| .. |
|
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
|
Fixed selection weight on slaves
|
2019-11-19 18:59:34 +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 (#10)
|
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 (#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 alors
|
2019-10-24 13:56:53 +02:00 |
|
fci
|
Update tests
|
2019-11-19 18:07:51 +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
|
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 (#10)
|
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 (#10)
|
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 |
Anthony Scemama
d65c2cba57