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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Commit Graph

970 Commits

Author SHA1 Message Date
Emmanuel Giner
bf2e02dc9d beginning to clean erf integrals 2017-04-16 22:49:38 +02:00
Emmanuel Giner
1bb2d5ebcd Trying to handle two sets of integrals 2017-04-15 19:15:10 +02:00
Emmanuel Giner
5da6b38206 Merge branch 'master' of https://github.com/eginer/quantum_package 2017-04-14 19:23:19 +02:00
Emmanuel Giner
63b59f7d30 med 2017-04-14 19:10:18 +02:00
Emmanuel Giner
59cb6c4402 added core integrals 2017-04-14 19:08:39 +02:00
7a09448f62 OpenMP davidson 2017-04-14 18:11:02 +02:00
Emmanuel Giner
1df5dced1e KS LDA is okay 2017-04-14 17:33:35 +02:00
Emmanuel Giner
5b8175e818 DFT begins to work with lda 2017-04-14 12:50:27 +02:00
2e65943c0b Bug corrected in selection tasks 2017-04-14 12:04:21 +02:00
Emmanuel Giner
226ca23af8 DFT integration works for non overlapping densities 2017-04-14 01:16:21 +02:00
6d30e194b8 working on davidson 2017-04-13 20:04:35 +02:00
Emmanuel Giner
b0a3c73b89 fixed the factor 2 in lebedev 2017-04-13 18:32:14 +02:00
Emmanuel Giner
03c50ebd2f merged with toto 2017-04-13 16:27:08 +02:00
Emmanuel Giner
dab0f90731 beginning to debug dft 2017-04-13 14:55:10 +02:00
2d9b3573b1 Inactives deactivated in MRCC 2017-04-13 00:47:44 +02:00
e0183e998c Fixed CASSD 2017-04-12 20:23:04 +02:00
11aeaa91c7 Removed integer*2 2017-04-12 19:50:56 +02:00
1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
1f96871534 Fixed memory bugs 2017-04-12 18:44:20 +02:00
7af4c3705b Fixed travis 2017-04-12 16:07:29 +02:00
4103b1d3e1 Bug in pt2 stoch 2017-04-12 15:32:02 +02:00
ae7b7024de Corrcted output in pt2_stoch 2017-04-12 15:11:47 +02:00
174144f357 pt2_stoch 2017-04-12 15:08:41 +02:00
d89cbacca5 Compiles with gfortran 2017-04-12 15:05:48 +02:00
06efe7ca16 Added -state option to qp_edit 2017-04-12 14:46:12 +02:00
a9f225ef89 Added delay in ZMQ 2017-04-10 16:43:17 +02:00
c22289ece5 Delay in zmq 2017-04-10 16:21:35 +02:00
386b83a2ae Reduced nb of threads 2017-04-08 21:11:24 +02:00
93f750d38f Fixed density matrix 2017-04-07 18:01:57 +02:00
f5903b960c Debug in davidson 2017-04-01 00:14:09 +02:00
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
loos
f7da26ff09 add DIIS algorithm for Roothaan-Hall SCF procedure 2017-03-29 22:21:46 +02:00
Emmanuel Giner
65a7de3182 minor modifs
mend
2017-03-27 15:29:19 +02:00
Emmanuel Giner
6e91ca9104 minor modifs
mend
2017-03-27 15:28:20 +02:00
Emmanuel Giner
c289a410f7 merged toto 2017-03-27 15:15:46 +02:00
3d21999c7e ZMQ checks 2017-03-25 11:57:06 +01:00
Emmanuel Giner
7fb1132b86 strange things in MRPT 2017-03-24 22:49:59 +01:00
Emmanuel Giner
3c9c51ad12 merged 2017-03-24 22:32:52 +01:00
Emmanuel Giner
89ae9650aa minor changes 2017-03-24 22:31:06 +01:00
2cd4a513dc Accelerated Davidson MRCC 2017-03-23 15:41:27 +01:00
78198688ef Perturbative Triples 2017-03-23 14:48:21 +01:00
Emmanuel Giner
11172c8439 Minor changes 2017-03-20 17:27:23 +01:00
57c5892d47 Plumbing 2017-03-20 16:53:09 +01:00
Emmanuel Giner
f188250b24 merged files 2017-03-20 16:34:57 +01:00
Emmanuel Giner
3b8239976a minor modifs in FOBOCI 2017-03-20 16:21:00 +01:00
767906a051 Localized MOs 2017-03-20 12:11:54 +01:00
99bcc9c04a Removed OpenMP in pseudos 2017-03-17 18:45:52 +01:00
