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Code Releases Activity
qp2/src
History
Anthony Scemama b4d6ffeffa en - ne
2020-03-24 09:32:16 +01:00
..
ao_basis
Develop (#15)
2019-03-07 16:29:06 +01:00
ao_one_e_ints
minor name change
2019-12-09 12:16:48 -06:00
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
Fixed type conversions
2019-12-03 00:15:01 +01:00
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
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
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
First python3 3 working installation
2020-03-17 18:02:29 +01:00
determinants
Merge branch 'dev' into to_merge
2020-03-18 16:29:48 +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
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
mo_guess
Initial commit
2019-01-25 11:39:31 +01:00
mo_one_e_ints
Rename e_n - n_e
2020-03-24 09:09:54 +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
minor name change
2019-12-09 12:16:48 -06:00
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
en - ne
2020-03-24 09:32:16 +01:00
two_body_rdm
Shortened file names
2019-10-28 18:24:48 +01:00
utils
Fixed type conversions
2019-12-03 00:15:01 +01:00
utils_periodic
Slowly merging periodic in dev
2020-03-18 16:35:41 +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
==========================