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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
quantum_package/plugins
2016-12-05 09:28:04 +01:00
..
Alavi Epic merge for the doc... 2015-07-16 15:44:51 +02:00
All_singles Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
CAS_SD Updated FCI for S2 eig 2016-11-10 14:42:41 +01:00
CAS_SD_ZMQ threshold davidson = thres * 100 2016-12-05 09:28:04 +01:00
Casino Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
CASSCF Distributed PT2 2016-02-19 00:20:28 +01:00
CID Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
CID_SC2_selected Distributed PT2 2016-02-19 00:20:28 +01:00
CID_selected Distributed PT2 2016-02-19 00:20:28 +01:00
CIS Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
CISD Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
CISD_SC2_selected Distributed PT2 2016-02-19 00:20:28 +01:00
CISD_selected Distributed PT2 2016-02-19 00:20:28 +01:00
DDCI_selected Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
DensityMatrix Fix README and graphiz 2015-07-16 10:40:57 +02:00
DFT_Utils Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
Dressed_Ref_Hamiltonian Added OVB_effective_Hamiltonian 2016-02-17 12:22:45 +01:00
FCIdump Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
FOBOCI logical comparisons with .eqv. 2016-11-14 19:33:17 +01:00
Full_CI Moved threshold_perturbation_pt2 2016-11-10 14:24:54 +01:00
Full_CI_ZMQ threshold davidson = thres * 100 2016-12-05 09:28:04 +01:00
Generators_CAS --amend 2016-09-22 12:15:20 +02:00
Generators_full FIxed Davidson 2016-09-25 22:14:17 +02:00
Generators_restart --amend 2016-09-22 12:15:20 +02:00
Hartree_Fock Merge branch 'LCPQ-master' 2016-09-22 12:19:43 +02:00
loc_cele logical comparisons with .eqv. 2016-11-14 19:33:17 +01:00
Molden merge with LCPQ 2016-07-06 16:15:47 +02:00
MP2 Converge MRCC to 1.e-6 2016-11-17 23:28:37 +01:00
mrcc_selected Accelerated MRSC2 2016-11-30 21:20:36 +01:00
MRCC_Utils Added missing file 2016-12-02 13:24:58 +01:00
mrcepa0 Restored symmetrization 2016-11-30 11:32:40 +01:00
MRPT Cleaned MRPT 2016-11-04 22:31:55 +01:00
MRPT_Utils Moved MRPT_Utils 2016-11-30 17:02:28 +01:00
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 Moved threshold_perturbation_pt2 2016-11-10 14:24:54 +01:00
Properties Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Psiref_CAS Add read_wf to overwrite_with_cas 2016-10-11 09:44:28 +02:00
Psiref_threshold Fixed mrcc_selected 2016-11-29 17:54:10 +01:00
Psiref_Utils Corrected bug for multi-state MRCC 2016-11-15 10:32:57 +01:00
QmcChem Fixed Pseudo and dummy atoms 2016-11-29 16:43:36 +01:00
qmcpack merge with LCPQ 2016-07-06 16:15:47 +02:00
Selectors_CASSD Fixed selection slave 2016-11-16 15:18:24 +01:00
Selectors_full Introduced PT2 energy denomitator provider 2016-11-11 23:07:58 +01:00
Selectors_no_sorted Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
SingleRefMethod Added target_pt2_qmc 2015-10-19 17:28:08 +02:00