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quantum_package
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45 Commits

Author SHA1 Message Date
Anthony Scemama 87109fb96b Fixed EZFIO 2019-02-05 21:59:26 +01:00
Anthony Scemama b88a0eac78 Removed output variables 2018-01-05 14:38:32 +00:00
Anthony Scemama fa58b656f8 Fixed AOs to MOs 2017-09-11 23:48:52 +02:00
Anthony Scemama badf770d2b Fixed travis 2017-06-03 00:21:42 +02:00
Anthony Scemama 673747d530 Changed Primitive.ml into GaussianPrimitive.ml 2017-05-31 23:47:18 +02:00
Anthony Scemama 840fe12c9d Fixed JM-MRPT2 2017-05-31 19:03:49 +02:00
Anthony Scemama 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
Anthony Scemama 1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
Anthony Scemama 93f750d38f Fixed density matrix 2017-04-07 18:01:57 +02:00
Anthony Scemama f5903b960c Debug in davidson 2017-04-01 00:14:09 +02:00
Anthony Scemama 2fe656d418 Cochonneries 2017-01-16 16:31:49 +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
Anthony Scemama d00c312361 Moved MRPT_Utils 2016-11-30 17:02:28 +01:00
Anthony Scemama b97ca19a8c Made MRPT_Utils a core module 2016-11-11 23:12:48 +01:00
Anthony Scemama ea36e3aa28 Cleaned MRPT 2016-11-04 22:31:55 +01:00
Anthony Scemama e8e35c8215 Corrected S2 bug in Davidson of MRCC 2016-11-04 18:03:32 +01:00
Anthony Scemama 225c1f607e Manu changes 2016-11-04 17:34:05 +01:00
Anthony Scemama a592143744 Working on mrpt 2016-11-03 12:05:19 +01:00
Anthony Scemama e17e530ce1 Now compiles with gfortran 2016-11-02 23:55:19 +01:00
Anthony Scemama a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner d13853691a conflicts minimized for merge 2016-11-02 17:39:39 +01:00
Emmanuel Giner 124d918021 forgotten files 2016-11-02 16:01:01 +01:00
Emmanuel Giner 82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
Emmanuel Giner 50d1f364e0 Phase problem fixed 2016-09-20 12:04:48 +02:00
Emmanuel Giner 376e4940db second order works for 2p 2016-09-19 18:06:34 +02:00
Emmanuel Giner c6b7acbc4e definitive version for the second order of 1h2p and 2h1p 2016-09-19 13:38:37 +02:00
Emmanuel Giner a73461035f second order ok for 2h1p 2016-09-18 20:53:28 +02:00
Emmanuel Giner fbb1409b35 second order for 1h2p with mono excitations 2016-09-18 19:46:13 +02:00
Emmanuel Giner c2e04c647c Interaction with Dyall Hamiltonian for the third order 2016-09-15 21:21:41 +02:00
Emmanuel Giner 8a94e0e972 working on second order corrections with multi parentage 2016-09-15 18:34:07 +02:00
Emmanuel Giner 0ebfef5233 new way works for the 1h2p 2016-09-11 13:13:46 +02:00
Emmanuel Giner 8ad7a5c82f merging with new way 2016-09-10 17:00:34 +02:00
Emmanuel Giner 156cbbdb27 New way pt2 is ok for 2h1p 2016-09-10 16:51:09 +02:00
Emmanuel Giner 9a152ca037 Beginning new way for computing pt2 2016-09-10 12:32:33 +02:00
Emmanuel Giner 9121d1a604 corrected bugs in fock for MRPT 2016-09-08 15:48:52 +02:00
Emmanuel Giner a6dced35ac strange things in MRPT 2016-09-08 12:28:02 +02:00
Emmanuel Giner d5a76190ca Good Dyall Hamiltonian 2016-09-07 14:49:52 +02:00
Emmanuel Giner dbf894a99a mrpt new with multi state version 2016-09-01 17:43:33 +02:00
Emmanuel Giner 6ebeae0a10 MRPT2 new with separated classes 2016-08-30 18:10:44 +02:00
Emmanuel Giner 8aebbd02cc New PT2 with dressed matrix is working on H2 2016-08-30 14:10:52 +02:00
Emmanuel Giner 3f11982d10 minor bug fixed in new mrpt2 2016-08-26 20:06:43 +02:00
Emmanuel Giner 0075d01bd9 New perturbation theory is working 2016-08-26 18:00:49 +02:00
Emmanuel Giner 78254c68c9 Formally finished to code the MRPT_Utils 2016-08-24 16:43:01 +02:00