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Commit Graph

330 Commits

Author SHA1 Message Date
ce623221cd Reduced stask size 2017-05-18 15:05:36 +02:00
ea70831a90 Fixed assert 2017-05-18 14:36:06 +02:00
b236949b9c Fixed density_matrix 2017-05-17 22:48:24 +02:00
05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
3d51dde718 ASSERT Fixed 2017-05-16 15:32:48 +02:00
767074ab95 Added runtime checks 2017-05-16 09:17:16 +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
cbafcb5f55 Restored PUSH/PULL 2017-05-09 21:34:01 +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
cbf8c54d70 Parallelization of Davidson 2017-04-19 19:45:18 +02:00
69a747fde0 Tuned N_int 2017-04-19 13:06:54 +02:00
dc5e5f024d fixed Davidson 2017-04-18 16:25:37 +02:00
6b49eb5906 Fixed Davidson 2017-04-18 15:27:26 +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
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
9d3d843bc7 Debugged Davidson for large Ndet 2017-04-16 01:28:35 +02:00
fd6af192b2 Davidson OK 2017-04-15 01:07:38 +02:00
7a09448f62 OpenMP davidson 2017-04-14 18:11:02 +02:00
923eec3c25 OpenMP davidson 2017-04-14 16:49:08 +02:00
3a824d5d0a New Davidson OK 2017-04-14 15:04:29 +02:00
2e65943c0b Bug corrected in selection tasks 2017-04-14 12:04:21 +02:00
77f38a94a2 working on davidson 2017-04-14 11:09:55 +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
7af4c3705b Fixed travis 2017-04-12 16:07:29 +02:00
d89cbacca5 Compiles with gfortran 2017-04-12 15:05:48 +02:00
93f750d38f Fixed density matrix 2017-04-07 18:01:57 +02:00
7c8506386f Same spin OK 2017-04-02 16:42:32 +02:00
f5903b960c Debug in davidson 2017-04-01 00:14:09 +02:00
d8b5cd06a6 Optimized get_spin_single_excitations 2017-03-30 15:26:29 +02:00
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
2cd4a513dc Accelerated Davidson MRCC 2017-03-23 15:41:27 +01:00
05c88a79ba MRCC optimizations 2017-03-23 15:13:11 +01:00
b4d6779d8c Super fast density matrix 2017-03-13 12:38:22 +01:00
7cb17e0a48 Super fast density matrix 2017-03-13 12:27:13 +01:00
7c8201a950 Added DDCI 2017-03-11 11:15:01 +01:00
0aadde30a0 OMP atomic 2017-03-06 18:55:53 +01:00
9afc82c878 Less pressure on qp_run when ading tasks 2017-02-28 22:43:59 +01:00
cc53cff932 Print nb occ patterns 2017-02-27 21:44:28 +01:00
c390ee3266 Format in print 2017-02-13 00:04:03 +01:00
9354d7f5f1 Fixed many bugs 2017-02-10 03:24:12 +01:00
67f8fc8e3e Parallelized make_s2_eigenfunction 2017-02-09 20:32:00 +01:00
ca6672c250 Removed PUSH/PULL 2017-02-01 21:46:20 +01:00