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Commit Graph

174 Commits

Author SHA1 Message Date
98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
20f2fff7b2 Merge scemama 2017-04-20 18:04:51 +02:00
Anthony Scemama
a2750bb55c Revert "merge with main branch" 2017-04-20 08:48:06 +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
225afd19e6 Tuning 2017-04-19 16:38:05 +02:00
b12e898b11 Fixed selection 2017-04-19 16:21:02 +02:00
9b4131139b Fixed selection sort 2017-04-19 15:44:24 +02:00
1ac36ab762 Accelerated selection 2017-04-19 15:31:12 +02:00
fd882fc0c9 Radix sort for negative numbers 2017-04-17 22:59:12 +02:00
bddd875af7 OpenMP davidson 2017-04-14 18:16:31 +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
3a824d5d0a New Davidson OK 2017-04-14 15:04:29 +02:00
Emmanuel Giner
5b8175e818 DFT begins to work with lda 2017-04-14 12:50:27 +02:00
Emmanuel Giner
226ca23af8 DFT integration works for non overlapping densities 2017-04-14 01:16:21 +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
e0183e998c Fixed CASSD 2017-04-12 20:23:04 +02:00
1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +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
1ae57b97f8 Temporary fix for parallel davdison 2017-03-25 11:56:08 +01:00
Emmanuel Giner
89ae9650aa minor changes 2017-03-24 22:31:06 +01:00
3b935080b4 Dummy read in integrals when restart 2017-02-08 20:58:18 +01:00
f56246b456 Merge branch 'master' of github.com:scemama/quantum_package 2017-02-01 11:29:38 +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
Thomas Applencourt
885ae02458 Update sort.irp.f 2017-01-25 20:06:48 -06:00
Thomas Applencourt
933efb26f6 Update sort.irp.f 2017-01-25 19:58:10 -06:00
Thomas Applencourt
44ccc24e72 Restaure map_module.f90 2017-01-19 16:29:50 -06:00
Thomas Applencourt
6185049a20 Merge branch 'master' into master 2017-01-19 16:10:32 -06:00
Thomas Applencourt
6d37f3202d Update map_module.f90 2017-01-19 16:06:54 -06:00
Anthony Scemama
2b1c8cd5d8 Merge pull request #46 from LCPQ/master
Merge LCPQ
2016-12-12 21:24:51 +01:00
c2a7d25615 FCI stops exactly at the required number of determinants 2016-11-22 12:55:42 +01:00
Thomas Applencourt
1b5166cecc Merge pull request #176 from scemama/master
CAS_SD_ZMQ
2016-11-16 18:15:01 -06:00
816abadda8 Bug in random number 2016-11-16 22:08:43 +01:00
9e88e7f0de Put davdison_sze_max in EZFIO 2016-11-16 13:43:59 +01:00
3c230b42fe Introduced davidson_diag_hjj_sjj_mmap 2016-11-16 10:17:37 +01:00
TApplencourt
90418ec728 Working pseudo 2016-11-08 15:29:35 -06:00
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner
124d918021 forgotten files 2016-11-02 16:01:01 +01:00
TApplencourt
25b360a409 Update documetation... 2016-11-01 17:07:55 -05:00
973065319c Introduced QR in Davidson 2016-10-18 19:29:50 +02:00
Emmanuel Giner
82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
693604d338 Improve parallel davidson 2016-10-07 00:42:03 +02:00
8c8a571399 Corrected bug in pseudo 2016-10-06 17:39:15 +02:00
41e69c56e5 HF_bitmask in cas definition 2016-09-30 15:34:59 +02:00
dc287d7fe2 Changed N_states 2016-09-24 02:05:54 +02:00