Anthony Scemama 3adf8cdcb7 Accelerated MRSC2

2016-11-30 21:20:36 +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

Fixed Travis

2016-11-30 18:07:14 +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

Fixed Travis

2016-11-30 18:07:14 +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

Accelerated MRSC2

2016-11-30 20:57:24 +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 pull request #167 from scemama/master

2016-06-06 23:30:11 +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