Emmanuel Giner
cf55bf8093 Merge branch 'master' of https://github.com/eginer/quantum_package 2017-03-17 16:23:03 +01:00
Emmanuel Giner
3426fdc10a minor changes 2017-03-17 16:20:37 +01:00
Emmanuel Giner
d93d28360f added track_orb.irp.f 2017-03-17 16:17:34 +01:00
010afbc4f6 Perturbative triples deactivated 2017-03-17 12:17:05 +01:00
Emmanuel Giner
65fb9bce6e Merge branch 'master' of https://github.com/eginer/quantum_package 2017-03-17 11:50:43 +01:00
Emmanuel Giner
dd981ed4e9 Merge branch 'master' of https://github.com/eginer/quantum_package 2017-03-17 11:47:11 +01:00
Emmanuel Giner
e8e7985429 minor changes in plugins/FOBOCI/SC2_1h1p.irp.f 2017-03-17 11:46:43 +01:00
Emmanuel Giner
ffb8338487 added density.irp.f 2017-03-17 11:45:35 +01:00
Emmanuel Giner
c5cc7e4d47 New version of FOBOCI 2017-03-17 11:40:48 +01:00
Emmanuel Giner
8885297493 Added SCF_density 2017-03-16 21:21:45 +01:00
Emmanuel Giner
a72b890b92 debugging FOBOCI 2017-03-16 21:21:27 +01:00
abf9073a69 Fixed pt2 stoch print 2017-03-13 01:04:48 +01:00
fce537fea9 Introduced PT2stoch 2017-03-13 00:26:21 +01:00
7c8201a950 Added DDCI 2017-03-11 11:15:01 +01:00
0aadde30a0 OMP atomic 2017-03-06 18:55:53 +01:00
eccf1ca93b Fixed MRCC 2017-03-06 13:25:06 +01:00
61fd771687 Merge branch 'master' of github.com:scemama/quantum_package 2017-03-06 13:20:07 +01:00
2edaf7acd2 Corrected print norm in mrcc 2017-03-06 13:20:02 +01:00
8459b325ee Convergence mrcc 2017-03-06 13:18:53 +01:00
9ae8a25ab0 Fixed stoch 2017-03-03 23:14:04 +01:00
8da52b8f59 Fixed communications 2017-03-03 22:20:57 +01:00
11932f5540 Fixed FCI_ZMQ 2017-03-03 12:02:21 +01:00
8a5a671e31 Reduced error in MRCC 2017-03-03 10:41:55 +01:00
feb9752ecb Accelerated distributed Davidson 2017-03-01 01:19:17 +01:00
ff05b13259 Update tasks 2017-02-28 14:46:32 +01:00
af7032cf0a Save wf after selection 2017-02-27 21:33:29 +01:00
6437b08cd4 Fixed MRCC 2017-02-27 20:30:56 +01:00
97a7a48a83 Fixed MRCC 2017-02-27 20:29:15 +01:00
1977e5b3c8 Fixed MRCC 2017-02-27 20:27:58 +01:00
c9fe212503 Merge branch 'master' of github.com:scemama/quantum_package 2017-02-27 12:31:52 +01:00
8b1d083de9 Memory in Davidson 2017-02-27 12:31:41 +01:00
9d2c209c05 target_pt2_ratio_cassd.irp.f 2017-02-14 15:44:39 +01:00
c390ee3266 Format in print 2017-02-13 00:04:03 +01:00
da50bc6f72 Provide fragment count 2017-02-12 09:37:00 +01:00
63130aa627 Fixed travis 2017-02-10 23:46:14 +01:00
Anthony Scemama
4ddd03bde2 Merge pull request #48 from garniron/master
fragmentation bug in selection.irp.f
2017-02-10 22:12:52 +01:00
Yann Garniron
3fd719ed7e fragmentation bug in selection.irp.f 2017-02-10 19:52:44 +01:00
9354d7f5f1 Fixed many bugs 2017-02-10 03:24:12 +01:00
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 2016-11-03 00:29:49 +01:00
e17e530ce1 Now compiles with gfortran 2016-11-02 23:55:19 +01:00
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner
d13853691a conflicts minimized for merge 2016-11-02 17:39:39 +01:00
Emmanuel Giner
05e641de97 warning 2016-11-02 16:11:13 +01:00
Emmanuel Giner
124d918021 forgotten files 2016-11-02 16:01:01 +01:00
1a6caf66b5 Corrected print bug for excited states: 2016-11-02 12:12:36 +01:00
TApplencourt
25b360a409 Update documetation... 2016-11-01 17:07:55 -05:00
TApplencourt
b207c0ed45 Add .gitignore 2016-11-01 16:35:26 -05:00
