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Commit Graph

220 Commits

Author SHA1 Message Date
c9cf03479a Merge some changes 2017-04-20 18:38:31 +02:00
Anthony Scemama
ca973a1e92 Revert "Bugs to fix (#50)" (#51)
This reverts commit 94f01c0892.
2017-04-20 08:45:56 +02:00
Anthony Scemama
94f01c0892 Bugs to fix (#50)
* Add config for knl

* Add mising readme

* Add .gitignore

* Add pseudo to qp_convert

* Working pseudo

* Dressed matrix for pt2 works for one state

* now eigenfunction of S^2

* minor modifs in printing

* Fixed the perturbation with psi_ref instead of psi_det

* Trying do really fo sin free multiple excitations

* Beginning to merge MRCC and MRPT

* final version of MRPT, at least I hope

* Fix 404: Update Zlib Url.

* Delete ifort_knl.cfg

* Update module_handler.py

* Update pot_ao_pseudo_ints.irp.f

* Update map_module.f90

* Restaure map_module.f90

* Update configure

* Update configure

* Update sort.irp.f

* Update sort.irp.f

* Update selection.irp.f

* Update selection.irp.f

* Update dressing.irp.f

* TApplencourt IRPF90 -> LCPQ

* Remove `irpf90.make` in dependency

* Update configure

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Update configure

* pouet

* density based mrpt2

* debugging FOBOCI

* Added SCF_density

* New version of FOBOCI

* added density.irp.f

* minor changes in plugins/FOBOCI/SC2_1h1p.irp.f

* added track_orb.irp.f

* minor changes

* minor modifs in FOBOCI

* med

* Minor changes

* minor changes

* strange things in MRPT

* minor modifs

mend

* Fix #185 (Graphviz API / Python 2.6)

* beginning to debug dft

* fixed the factor 2 in lebedev

* DFT integration works for non overlapping densities

* DFT begins to work with lda

* KS LDA is okay

* added core integrals

* mend

* Beginning logn range integrals

* Trying to handle two sets of integrals

* beginning to clean erf integrals

* Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
b12e898b11 Fixed selection 2017-04-19 16:21:02 +02:00
1ac36ab762 Accelerated selection 2017-04-19 15:31:12 +02:00
04e9918b90 Davidson ZMQ OK 2017-04-17 01:36:16 +02:00
7a09448f62 OpenMP davidson 2017-04-14 18:11:02 +02:00
2e65943c0b Bug corrected in selection tasks 2017-04-14 12:04:21 +02:00
6d30e194b8 working on davidson 2017-04-13 20:04:35 +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
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
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
3d21999c7e ZMQ checks 2017-03-25 11:57:06 +01:00
57c5892d47 Plumbing 2017-03-20 16:53:09 +01:00
010afbc4f6 Perturbative triples deactivated 2017-03-17 12:17:05 +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
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
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
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
20edbbd777 More frequent teeth updates 2017-02-01 22:25:27 +01:00
245a2a90ed Fixed Travis 2017-02-01 21:52:37 +01:00
5f2407ce22 Fixed Travis warning 2017-02-01 21:39:34 +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
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
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
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
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
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
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
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
8348862975 More applications of H in fci_zmq 2016-12-12 14:22:52 +01:00
ca9d34864b threshold davidson = thres * 100 2016-12-05 09:28:04 +01:00
d45d53be71 Trying Multi-state 2016-12-01 16:28:56 +01:00
bc1e564f17 Fixed Travis 2016-11-30 18:07:14 +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
Yann Garniron
aebc386a3e removed selection_single 2016-11-21 13:45:32 +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
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
2b86f75527 Fixed travis tests 2016-11-14 19:56:54 +01:00
9dcc0ba7d9 Forgot file 2016-11-14 17:55:33 +01:00
8ef4332406 Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00