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Commit Graph

3086 Commits

Author SHA1 Message Date
c9cf03479a Merge some changes 2017-04-20 18:38:31 +02:00
20f2fff7b2 Merge scemama 2017-04-20 18:04:51 +02:00
5b8e54825a CRLF 2017-04-20 17:50:43 +02:00
a129ab0c73 Fixes before merge 2017-04-20 17:35:50 +02:00
Anthony Scemama
040c1b70fd Merge pull request #188 from LCPQ/revert-186-master
Revert "merge with main branch"
2017-04-20 08:58:30 +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
a9414b4a64 Better load balancing in Davidson 2017-04-19 20:46:09 +02:00
9957279967 Better load balancing in Davidson 2017-04-19 20:22:37 +02:00
a28a9d7d33 Better load balancing in Davidson 2017-04-19 20:00:00 +02:00
cbf8c54d70 Parallelization of Davidson 2017-04-19 19:45:18 +02:00
27d07d7676 Fixed distributed Davdison 2017-04-19 16:44:34 +02:00
414dda4550 Merge branch 'master' of github.com:scemama/quantum_package 2017-04-19 16:38:15 +02:00
225afd19e6 Tuning 2017-04-19 16:38:05 +02:00
b12e898b11 Fixed selection 2017-04-19 16:21:02 +02:00
d09329f0ff Fixed selection 2017-04-19 15:56:04 +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
69a747fde0 Tuned N_int 2017-04-19 13:06:54 +02:00
48f51a71ce Fixed Davidson 2017-04-19 12:24:09 +02:00
dd59338083 Working on davidson 2017-04-19 12:08:37 +02:00
0af043390c Tuned davidson 2017-04-18 18:55:51 +02:00
b4aef21b50 Tuned davidson 2017-04-18 18:41:07 +02:00
df95c1af1c Corrected memory leak in Davidson 2017-04-18 18:22:47 +02:00
6d3a801d0e Parallelization of Davidson 2017-04-18 16:46:08 +02:00
dc5e5f024d fixed Davidson 2017-04-18 16:25:37 +02:00
6b49eb5906 Fixed Davidson 2017-04-18 15:27:26 +02:00
ae0815bfac Removed CSC array 2017-04-18 14:52:23 +02:00
fd2f7f3447 Changed defaults in Davidson 2017-04-18 00:32:22 +02:00
3b2d23c745 Fixed CSC 2017-04-18 00:18:59 +02:00
a888564851 CSC storage for singles alpha 2017-04-18 00:17:16 +02:00
9e454d267b CSC storage for singles alpha 2017-04-18 00:02:01 +02:00
fd882fc0c9 Radix sort for negative numbers 2017-04-17 22:59:12 +02:00
Emmanuel Giner
34ae353740 Merge pull request #186 from eginer/master
merge with main branch
2017-04-17 12:40:12 +02:00
Emmanuel Giner
3e12b2f359 Handling of two different mo and ao integrals map 2017-04-17 12:41:00 +02:00
dc2481c966 Less memory in Davdison 2017-04-17 03:58:02 +02:00
30d529aeb2 Less memory in Davdison 2017-04-17 02:54:19 +02:00
04e9918b90 Davidson ZMQ OK 2017-04-17 01:36:16 +02:00
Emmanuel Giner
bf2e02dc9d beginning to clean erf integrals 2017-04-16 22:49:38 +02:00
d72440a44c Working on Davdison 2017-04-16 22:23:11 +02:00
c30bdd34b8 fixed Davidson 2017-04-16 12:08:12 +02:00
957fa694e2 Debugged Davidson for large Ndet 2017-04-16 03:24:03 +02:00
9d3d843bc7 Debugged Davidson for large Ndet 2017-04-16 01:28:35 +02:00
Emmanuel Giner
1bb2d5ebcd Trying to handle two sets of integrals 2017-04-15 19:15:10 +02:00
fd6af192b2 Davidson OK 2017-04-15 01:07:38 +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
54abf1ddc4 Beginning logn range integrals 2017-04-14 19:23:12 +02:00
Emmanuel Giner
63b59f7d30 med 2017-04-14 19:10:18 +02:00
Emmanuel Giner
04bb08be96 mend 2017-04-14 19:09:50 +02:00