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QuantumPackage/src
History
Anthony Scemama 4c55e1ddbe Fixes
2021-03-12 11:42:54 +01:00
..
ao_basis
Develop ()
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
Fixes
2021-03-12 11:42:54 +01:00
cis
Merge alors
2019-10-24 13:56:53 +02:00
cisd
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
davidson
beginning to rewrite two_rdm
2019-07-04 16:16:57 +02:00
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
adding all states routines properly
2019-07-01 17:33:11 +02:00
determinants
Update occ_pattern.irp.f
2020-02-20 12:49:34 -06:00
dft_keywords
Develop ()
2019-02-22 19:19:58 +01:00
dft_one_e
fixed bug in HF_exchange
2019-09-26 17:03:47 +02:00
dft_utils_in_r
changed some radiis for DFT
2019-08-30 20:00:29 +02:00
dft_utils_one_e
Merge Master ()
2019-10-21 16:45:00 +02:00
dressing
Initial commit
2019-01-25 11:39:31 +01:00
dummy
Develop ()
2019-03-07 16:29:06 +01:00
electrons
Initial commit
2019-01-25 11:39:31 +01:00
ezfio_files
Merge alors
2019-10-24 13:56:53 +02:00
fci
Update tests
2019-11-19 18:07:51 +01:00
functionals
Develop ()
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
Merge alors
2019-10-24 13:56:53 +02:00
iterations
Printing of components of energy:
2019-06-05 15:38:05 +02:00
kohn_sham
Develop ()
2019-02-22 19:19:58 +01:00
kohn_sham_rs
Merge alors
2019-10-24 13:56:53 +02:00
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
Develop ()
2019-02-22 19:19:58 +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
Fixed NaN bug in DIIS
2020-09-02 15:53:56 +02:00
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
changing molden 'Atoms' label to match coordinate units
2020-06-16 10:57:24 -04:00
two_body_rdm
Shortened file names
2019-10-28 18:24:48 +01:00
utils
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
zmq
Cleaning allocation of string
2019-07-09 17:18:05 +02:00
README.rst
Initial commit
2019-01-25 11:39:31 +01:00

README.rst 

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