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Commit Graph

22 Commits

Author SHA1 Message Date
9103c6cf52 Fixed multi-state 2018-01-10 18:55:08 +01:00
864a2955e1 capitalize_ascii 2017-12-18 14:07:17 +01:00
9196d3064e Removed ZMQ in 4idx (temporary) 2017-12-18 11:26:38 +01:00
a8254ef73c Removed ZMQ_PUSH 2017-12-18 11:05:12 +01:00
660e87bb30 Fixed one-body DM 2017-12-08 17:02:26 +01:00
514b13bc2f Introduced put/get in OCaml 2017-11-26 23:47:19 +01:00
a5ff15f459 Introduced Phi_S 2017-09-13 16:51:46 +02:00
840fe12c9d Fixed JM-MRPT2 2017-05-31 19:03:49 +02:00
b236949b9c Fixed density_matrix 2017-05-17 22:48:24 +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
93f750d38f Fixed density matrix 2017-04-07 18:01:57 +02:00
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
7cb17e0a48 Super fast density matrix 2017-03-13 12:27:13 +01:00
3e37fcd12b Wf analyzis 2016-12-19 13:27:16 +01:00
Emmanuel Giner
dbf894a99a mrpt new with multi state version 2016-09-01 17:43:33 +02:00
Emmanuel Giner
a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
Emmanuel Giner
19e276fc0d added the mulliken and hyperfine coupling constants analysis 2016-02-16 18:32:53 +01:00
e85a5927a1 Natural orbitals using SVD 2015-12-08 13:24:43 +01:00
61bcd8c103 Eigenvalues are now printed with the correct sign 2015-11-26 15:00:02 +01:00
007e234997 bitstring_to_list_ab 2015-11-20 19:51:56 +01:00
Thomas Applencourt
bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00