LCPQ
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quantum_package
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201 Commits

Author SHA1 Message Date
Anthony Scemama 87109fb96b Fixed EZFIO 2019-02-05 21:59:26 +01:00
Anthony Scemama 596cb71894 Fixed reading MOs 2018-05-07 23:49:46 +02:00
Anthony Scemama 9d1ab2848d Fixed linear-dep threshold 2018-01-08 18:26:51 +01:00
Anthony Scemama 12295ce7c0 Removed aligns 2017-11-27 10:58:32 +01:00
Anthony Scemama 334f165ff1 First MPI tests seem OK 2017-11-22 17:07:16 +01:00
Anthony Scemama 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
Anthony Scemama 561ce296d2 Faster four idx transformation 2017-10-13 17:32:40 +02:00
Anthony Scemama 06fc8cd8e1 Working on truncate_wf 2017-10-09 14:14:27 +02:00
Anthony Scemama cb1227a9a9 OK 2017-09-25 20:23:50 +02:00
Anthony Scemama 52e458602d Added Phi_S and Natural transition MOs with thibaudetienne 2017-09-14 19:34:42 +02:00
Anthony Scemama a5ff15f459 Introduced Phi_S 2017-09-13 16:51:46 +02:00
Anthony Scemama 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
Anthony Scemama 31efb20a18 Fixed mmap 2017-07-12 23:23:46 +02:00
Anthony Scemama 7842351f85 Fixed bug in mmap 2017-07-12 19:55:21 +02:00
Anthony Scemama c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
Anthony Scemama 7eb7e2134a Working on dressing 2017-06-20 19:26:14 +02:00
Anthony Scemama 22e08fa6d6 Fixed bug 2017-06-19 11:14:03 +02:00
Anthony Scemama 7b55cfad05 Cusp dressing almost OK 2017-06-16 15:35:52 +02:00
Anthony Scemama d56c998b2a Merge branch 'master' of github.com:pfloos/quantum_package into titou 2017-06-02 14:58:06 +02:00
Pierre-Francois Loos e15fbd2371 Almost working 2017-06-02 14:56:34 +02:00
Anthony Scemama 7f32fab829 Added quicksort 2017-05-05 10:21:31 +02:00
Anthony Scemama 73ce5610b3 heap sort 2017-05-05 00:19:33 +02:00
Anthony Scemama be00409eaf Fixed minor bugs 2017-05-02 16:43:55 +02:00
Anthony Scemama 23d7794109 Cleaned correlation_energy_ratio_max 2017-04-21 23:14:38 +02:00
Anthony Scemama 98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
Anthony Scemama 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
Anthony Scemama 225afd19e6 Tuning 2017-04-19 16:38:05 +02:00
Anthony Scemama b12e898b11 Fixed selection 2017-04-19 16:21:02 +02:00
Anthony Scemama 9b4131139b Fixed selection sort 2017-04-19 15:44:24 +02:00
Anthony Scemama 1ac36ab762 Accelerated selection 2017-04-19 15:31:12 +02:00
Anthony Scemama fd882fc0c9 Radix sort for negative numbers 2017-04-17 22:59:12 +02:00
Anthony Scemama bddd875af7 OpenMP davidson 2017-04-14 18:16:31 +02:00
Anthony Scemama 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
Anthony Scemama 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
Anthony Scemama e0183e998c Fixed CASSD 2017-04-12 20:23:04 +02:00
Anthony Scemama 1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
Anthony Scemama 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