in fci_zmq
|
2016-12-12 14:22:52 +01:00 |
|
|
|
2077a310db
|
Merge branch 'develop'
|
2016-12-12 12:24:02 +01:00 |
|
|
|
f2719e33f5
|
Fixed mrcc=2
|
2016-12-12 12:16:56 +01:00 |
|
|
|
b9255c1a51
|
Minor changes
|
2016-12-09 15:52:55 +01:00 |
|
|
|
ee29506352
|
Accelerated amplitudes
|
2016-12-08 22:57:31 +01:00 |
|
Emmanuel Giner
|
eda249e631
|
final version of MRPT, at least I hope
|
2016-12-05 15:10:53 +01:00 |
|
|
|
ca9d34864b
|
threshold davidson = thres * 100
|
2016-12-05 09:28:04 +01:00 |
|
|
|
cde801f276
|
Added missing file
|
2016-12-02 13:24:58 +01:00 |
|
|
|
366b0b66c2
|
Updated travis script
|
2016-12-02 12:07:19 +01:00 |
|
|
|
07b48ef2f7
|
Updated install scripts
|
2016-12-02 12:04:38 +01:00 |
|
|
|
d45d53be71
|
Trying Multi-state
|
2016-12-01 16:28:56 +01:00 |
|
|
|
f9fce87440
|
Removed radomization
|
2016-11-30 22:49:03 +01:00 |
|
|
|
3adf8cdcb7
|
Accelerated MRSC2
|
2016-11-30 21:20:36 +01:00 |
|
|
|
eb8f1757ab
|
Accelerated MRSC2
|
2016-11-30 20:57:24 +01:00 |
|
|
|
e9b7135b83
|
Fixed: Bug in Davdison and Davidson_MRCC
|
2016-11-30 20:09:50 +01:00 |
|
|
|
222497d6ed
|
Fixed Travis
|
2016-11-30 18:53:13 +01:00 |
|
|
|
bc1e564f17
|
Fixed Travis
|
2016-11-30 18:07:14 +01:00 |
|
|
|
afcac055ca
|
Merge branch 'develop'
|
2016-11-30 17:12:46 +01:00 |
|
|
|
3ac00cc410
|
Merge branch 'master' into develop
|
2016-11-30 17:05:08 +01:00 |
|
|
|
d00c312361
|
Moved MRPT_Utils
|
2016-11-30 17:02:28 +01:00 |
|
|
|
13c1b5d47c
|
Restored symmetrization
|
2016-11-30 11:32:40 +01:00 |
|
|
|
45183fdd8d
|
Fixed mrcc_selected
|
2016-11-29 17:54:10 +01:00 |
|
Emmanuel Giner
|
a946fc615b
|
Beginning to merge MRCC and MRPT
|
2016-11-29 16:48:24 +01:00 |
|
|
|
2dcb4eba0d
|
Fixed Pseudo and dummy atoms
|
2016-11-29 16:43:36 +01:00 |
|
Emmanuel Giner
|
38ccfc0cf1
|
Trying do really fo sin free multiple excitations
|
2016-11-28 14:51:12 +01:00 |
|
Emmanuel Giner
|
8c6bb03a23
|
Fixed the perturbation with psi_ref instead of psi_det
|
2016-11-25 23:07:45 +01:00 |
|
Emmanuel Giner
|
2ef6699aaa
|
minor change in loc_exchange_int
|
2016-11-25 19:32:12 +01:00 |
|
Emmanuel Giner
|
ed1c7eb6f4
|
minor modifs in printing
|
2016-11-25 19:23:09 +01:00 |
|
|
|
520bb45be8
|
Accelerated selection
|
2016-11-22 13:03:23 +01:00 |
|
|
|
c2a7d25615
|
FCI stops exactly at the required number of determinants
|
2016-11-22 12:55:42 +01:00 |
|
|
|
f326801e56
|
Fixed mrcepa0_general.irp.f
|
2016-11-21 23:31:28 +01:00 |
|
|
|
94d7aed238
|
Changed symmetrization of H_mrcc
|
2016-11-21 23:17:43 +01:00 |
|
|
|
c11dfed16b
|
Improved convergence of multi-state
|
2016-11-21 21:42:28 +01:00 |
|
|
|
ae7e9361b9
|
Improved convergence of multi-state
|
2016-11-21 21:25:38 +01:00 |
|
Yann Garniron
|
aebc386a3e
|
removed selection_single
|
2016-11-21 13:45:32 +01:00 |
|
|
|
f2fdcb379d
|
Single state diagonalization in MRCC
|
2016-11-20 22:55:10 +01:00 |
|
|
|
7f9d19346e
|
Fixed compilation
|
2016-11-20 22:46:10 +01:00 |
|
|
|
ebcbcd8d35
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-20 22:45:11 +01:00 |
|
|
|
92c954143c
|
Bug in MRSC2
|
2016-11-20 22:14:06 +01:00 |
|
|
|
fe11f2bace
|
Improved state following
|
2016-11-19 00:39:02 +01:00 |
|
|
|
9a06b970de
|
State following OK
|
2016-11-18 22:22:46 +01:00 |
|
|
|
1446bf9ace
|
Cleaned Davidson
|
2016-11-18 22:08:08 +01:00 |
|
|
|
8c93d3b1a8
|
State following seems to work
|
2016-11-18 21:31:55 +01:00 |
|
|
|
38c6fc7bb8
|
Implemented dressed S2 matrix
|
2016-11-18 19:17:34 +01:00 |
|
|
|
5e3201cea9
|
Removed spin contaminants of Davidson
|
2016-11-18 15:06:33 +01:00 |
|
|
|
278c961c0f
|
Converge MRCC to 1.e-6
|
2016-11-17 23:28:37 +01:00 |
|
Emmanuel Giner
|
8a91b293bf
|
now eigenfunction of S^2
|
2016-11-17 17:03:48 +01:00 |
|
Thomas Applencourt
|
1b5166cecc
|
Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
|
|
|
3407b6df85
|
Resized array energy
|
2016-11-16 21:28:10 +01:00 |
|
|
|
13f2c5d5a9
|
Removed state-following in MRCC
|
2016-11-16 20:37:13 +01:00 |
|
Emmanuel Giner
|
90042a19f4
|
Dressed matrix for pt2 works for one state
|
2016-11-16 16:38:57 +01:00 |
|
|
|
6c452bb63a
|
Fixed selection slave
|
2016-11-16 15:18:24 +01:00 |
|
|
|
ba04ee0170
|
Added selection_cassd_slave
|
2016-11-16 14:52:12 +01:00 |
|
|
|
4ab7c939e9
|
Better load balancing in fci and cassd
|
2016-11-16 14:00:51 +01:00 |
|
|
|
53b8ef203f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-15 18:40:11 +01:00 |
|
|
|
508670f693
|
Corrected bug in multi-state MRCC
|
2016-11-15 18:39:44 +01:00 |
|
|
|
83ff5065b9
|
Corrected bug in CAS_SD
|
2016-11-15 17:40:14 +01:00 |
|
|
|
b13e351f59
|
Fixed MRCC
|
2016-11-15 11:35:15 +01:00 |
|
|
|
ee658adeb7
|
State following in MRCC
|
2016-11-15 11:24:58 +01:00 |
|
|
|
c366c201eb
|
Corrected bug for multi-state MRCC
|
2016-11-15 10:32:57 +01:00 |
|
|
|
80d0a9420e
|
Corrected some bugs in MRCC
|
2016-11-14 23:57:23 +01:00 |
|
|
|
9a9c5037bb
|
Fixed tests
|
2016-11-14 20:43:42 +01:00 |
|
|
|
2b86f75527
|
Fixed travis tests
|
2016-11-14 19:56:54 +01:00 |
|
|
|
40d5274dae
|
logical comparisons with .eqv.
