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Code Releases Activity
qp2/src
History
Emmanuel Giner d7b2714521 alpha beta 2rdm work for openmp
2020-03-20 20:32:16 +01:00
..
ao_basis
Develop (#15)
2019-03-07 16:29:06 +01:00
ao_one_e_ints
Renamed disk_access_nuclear_repulsion
2019-07-23 14:54:03 +02:00
ao_two_e_erf_ints
added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f
2019-05-27 15:17:10 +02:00
ao_two_e_ints
Removed test in reverse
2019-05-27 12:08:31 +02:00
aux_quantities
added the definition of the input density in the AO basis
2019-04-09 00:10:01 +02:00
becke_numerical_grid
changed some radiis for DFT
2019-08-30 20:00:29 +02:00
bitmask
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
casscf
added EZFIO.cfg and test file for casscf
2019-10-28 16:11:23 +01:00
cipsi
Cleaning in CIPSI
2020-03-07 11:41:08 +01:00
cis
First python3 3 working installation
2020-03-17 18:02:29 +01:00
cisd
First python3 3 working installation
2020-03-17 18:02:29 +01:00
davidson
Message for S2 eigenvalues
2020-03-17 16:14:55 +01:00
davidson_dressed
Initial commit
2019-01-25 11:39:31 +01:00
davidson_undressed
Initial commit
2019-01-25 11:39:31 +01:00
density_for_dft
beginning the cleaning of two_body_rdm
2020-03-18 15:13:49 +01:00
determinants
only active and full 2 rdms are ok
2020-03-19 15:57:49 +01:00
dft_keywords
Develop (#10)
2019-02-22 19:19:58 +01:00
dft_one_e
First python3 3 working installation
2020-03-17 18:02:29 +01:00
dft_utils_in_r
changed some radiis for DFT
2019-08-30 20:00:29 +02:00
dft_utils_one_e
Merge Master (#69)
2019-10-21 16:45:00 +02:00
dressing
Initial commit
2019-01-25 11:39:31 +01:00
dummy
Develop (#15)
2019-03-07 16:29:06 +01:00
electrons
Initial commit
2019-01-25 11:39:31 +01:00
ezfio_files
Merge pull request #76 from QuantumPackage/features_emsl
2020-02-12 14:39:15 -06:00
fci
Fixed test file
2020-02-05 16:49:59 +01:00
functionals
Develop (#15)
2019-03-07 16:29:06 +01:00
generators_cas
Fixed small bugs
2019-06-27 23:46:30 +02:00
generators_full
Initial commit
2019-01-25 11:39:31 +01:00
hartree_fock
Fixing tests
2020-02-05 14:27:28 +01:00
iterations
Printing of components of energy:
2019-06-05 15:38:05 +02:00
kohn_sham
Develop (#10)
2019-02-22 19:19:58 +01:00
kohn_sham_rs
Fixing tests
2020-02-05 13:11:04 +01:00
mo_basis
state average works
2019-10-25 17:31:09 +02:00
mo_guess
Initial commit
2019-01-25 11:39:31 +01:00
mo_one_e_ints
Mono -> Single
2019-02-04 23:51:09 +01:00
mo_two_e_erf_ints
Initial commit
2019-01-25 11:39:31 +01:00
mo_two_e_ints
Fixed bug in get_d0
2019-10-29 12:15:20 +01:00
mpi
Initial commit
2019-01-25 11:39:31 +01:00
nuclei
changed some radiis for DFT
2019-08-30 20:00:29 +02:00
perturbation
First python3 3 working installation
2020-03-17 18:02:29 +01:00
pseudo
Initial commit
2019-01-25 11:39:31 +01:00
psiref_cas
Initial commit
2019-01-25 11:39:31 +01:00
psiref_utils
Initial commit
2019-01-25 11:39:31 +01:00
scf_utils
Merge localhost:qp2 into dev
2020-03-06 13:57:08 +01:00
selectors_cassd
Warnings in documentation
2019-01-29 17:09:08 +01:00
selectors_full
Fixed previous commit
2019-07-02 23:30:36 +02:00
selectors_utils
Initial commit
2019-01-25 11:39:31 +01:00
single_ref_method
Initial commit
2019-01-25 11:39:31 +01:00
tools
Removed dead code
2020-02-26 23:30:38 +01:00
two_body_rdm
alpha beta 2rdm work for openmp
2020-03-20 20:32:16 +01:00
two_rdm_routines
alpha beta 2rdm work for openmp
2020-03-20 20:32:16 +01:00
utils
Safe lapack calls with int32
2019-11-21 09:56:30 +01:00
zmq
Added f77_zmq_free.h for gfortran
2020-03-05 14:19:43 +01:00
README.rst
Initial commit
2019-01-25 11:39:31 +01:00

README.rst 

==========================
The core modules of the QP
==========================