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quantum_package/plugins
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Anthony Scemama b91c9ebad1
Merge Anouar (#69) 
* Converter for Pyscf

* Scripts to read integrals and metadata and generates fake ezfio

* update README

* Trying to fix jbuilder bug in OCaml installation

* Do AO->MO  transformation from pyscf in QP

* Optimization of reader due to format creux

* Optimization of reader due to format creux 2
2018-05-07 12:06:25 +02:00
..
All_singles Python2 2018-05-02 19:52:23 +02:00
analyze_wf analyze_wf 2018-04-09 18:34:45 +02:00
Bk Bk 2018-03-07 19:01:19 +01:00
CAS_SD_ZMQ Moved DavidsonDressed in plugins 2018-02-19 15:14:17 +01:00
Casino Moved DavidsonDressed in plugins 2018-02-19 15:14:17 +01:00
CID Python2 2018-05-02 19:52:23 +02:00
CID_SC2_selected Merged scemama-master 2017-04-20 19:18:16 +02:00
CID_selected Python2 2018-05-02 19:52:23 +02:00
CIS Python2 2018-05-02 19:52:23 +02:00
CISD Python2 2018-05-02 19:52:23 +02:00
CISD_SC2_selected Python2 2018-05-02 19:52:23 +02:00
CISD_selected Python2 2018-05-02 19:52:23 +02:00
DavidsonDressed Multistate dressing OK 2018-03-23 13:47:47 +01:00
DensityMatrix Removed aligns 2017-11-27 10:58:32 +01:00
DFT_Utils Revert "merge with main branch" 2017-04-20 08:48:06 +02:00
dress_zmq analyze_wf 2018-04-09 18:34:45 +02:00
Dressed_Ref_Hamiltonian Added OVB_effective_Hamiltonian 2016-02-17 12:22:45 +01:00
FCIdump Merged scemama-master 2017-04-20 19:18:16 +02:00
FOBOCI Python2 2018-05-02 19:52:23 +02:00
FourIdx Fixed Slater's Rules 2017-10-05 18:48:38 +02:00
Full_CI Python2 2018-05-02 19:52:23 +02:00
Full_CI_ZMQ Added barycentric PT 2018-04-12 15:49:41 +02:00
Full_CI_ZMQ_GPI2 Working on GPI2 2017-07-22 13:33:28 +02:00
Generators_CAS Comment to clarify Selectors_CASSD 2018-02-28 16:12:46 +01:00
Generators_full Fixed multi-state 2018-01-10 18:55:08 +01:00
Generators_restart Fixed travis 2018-01-05 18:15:34 +01:00
GPI2 Fixes #223 2018-01-12 21:42:37 +01:00
Hartree_Fock Merge branch 'master' of github.com:scemama/quantum_package 2018-01-10 19:11:08 +01:00
Hartree_Fock_SlaterDressed Removed aligns 2017-11-27 10:58:32 +01:00
loc_cele Modifs Manus 2017-10-27 12:20:00 +02:00
Molden Merged scemama-master 2017-04-20 19:18:16 +02:00
MP2 Python2 2018-05-02 19:52:23 +02:00
MR_wf_analysis Modifs Manus 2017-10-27 12:20:00 +02:00
mrcc_sto Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory 2018-03-05 17:26:43 +01:00
MRCC_Utils Python2 2018-05-02 19:52:23 +02:00
mrcepa0 Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory 2018-03-05 17:26:43 +01:00
MRPT Moved DavidsonDressed in plugins 2018-02-19 15:14:17 +01:00
MRPT_Utils Python2 2018-05-02 19:52:23 +02:00
Orbital_Entanglement Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f. 2016-02-12 12:27:13 +01:00
OVB added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
OVB_effective_Hamiltonian Added OVB_effective_Hamiltonian 2016-02-17 12:22:45 +01:00
Perturbation Python2 2018-05-02 19:52:23 +02:00
Properties Moved DavidsonDressed in plugins 2018-02-19 15:14:17 +01:00
Psiref_CAS Fixed Travis 2018-02-27 19:13:31 +01:00
Psiref_Utils Added Bk module 2018-03-05 17:04:26 +01:00
pyscf Merge Anouar (#69) 2018-05-07 12:06:25 +02:00
QMC Merge Anouar (#69) 2018-05-07 12:06:25 +02:00
read_integral Merge Anouar (#69) 2018-05-07 12:06:25 +02:00
Selectors_CASSD Comment to clarify Selectors_CASSD 2018-02-28 16:12:46 +01:00
Selectors_full Removed output variables 2018-01-05 14:38:32 +00:00
Selectors_no_sorted Fixed travis 2018-01-05 18:15:34 +01:00
Selectors_Utils Removed output variables 2018-01-05 14:38:32 +00:00
shiftedbk Added barycentric PT 2018-04-12 15:49:41 +02:00
SingleRefMethod Merged scemama-master 2017-04-20 19:18:16 +02:00
Symmetry Fixed travis 2018-01-05 18:15:34 +01:00