|
2016-11-14 19:33:17 +01:00 |
|
|
|
5e99f335ba
|
Forgot file
|
2016-11-14 17:58:21 +01:00 |
|
|
|
9dcc0ba7d9
|
Forgot file
|
2016-11-14 17:55:33 +01:00 |
|
|
|
576d4df3fb
|
Forgot file
|
2016-11-14 17:49:22 +01:00 |
|
|
|
1de1e540fe
|
Forgot file
|
2016-11-14 17:48:46 +01:00 |
|
|
|
5e1b077576
|
CAS_SD_ZMQ works with is_in_wavefunction
|
2016-11-14 17:41:30 +01:00 |
|
|
|
8ef4332406
|
Introduced CASSD ZMQ
|
2016-11-14 15:50:28 +01:00 |
|
|
|
b51cfbcfbe
|
Forgot file
|
2016-11-11 23:42:59 +01:00 |
|
|
|
b97ca19a8c
|
Made MRPT_Utils a core module
|
2016-11-11 23:12:48 +01:00 |
|
|
|
fe54cb2675
|
Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
|
|
|
b0497c6594
|
Updated FCI for S2 eig
|
2016-11-10 14:42:41 +01:00 |
|
|
|
b49fd6280d
|
Moved threshold_perturbation_pt2
|
2016-11-10 14:24:54 +01:00 |
|
|
|
57632c6d87
|
Added lambda_type=2
|
2016-11-10 13:37:39 +01:00 |
|
|
|
76a0d69d3b
|
Removed S2 in MRCC
|
2016-11-10 13:30:41 +01:00 |
|
|
|
12d3c31b48
|
Version with S2A in MRCC. Broken
|
2016-11-10 13:27:06 +01:00 |
|
|
|
5c56e066fc
|
MRCC eigenfunction of S2
|
2016-11-09 22:00:44 +01:00 |
|
|
|
2a2e099bca
|
Cleaned MRCC
|
2016-11-09 15:50:51 +01:00 |
|
|
|
2d1f40cae7
|
Better convergence of MRCC
|
2016-11-08 23:03:11 +01:00 |
|
|
|
7ac373c1b3
|
Fixed make_s2_eigenfunction
|
2016-11-08 11:07:17 +01:00 |
|
|
|
ea36e3aa28
|
Cleaned MRPT
|
2016-11-04 22:31:55 +01:00 |
|
Thomas Applencourt
|
f0c30cc7f2
|
Update qp_convert_qmcpack_to_ezfio.py
|
2016-11-04 16:00:47 -05:00 |
|
|
|
ab7735e3f3
|
Accelerated (7%) access to integrals in PT2
|
2016-11-04 19:15:45 +01:00 |
|
|
|
4aec6f2f00
|
Gained 10% by merging selection files
|
2016-11-04 18:39:36 +01:00 |
|
|
|
e8e35c8215
|
Corrected S2 bug in Davidson of MRCC
|
2016-11-04 18:03:32 +01:00 |
|
|
|
45f75131f6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-04 17:34:07 +01:00 |
|
|
|
225c1f607e
|
Manu changes
|
2016-11-04 17:34:05 +01:00 |
|
|
|
a5a34a02f1
|
Fixed get_ao_bielec_integral
|
2016-11-04 14:45:08 +01:00 |
|
|
|
09ead73dc7
|
Improvde Davdison in MRCC
|
2016-11-04 00:57:37 +01:00 |
|
|
|
a592143744
|
Working on mrpt
|
2016-11-03 12:05:19 +01:00 |
|
|
|
7769ea536c
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-03 00:31:27 +01:00 |
|
|
|
33e5b93866
|
Corrected bug for excited stated MRCC
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2016-11-03 00:29:49 +01:00 |
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e17e530ce1
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Now compiles with gfortran
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2016-11-02 23:55:19 +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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d13853691a
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conflicts minimized for merge
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2016-11-02 17:39:39 +01:00 |
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Emmanuel Giner
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05e641de97
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warning
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2016-11-02 16:11:13 +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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1a6caf66b5
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Corrected print bug for excited states:
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2016-11-02 12:12:36 +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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TApplencourt
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b207c0ed45
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Add .gitignore
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2016-11-01 16:35:26 -05:00 |
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TApplencourt
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b377e442a6
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Add mising readme
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2016-11-01 16:20:26 -05:00 |
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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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360d38a41d
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Format error in loc_cele
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2016-10-18 23:10:04 +02:00 |
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43aa7a3de4
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-18 23:07:17 +02:00 |
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2f1c7c5ce9
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Small changes in MRCC
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2016-10-18 23:07:03 +02:00 |
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62e8d1a0ac
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The qp_run queue now pops from the back
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2016-10-18 13:38:45 +02:00 |
