.. |
ao_basis
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
ao_one_e_ints
|
Warnings in documentation
|
2019-01-29 17:09:08 +01:00 |
ao_two_e_erf_ints
|
Warnings in documentation
|
2019-01-29 17:09:08 +01:00 |
ao_two_e_ints
|
Removed test in reverse
|
2019-04-10 18:55:01 +02:00 |
aux_quantities
|
Folder -> directory
|
2019-01-29 23:10:00 +01:00 |
becke_numerical_grid
|
fixed bug for X atoms in grid DFT
|
2019-03-27 13:14:55 +01:00 |
bitmask
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
cipsi
|
Fixed selection for multiple states
|
2019-03-20 12:49:12 +01:00 |
cis
|
Warnings in documentation
|
2019-01-29 17:09:08 +01:00 |
cisd
|
Folder -> directory
|
2019-01-29 23:10:00 +01:00 |
davidson
|
Fixed triplet
|
2019-03-20 13:39:04 +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
|
add normalize_dm
|
2019-03-27 18:29:08 +01:00 |
determinants
|
fixed h_core energy for multistate
|
2019-03-08 16:14:43 +01:00 |
dft_keywords
|
Develop (#10)
|
2019-02-22 19:19:58 +01:00 |
dft_one_e
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
dft_utils_in_r
|
fixed bug for dummy atoms X
|
2019-03-27 12:56:32 +01:00 |
dft_utils_one_e
|
fixed h_core energy for multistate
|
2019-03-08 16:14:43 +01:00 |
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
|
Develop (#10)
|
2019-02-22 19:19:58 +01:00 |
fci
|
Removed Core from qp_run
|
2019-03-13 14:44:21 +01:00 |
functionals
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
generators_cas
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
generators_full
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
hartree_fock
|
Develop (#10)
|
2019-02-22 19:19:58 +01:00 |
iterations
|
Develop (#10)
|
2019-02-22 19:19:58 +01:00 |
kohn_sham
|
Develop (#10)
|
2019-02-22 19:19:58 +01:00 |
kohn_sham_rs
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
mo_basis
|
Doc'
|
2019-03-13 15:56:44 +01:00 |
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
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
mpi
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
nuclei
|
fixed bug for dummy atoms X
|
2019-03-27 12:56:32 +01:00 |
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
|
Doc'
|
2019-03-13 15:56:44 +01:00 |
selectors_cassd
|
Warnings in documentation
|
2019-01-29 17:09:08 +01:00 |
selectors_full
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
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
|
added swap_mos.irp.f
|
2019-03-11 12:22:44 +01:00 |
utils
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
zmq
|
Fixed davidson ZMQ termination
|
2019-02-05 18:44:03 +01:00 |
README.rst
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |