| .. |
|
ao_basis
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
|
ao_one_e_ints
|
added s_half_inv_complex and s_half_complex
|
2020-01-29 15:39:20 -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
|
changed mapping
|
2020-02-04 15:56:58 -06:00 |
|
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
|
modified reorder_core_orb for periodic
|
2020-01-29 16:56:27 -06:00 |
|
casscf
|
added EZFIO.cfg and test file for casscf
|
2019-10-28 16:11:23 +01:00 |
|
cipsi
|
New weights in selection
|
2020-01-07 15:48:37 +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
|
Dynamic Davidson threshold
|
2019-11-26 10:22:07 +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
|
adding all states routines properly
|
2019-07-01 17:33:11 +02:00 |
|
determinants
|
Merge remote-tracking branch 'origin/dev' into features_periodic
|
2020-01-13 14:14:01 +01:00 |
|
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
|
Dynamic Davidson threshold
|
2019-11-26 10:22:07 +01:00 |
|
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
|
take transpose of density matrix for complex
|
2020-02-03 14:08:06 -06:00 |
|
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
|
looking for bug in scf
|
2020-01-31 12:01:24 -06:00 |
|
mo_guess
|
complex mo guess
|
2020-01-28 17:25:34 -06:00 |
|
mo_one_e_ints
|
restructured complex mo_one_e_ints
|
2020-01-29 14:15:48 -06:00 |
|
mo_two_e_erf_ints
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
mo_two_e_ints
|
changed mapping
|
2020-02-04 15:56:58 -06:00 |
|
mpi
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
nuclei
|
added kconserv array
|
2020-02-03 16:46:12 -06:00 |
|
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
|
take transpose of density matrix for complex
|
2020-02-03 14:08:06 -06:00 |
|
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
|
Merge alors
|
2019-10-24 13:56:53 +02:00 |
|
two_body_rdm
|
Shortened file names
|
2019-10-28 18:24:48 +01:00 |
|
utils
|
working on two e ints
|
2020-01-22 11:35:41 -06:00 |
|
utils_periodic
|
changed mapping
|
2020-02-04 15:56:58 -06:00 |
|
zmq
|
New selection scheme with SA, variance and rPT2
|
2019-12-17 10:54:03 +01:00 |
|
README.rst
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
