Emmanuel Giner 3e12b2f359 Handling of two different mo and ao integrals map

2017-04-17 12:41:00 +02:00

..

Alavi

Epic merge for the doc...

2015-07-16 15:44:51 +02:00

All_singles

Merge branch 'master' into master

2017-01-19 16:10:32 -06:00

analyze_wf

Inactives deactivated in MRCC

2017-04-13 00:47:44 +02:00

CAS_SD

Merge pull request #176 from scemama/master

2016-11-16 18:15:01 -06:00

CAS_SD_ZMQ

merged with toto

2017-04-13 16:27:08 +02:00

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

core_integrals

Trying to handle two sets of integrals

2017-04-15 19:15:10 +02:00

DDCI_selected

minor modifs in FOBOCI

2017-03-20 16:21:00 +01:00

DensityMatrix

Fix README and graphiz

2015-07-16 10:40:57 +02:00

DFT_Utils

Handling of two different mo and ao integrals map

2017-04-17 12:41:00 +02:00

Dressed_Ref_Hamiltonian

Added OVB_effective_Hamiltonian

2016-02-17 12:22:45 +01:00

FCIdump

debugging FOBOCI

2017-03-16 21:21:27 +01:00

FOBOCI

minor modifs in FOBOCI

2017-03-20 16:21:00 +01:00

Full_CI

Minor changes

2017-03-20 17:27:23 +01:00

Full_CI_ZMQ

merged with toto

2017-04-13 16:27:08 +02:00

Generators_CAS

Fixed the perturbation with psi_ref instead of psi_det

2016-11-25 23:07:45 +01:00

Generators_full

Update documetation...

2016-11-01 17:07:55 -05:00

Generators_restart

Update documetation...

2016-11-01 17:07:55 -05:00

Hartree_Fock

Localized MOs

2017-03-20 12:11:54 +01:00

Integrals_erf

Handling of two different mo and ao integrals map

2017-04-17 12:41:00 +02:00

Integrals_restart_DFT

Handling of two different mo and ao integrals map

2017-04-17 12:41:00 +02:00

Kohn_Sham

KS LDA is okay

2017-04-14 17:33:35 +02:00

loc_cele

debugging FOBOCI

2017-03-16 21:21:27 +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

Fixed travis

2017-04-12 16:07:29 +02:00

MRCC_Utils

merged with toto

2017-04-13 16:27:08 +02:00

mrcepa0

merged with toto

2017-04-13 16:27:08 +02:00

MRPT

minor modifs

2017-03-27 15:28:20 +02:00

MRPT_Utils

fixed the factor 2 in lebedev

2017-04-13 18:32:14 +02:00

mrsc2_no_amp

Repaired selection

2017-01-30 09:38:04 +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

merged files

2017-03-20 16:34:57 +01:00

Properties

pedantic changes

2017-04-12 19:29:21 +02:00

Psiref_CAS

minor modifs

2017-03-27 15:29:19 +02:00

Psiref_threshold

MRCC_selected

2016-12-29 22:00:41 +01:00

Psiref_Utils

Memory in Davidson

2017-02-27 12:31:41 +01:00

QmcChem

Minor changes

2016-12-09 15:52:55 +01:00

qmcpack

Update qp_convert_qmcpack_to_ezfio.py

2016-11-04 16:00:47 -05:00

SCF_density

Added SCF_density

2017-03-16 21:21:45 +01:00

Selectors_CASSD

Fixed selection slave

2016-11-16 15:18:24 +01:00

Selectors_full

Merge pull request #176 from scemama/master

2016-11-16 18:15:01 -06:00

Selectors_no_sorted

Merge pull request #176 from scemama/master

2016-11-16 18:15:01 -06:00

SingleRefMethod

Added target_pt2_qmc

2015-10-19 17:28:08 +02:00

Slater_rules_DFT

Handling of two different mo and ao integrals map

2017-04-17 12:41:00 +02:00