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Yann Garniron
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1f4cd4c318
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optimized calculation of inactive amplitudes
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2016-10-17 14:40:09 +02:00 |
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Yann Garniron
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b780a6540a
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bugs in mrcepa0_general and mrcc_utils
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2016-10-14 12:40:29 +02:00 |
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Emmanuel Giner
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bd91472407
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selected integrals is ok
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2016-10-12 21:29:15 +02:00 |
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7906976c5a
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Fixed IRP bug
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2016-10-11 23:00:31 +02:00 |
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b4827421ee
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-11 22:46:40 +02:00 |
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fa3ffdd696
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Comments in SVD of MRCC
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2016-10-11 22:46:12 +02:00 |
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f3a46c55c1
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Fixed selection bug
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2016-10-11 22:44:51 +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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9fe84ab137
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Add read_wf to overwrite_with_cas
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2016-10-11 09:44:28 +02:00 |
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764a46230f
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Merge
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2016-10-10 17:02:26 +02:00 |
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f11fe50ab6
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Merge
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2016-10-10 16:42:36 +02:00 |
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cde6fd07e3
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merged
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2016-10-10 16:03:56 +02:00 |
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c24c13a876
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Fixed openmp private/public bug in MRCC
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2016-10-10 14:48:49 +02:00 |
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de4cf9e3e1
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Removed OpenMP in davidson
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2016-10-09 00:11:50 +02:00 |
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256e2e6eae
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/Full_CI_ZMQ/selection_slave.irp.f
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2016-10-08 21:48:30 +02:00 |
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bd9a93abc9
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Selection only or selection+davidson helper
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2016-10-08 21:44:47 +02:00 |
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12407798c9
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Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
src/Davidson/davidson_parallel.irp.f
src/Davidson/u0Hu0.irp.f
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2016-10-08 21:42:43 +02:00 |
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Yann Garniron
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874e6845f0
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updated selection_slave
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2016-10-08 19:35:30 +02:00 |
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fc90d61d5e
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Fixed H_u_0_nstates N_st /= N_states_diag
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2016-10-07 19:51:08 +02:00 |
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2b5c93a58a
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Fixed tests
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2016-10-07 19:45:25 +02:00 |
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a10c1f144b
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Allow fci_zmq to select 0 determinants for PT2
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2016-10-07 12:27:30 +02:00 |
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1de02c46e6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-06 17:39:23 +02:00 |
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