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quantum_package/plugins
History
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