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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-26 06:14:43 +01:00
Commit Graph

211 Commits

Author SHA1 Message Date
ff37982d15 A lot of cleaning 2018-10-19 17:08:38 +02:00
5b6067ea2f Cleaning plugins 2018-10-19 11:32:58 +02:00
fc01113383 Fixed quicksort openmp 2018-10-15 14:49:08 +02:00
b3d17a6479 Fixed quicksort openmp 2018-10-15 12:16:21 +02:00
2a54a2e449 Improved sort 2018-10-05 10:15:53 +02:00
152ba01c17 Optimized Davidson 2018-10-04 00:29:30 +02:00
6d05caffd5 Memory model 2018-06-08 21:37:08 +02:00
e4dfaa20bd Minor fix 2018-05-23 13:18:01 +02:00
ab0d5640db Fixed segfault 2018-05-17 17:21:42 +02:00
cfaebcfe99 Removed print 2018-05-09 09:44:38 +02:00
8461e74ed0 Fixed reading MOs 2018-05-07 23:30:32 +02:00
c9865c6fde Cleaning in mmap 2018-05-07 15:52:14 +02:00
9d1ab2848d Fixed linear-dep threshold 2018-01-08 18:26:51 +01:00
12295ce7c0 Removed aligns 2017-11-27 10:58:32 +01:00
334f165ff1 First MPI tests seem OK 2017-11-22 17:07:16 +01:00
c63d4255d7 Added exrtapolation 2017-11-21 15:40:04 +01:00
Emmanuel Giner
301b459f1b Merge http://github.com/scemama/quantum_package 2017-10-27 12:21:45 +02:00
Emmanuel Giner
b447da300e Modifs Manus 2017-10-27 12:20:00 +02:00
561ce296d2 Faster four idx transformation 2017-10-13 17:32:40 +02:00
06fc8cd8e1 Working on truncate_wf 2017-10-09 14:14:27 +02:00
cb1227a9a9 OK 2017-09-25 20:23:50 +02:00
52e458602d Added Phi_S and Natural transition MOs with thibaudetienne 2017-09-14 19:34:42 +02:00
a5ff15f459 Introduced Phi_S 2017-09-13 16:51:46 +02:00
26c03c052f N_int_max changed 2017-08-12 14:49:16 +02:00
Anthony Scemama
f3b2bea214 Merged QMC modules (#208)
* Fixed mmap

* Truncated wf a la QMC=Chem

* Merged QmcChem and qmcpack modules
2017-07-12 23:58:45 +02:00
31efb20a18 Fixed mmap 2017-07-12 23:23:46 +02:00
7842351f85 Fixed bug in mmap 2017-07-12 19:55:21 +02:00
c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
7eb7e2134a Working on dressing 2017-06-20 19:26:14 +02:00
22e08fa6d6 Fixed bug 2017-06-19 11:14:03 +02:00
7b55cfad05 Cusp dressing almost OK 2017-06-16 15:35:52 +02:00
d56c998b2a Merge branch 'master' of github.com:pfloos/quantum_package into titou 2017-06-02 14:58:06 +02:00
e15fbd2371 Almost working 2017-06-02 14:56:34 +02:00
7f32fab829 Added quicksort 2017-05-05 10:21:31 +02:00
73ce5610b3 heap sort 2017-05-05 00:19:33 +02:00
be00409eaf Fixed minor bugs 2017-05-02 16:43:55 +02:00
23d7794109 Cleaned correlation_energy_ratio_max 2017-04-21 23:14:38 +02:00
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