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3979677a82
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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 |
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0ef200d6b1
|
Forgot files
|
2016-12-29 22:11:17 +01:00 |
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|
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82772b96c7
|
MRCC_selected
|
2016-12-29 22:00:41 +01:00 |
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fb5432abe0
|
Better target_pt2_ratio_zmq
|
2016-12-26 19:02:53 +01:00 |
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956c1e4680
|
target_pt2_ratio_zmq
|
2016-12-26 17:38:26 +01:00 |
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8cbe460f17
|
Introduces PT2max ZMQ
|
2016-12-26 17:11:44 +01:00 |
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3e37fcd12b
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Wf analyzis
|
2016-12-19 13:27:16 +01:00 |
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fcf621e5e0
|
Removed comments
|
2016-12-13 09:41:41 +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 |
|
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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c07fa3ad36
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2016-12-12 14:24:39 +01:00 |
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05539f8a66
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Merge branch 'develop'
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2016-12-12 14:24:05 +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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2077a310db
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Merge branch 'develop'
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2016-12-12 12:24:02 +01:00 |
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f2719e33f5
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Fixed mrcc=2
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2016-12-12 12:16:56 +01:00 |
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b9255c1a51
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Minor changes
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2016-12-09 15:52:55 +01:00 |
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ee29506352
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Accelerated amplitudes
|
2016-12-08 22:57:31 +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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cde801f276
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Added missing file
|
2016-12-02 13:24:58 +01:00 |
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366b0b66c2
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Updated travis script
|
2016-12-02 12:07:19 +01:00 |
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07b48ef2f7
|
Updated install scripts
|
2016-12-02 12:04:38 +01:00 |
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d45d53be71
|
Trying Multi-state
|
2016-12-01 16:28:56 +01:00 |
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f9fce87440
|
Removed radomization
|
2016-11-30 22:49:03 +01:00 |
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3adf8cdcb7
|
Accelerated MRSC2
|
2016-11-30 21:20:36 +01:00 |
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eb8f1757ab
|
Accelerated MRSC2
|
2016-11-30 20:57:24 +01:00 |
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e9b7135b83
|
Fixed: Bug in Davdison and Davidson_MRCC
|
2016-11-30 20:09:50 +01:00 |
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222497d6ed
|
Fixed Travis
|
2016-11-30 18:53:13 +01:00 |
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bc1e564f17
|
Fixed Travis
|
2016-11-30 18:07:14 +01:00 |
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afcac055ca
|
Merge branch 'develop'
|
2016-11-30 17:12:46 +01:00 |
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3ac00cc410
|
Merge branch 'master' into develop
|
2016-11-30 17:05:08 +01:00 |
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d00c312361
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Moved MRPT_Utils
|
2016-11-30 17:02:28 +01:00 |
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13c1b5d47c
|
Restored symmetrization
|
2016-11-30 11:32:40 +01:00 |
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45183fdd8d
|
Fixed mrcc_selected
|
2016-11-29 17:54:10 +01:00 |
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2dcb4eba0d
|
Fixed Pseudo and dummy atoms
|
2016-11-29 16:43:36 +01:00 |
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520bb45be8
|
Accelerated selection
|
2016-11-22 13:03:23 +01:00 |
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c2a7d25615
|
FCI stops exactly at the required number of determinants
|
2016-11-22 12:55:42 +01:00 |
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f326801e56
|
Fixed mrcepa0_general.irp.f
|
2016-11-21 23:31:28 +01:00 |
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94d7aed238
|
Changed symmetrization of H_mrcc
|
2016-11-21 23:17:43 +01:00 |
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c11dfed16b
|
Improved convergence of multi-state
|
2016-11-21 21:42:28 +01:00 |
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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 |
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f2fdcb379d
|
Single state diagonalization in MRCC
|
2016-11-20 22:55:10 +01:00 |
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7f9d19346e
|
Fixed compilation
|
2016-11-20 22:46:10 +01:00 |
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ebcbcd8d35
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-20 22:45:11 +01:00 |
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92c954143c
|
Bug in MRSC2
|
2016-11-20 22:14:06 +01:00 |
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fe11f2bace
|
Improved state following
|
2016-11-19 00:39:02 +01:00 |
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9a06b970de
|
State following OK
|
2016-11-18 22:22:46 +01:00 |
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1446bf9ace
|
Cleaned Davidson
|
2016-11-18 22:08:08 +01:00 |
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8c93d3b1a8
|
State following seems to work
|
2016-11-18 21:31:55 +01:00 |
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38c6fc7bb8
|
Implemented dressed S2 matrix
|
2016-11-18 19:17:34 +01:00 |
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|
5e3201cea9
|
Removed spin contaminants of Davidson
|
2016-11-18 15:06:33 +01:00 |
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278c961c0f
|
Converge MRCC to 1.e-6
|
2016-11-17 23:28:37 +01:00 |
|
Thomas Applencourt
|
1b5166cecc
|
Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
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|
|
3407b6df85
|
Resized array energy
|
2016-11-16 21:28:10 +01:00 |
|
|
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13f2c5d5a9
|
Removed state-following in MRCC
|
2016-11-16 20:37:13 +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 |
|