TApplencourt
b377e442a6 Add mising readme 2016-11-01 16:20:26 -05:00
1185d70be7 Removed all ipc between Fortran and OCaml 2016-10-18 23:45:44 +02:00
360d38a41d Format error in loc_cele 2016-10-18 23:10:04 +02:00
43aa7a3de4 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 23:07:17 +02:00
2f1c7c5ce9 Small changes in MRCC 2016-10-18 23:07:03 +02:00
62e8d1a0ac The qp_run queue now pops from the back 2016-10-18 13:38:45 +02:00
Yann Garniron
1f4cd4c318 optimized calculation of inactive amplitudes 2016-10-17 14:40:09 +02:00
Yann Garniron
b780a6540a bugs in mrcepa0_general and mrcc_utils 2016-10-14 12:40:29 +02:00
Emmanuel Giner
bd91472407 selected integrals is ok 2016-10-12 21:29:15 +02:00
7906976c5a Fixed IRP bug 2016-10-11 23:00:31 +02:00
b4827421ee Merge branch 'master' of github.com:scemama/quantum_package 2016-10-11 22:46:40 +02:00
fa3ffdd696 Comments in SVD of MRCC 2016-10-11 22:46:12 +02:00
f3a46c55c1 Fixed selection bug 2016-10-11 22:44:51 +02:00
Emmanuel Giner
82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
9fe84ab137 Add read_wf to overwrite_with_cas 2016-10-11 09:44:28 +02:00
764a46230f Merge 2016-10-10 17:02:26 +02:00
f11fe50ab6 Merge 2016-10-10 16:42:36 +02:00
cde6fd07e3 merged 2016-10-10 16:03:56 +02:00
c24c13a876 Fixed openmp private/public bug in MRCC 2016-10-10 14:48:49 +02:00
de4cf9e3e1 Removed OpenMP in davidson 2016-10-09 00:11:50 +02:00
256e2e6eae Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	plugins/Full_CI_ZMQ/selection_slave.irp.f
2016-10-08 21:48:30 +02:00
bd9a93abc9 Selection only or selection+davidson helper 2016-10-08 21:44:47 +02:00
12407798c9 Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
	src/Davidson/davidson_parallel.irp.f
	src/Davidson/u0Hu0.irp.f
2016-10-08 21:42:43 +02:00
Yann Garniron
874e6845f0 updated selection_slave 2016-10-08 19:35:30 +02:00
fc90d61d5e Fixed H_u_0_nstates N_st /= N_states_diag 2016-10-07 19:51:08 +02:00
2b5c93a58a Fixed tests 2016-10-07 19:45:25 +02:00
a10c1f144b Allow fci_zmq to select 0 determinants for PT2 2016-10-07 12:27:30 +02:00
1de02c46e6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 17:39:23 +02:00
8c8a571399 Corrected bug in pseudo 2016-10-06 17:39:15 +02:00
c2ccbad730 Repaired broken tests 2016-10-06 17:00:20 +02:00
e7375d1b9a Increased task sizes 2016-10-06 16:39:34 +02:00
16972acba6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 00:36:17 +02:00
2a53df423f Added qp_create_guess 2016-10-06 00:36:05 +02:00
Anthony Scemama
05440a60b7 Merge pull request #39 from garniron/master
Parallel Davidson
2016-10-05 19:30:14 +02:00
Yann Garniron
7cc21bc38d need to touch dav_size before filling dav_det for ifort 2016-10-05 11:27:35 +02:00
Yann Garniron
32e578c261 further microlisting splash_pq and spot_isinwf 2016-10-05 10:10:28 +02:00
Yann Garniron
71c84f78f1 cleaning + microlisted splash_pq 2016-10-04 15:08:13 +02:00
Yann Garniron
b49085733a bug with fci_zmq with N_states > 1 2016-10-04 11:30:49 +02:00
Yann Garniron
77f34c67ad some cleaning 2016-10-04 09:52:41 +02:00
Yann Garniron
74ffa71dc6 fci_zmq with N_states > 1 2016-10-03 14:30:13 +02:00
2a0a5f8b6f Fixed assert:BANDON 2016-10-02 23:12:17 +02:00
35509fb65f Added S2 davidson to MRCC 2016-09-30 22:29:22 +02:00
53306453c2 Corrected bugs in CASSD 2016-09-30 16:41:51 +02:00