| .. |
|
ao_basis
|
significant restructuring of complex int parts
|
2020-02-12 16:34:32 -06:00 |
|
ao_one_e_ints
|
updated converters and fixed ao df ints
|
2020-02-17 16:16:46 -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
|
cleanup
|
2020-02-18 14:20:49 -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
|
rename periodic -> complex
|
2020-02-11 18:23:34 -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
|
Fixed tests
|
2020-02-05 11:48:44 +01:00 |
|
cisd
|
Fixed tests
|
2020-02-05 11:48:44 +01:00 |
|
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
|
complex determinants
|
2020-02-19 17:59:27 -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 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
|
updated converters and fixed ao df ints
|
2020-02-17 16:16:46 -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
|
Fixing tests
|
2020-02-05 13:11:04 +01:00 |
|
mo_basis
|
fixed ao to mo 3idx transformation
|
2020-02-19 12:13:24 -06:00 |
|
mo_guess
|
rename periodic -> complex
|
2020-02-11 18:23:34 -06:00 |
|
mo_one_e_ints
|
rename periodic -> complex
|
2020-02-11 18:23:34 -06:00 |
|
mo_two_e_erf_ints
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
mo_two_e_ints
|
fixed ao to mo 3idx transformation
|
2020-02-19 12:13:24 -06:00 |
|
mpi
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
nuclei
|
rename periodic -> complex
|
2020-02-11 18:23:34 -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
|
updated converters and fixed ao df ints
|
2020-02-17 16:16:46 -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
|
complex determinants
|
2020-02-19 14:30:39 -06:00 |
|
utils_complex
|
complex determinants
|
2020-02-19 17:59:27 -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 |
