Commit Graph

10 Commits

Author SHA1 Message Date
Emmanuel Giner edd9add59f fixed bug in FOBOSCF 2019-06-28 00:16:47 +02:00
Emmanuel Giner b447da300e Modifs Manus 2017-10-27 12:20:00 +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
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 a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
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 bc6c26fb73 Add the FOBOCI routines 2016-02-17 17:15:54 +01:00