10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-01 02:45:29 +02:00
Commit Graph

22 Commits

Author SHA1 Message Date
0c190934a8 Format in pseudo 2017-12-01 13:27:34 +01:00
db0e74bf37 Replace subs by funcs in ZMQ 2017-11-29 17:28:55 +01:00
e4080ce676 Fixed CAS_SD 2017-11-28 18:20:26 +01:00
0df48e6b15 Cleaning 2017-11-27 11:28:16 +01:00
e55a1565e8 MPI test is OK 2017-11-23 10:35:13 +01:00
07c7804658 Fixed itegral8 in CASSD 2017-09-14 17:16:33 +02:00
05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +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
2e65943c0b Bug corrected in selection tasks 2017-04-14 12:04:21 +02:00
e0183e998c Fixed CASSD 2017-04-12 20:23:04 +02:00
1f96871534 Fixed memory bugs 2017-04-12 18:44:20 +02:00
7af4c3705b Fixed travis 2017-04-12 16:07:29 +02:00
a9f225ef89 Added delay in ZMQ 2017-04-10 16:43:17 +02:00
c22289ece5 Delay in zmq 2017-04-10 16:21:35 +02:00
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
7c8201a950 Added DDCI 2017-03-11 11:15:01 +01:00
9d2c209c05 target_pt2_ratio_cassd.irp.f 2017-02-14 15:44:39 +01:00
252e604e7b Dos2Unix 2017-01-13 13:18:59 +01:00
83ff5065b9 Corrected bug in CAS_SD 2016-11-15 17:40:14 +01:00
5e1b077576 CAS_SD_ZMQ works with is_in_wavefunction 2016-11-14 17:41:30 +01:00
8ef4332406 Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00