| .. |
|
ao_basis
|
Renaming complex -> cplx
|
2020-03-05 09:06:29 +01:00 |
|
ao_one_e_ints
|
debugging
|
2020-03-23 08:05:27 -05:00 |
|
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
|
Renaming complex -> cplx
|
2020-03-05 09:06:29 +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
|
fixed AO/MO mistake in bitmask
|
2020-03-27 11:29:24 -05:00 |
|
casscf
|
added EZFIO.cfg and test file for casscf
|
2019-10-28 16:11:23 +01:00 |
|
cipsi
|
separate d1 kpts
|
2020-04-27 14:32:40 -05:00 |
|
cis
|
Fixed tests
|
2020-02-05 11:48:44 +01:00 |
|
cisd
|
Fixed tests
|
2020-02-05 11:48:44 +01:00 |
|
davidson
|
fixed problem in davidson
|
2020-05-13 10:52:57 -05:00 |
|
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
|
added provider for total ref bitmask energy (with nuc. repulsion)
|
2020-04-07 14:28:32 -05:00 |
|
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 pull request #76 from QuantumPackage/features_emsl
|
2020-02-12 14:39:15 -06:00 |
|
fci
|
working on complex cipsi
|
2020-02-26 17:01:41 -06:00 |
|
functionals
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
|
generators_cas
|
Fixed compilation problems
|
2020-03-05 15:53:45 +01:00 |
|
generators_full
|
started complex h_apply
|
2020-02-25 09:11:16 -06:00 |
|
hartree_fock
|
scf kpts
|
2020-03-20 12:22:10 -05:00 |
|
iterations
|
fixed kpts cipsi
|
2020-03-26 11:30:15 -05:00 |
|
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
|
fixed array assignment for complex nos
|
2020-04-07 13:26:15 -05:00 |
|
mo_guess
|
debugging
|
2020-03-23 08:05:27 -05:00 |
|
mo_one_e_ints
|
kpts diag
|
2020-03-20 14:20:04 -05:00 |
|
mo_two_e_erf_ints
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
mo_two_e_ints
|
get_ints_kpts
|
2020-04-10 14:16:57 -05:00 |
|
mpi
|
complex zmq determinants
|
2020-02-24 16:36:56 -06:00 |
|
nuclei
|
fixed kpts cipsi
|
2020-03-26 11:30:15 -05:00 |
|
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
|
started kpts nos
|
2020-04-03 14:49:11 -05:00 |
|
selectors_cassd
|
Warnings in documentation
|
2019-01-29 17:09:08 +01:00 |
|
selectors_full
|
working on complex cipsi
|
2020-02-26 17:01:41 -06:00 |
|
selectors_utils
|
working on complex cipsi
|
2020-02-26 17:01:41 -06:00 |
|
single_ref_method
|
Fixed compilation problems
|
2020-03-05 15:53:45 +01:00 |
|
tools
|
fixed array assignment for complex nos
|
2020-04-07 13:26:15 -05:00 |
|
two_body_rdm
|
Shortened file names
|
2019-10-28 18:24:48 +01:00 |
|
utils
|
more error checking
|
2020-05-07 17:27:32 -05:00 |
|
utils_complex
|
put complex mo coef back into converter
|
2020-05-11 15:59:27 -05:00 |
|
zmq
|
fixed complex dist davidson (zmq)
|
2020-04-03 10:23:35 -05:00 |
|
README.rst
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
655af00b9c