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Commit Graph

71 Commits

Author SHA1 Message Date
1c3d8f6a09 Fixed bug in u0Hu0 2017-05-15 12:33:41 +02:00
bdd1985ded Commented out sqrt(N) algorithm 2017-05-11 17:28:27 +02:00
7801c57de9 Fixed bug in selection 2017-05-11 10:56:33 +02:00
e1b090b76b Fixed selection 2017-05-10 20:42:14 +02:00
859aa648fc Accelerated selection : no more O(N2) 2017-05-10 15:06:03 +02:00
7f32fab829 Added quicksort 2017-05-05 10:21:31 +02:00
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
1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
1f96871534 Fixed memory bugs 2017-04-12 18:44:20 +02:00
174144f357 pt2_stoch 2017-04-12 15:08:41 +02:00
010afbc4f6 Perturbative triples deactivated 2017-03-17 12:17:05 +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
d1507c937a Optimized selection 2017-02-01 20:49:21 +01:00
b6b8f7bcba Accelerated selection 2017-02-01 18:57:20 +01:00
f56246b456 Merge branch 'master' of github.com:scemama/quantum_package 2017-02-01 11:29:38 +01:00
cdd59910ff Corrected for use with new irpf90 2017-01-31 21:48:47 +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
042024f424 teeth filling 2017-01-18 08:42:17 +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
fb1fa1af38 hard-coded fragmentation of first generators 2017-01-12 15:09:27 +01:00
Yann Garniron
aebc386a3e removed selection_single 2016-11-21 13:45:32 +01:00
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
Yann Garniron
71c84f78f1 cleaning + microlisted splash_pq 2016-10-04 15:08:13 +02:00
Yann Garniron
77f34c67ad some cleaning 2016-10-04 09:52:41 +02:00
80805e7abc N_det_generators <= N_det_selectors 2016-09-27 09:28:34 +02:00
72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
Yann Garniron
e78f316936 changed phasemask representation 2016-09-08 17:34:56 +02:00
Yann Garniron
90b84581b0 enforced electron pair ban 2016-09-08 15:22:09 +02:00
Yann Garniron
2b35d4b863 working debug version 2016-09-08 10:12:28 +02:00
Yann Garniron
497a6a0f29 removed prints 2016-09-05 17:18:01 +02:00
Yann Garniron
18084047e4 compiles - does not work 2016-09-05 17:16:09 +02:00
Yann Garniron
db3c8bb87b init - not working 2016-09-01 14:43:13 +02:00
ff2dcf069e Multiple generators per task 2016-08-03 00:18:53 +02:00