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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
quantum_package/plugins/DFT_Utils
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
..
angular.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
functional.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
grid_density.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
integration_3d.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
integration_radial.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
NEEDED_CHILDREN_MODULES begin DFT in qp 2016-04-17 23:30:04 +02:00
routines_roland.irp.f begin DFT in qp 2016-04-17 23:30:04 +02:00
test_integration_3d_density.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00