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94f01c0892
quantum_package/plugins/MRPT_Utils
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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
..
density_matrix_based.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
energies_cas.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
excitations_cas.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
EZFIO.cfg Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
fock_like_operators.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
give_2h2p.irp.f Moved MRPT_Utils 2016-11-30 17:02:28 +01:00
H_apply.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
MRMP2_density.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
mrpt_dress.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
mrpt_utils.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
NEEDED_CHILDREN_MODULES Moved MRPT_Utils 2016-11-30 17:02:28 +01:00
new_way_second_order_coef.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
new_way.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
psi_active_prov.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
pt2_new.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
README.rst Moved MRPT_Utils 2016-11-30 17:02:28 +01:00
second_order_new_2p.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
second_order_new.irp.f Bugs to fix (#50) 2017-04-20 08:36:11 +02:00
utils_bitmask.irp.f Moved MRPT_Utils 2016-11-30 17:02:28 +01:00

README.rst 

==========
MRPT_Utils
==========

Needed Modules
==============
.. Do not edit this section It was auto-generated
   .. by the `update_README.py` script.
      Documentation
=============
.. Do not edit this section It was auto-generated
   .. by the `update_README.py` script.