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quantum_package
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31 Commits

Author SHA1 Message Date
Emmanuel Giner edd9add59f fixed bug in FOBOSCF 2019-06-28 00:16:47 +02:00
Emmanuel Giner ef85dcd5b1 FOBOCI compiles 2019-06-27 23:38:05 +02:00
Anthony Scemama 12295ce7c0 Removed aligns 2017-11-27 10:58:32 +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 eed7cc8c14 Fixed 2017-09-13 09:06:32 +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 40d5274dae logical comparisons with .eqv. 2016-11-14 19:33:17 +01:00
Anthony Scemama a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner 124d918021 forgotten files 2016-11-02 16:01:01 +01:00
Emmanuel Giner bd91472407 selected integrals is ok 2016-10-12 21:29:15 +02:00
Emmanuel Giner 82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
Anthony Scemama 2b5c93a58a Fixed tests 2016-10-07 19:45:25 +02:00
Anthony Scemama 18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
Anthony Scemama 9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00
Anthony Scemama 98059e87f5 Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
Anthony Scemama 342927be90 Rewrote s2 2016-09-17 00:13:04 +02:00
Emmanuel Giner a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
Anthony Scemama 67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package 
Conflicts:
	config/ifort.cfg
	plugins/FOBOCI/H_apply_dressed_autonom.irp.f
 2016-05-13 10:25:50 +02:00
Anthony Scemama 0821e76995 Extract CAS 2016-04-11 10:39:27 +02:00
Emmanuel Giner 80cf1472ca added the two body dm alpha beta 2016-04-04 17:28:49 +02:00
Emmanuel Giner 470a6d51c9 rm FOBOCI/H_apply_dressed_autonom_bis.irp.f 2016-03-14 16:21:05 +01:00
Emmanuel Giner f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner 4cef44732e Program FOBO-SCF works 2016-03-14 16:01:55 +01:00
Emmanuel Giner ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
Emmanuel Giner 518520d619 Changes in FOBOCI 2016-02-19 17:32:35 +01:00
Anthony Scemama 20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner 87ae288904 Modifications of do_double_exc in generate_h_apply 2016-02-18 17:06:22 +01:00
Emmanuel Giner 8f5ba570ea Comments of Anthony taken into account 2016-02-18 11:33:26 +01:00
Emmanuel Giner bc6c26fb73 Add the FOBOCI routines 2016-02-17 17:15:54 +01:00