.. |
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
|
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
|
fixed bugs with dummy atom and becke grid
|
2019-05-28 18:49:21 +02:00 |
bitmask
|
modified core_inact_act_virt.irp.f
|
2019-05-10 16:00:04 +02:00 |
cipsi
|
Added switch for multiple selection weights, including variance
|
2019-06-04 11:20:00 +02:00 |
cis
|
added check_sym
|
2019-04-26 17:32:52 +02:00 |
cisd
|
added check_sym
|
2019-04-26 17:31:15 +02:00 |
davidson
|
Error msg
|
2019-05-27 12:08:50 +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
|
added the definition of the input density in the AO basis
|
2019-04-09 00:10:01 +02:00 |
determinants
|
Added switch for multiple selection weights, including variance
|
2019-06-04 11:20:00 +02:00 |
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
|
added some stuffs for getting the bielec integrals
|
2019-05-20 08:54:39 +02:00 |
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
|
Fixed rPT2 small bug
|
2019-06-04 11:15:43 +02:00 |
functionals
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
generators_cas
|
Update documentation and qp_set_frozne_core
|
2019-05-28 15:39:11 +02:00 |
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 bugs with dummy atom and becke grid
|
2019-05-28 18:49:21 +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
|
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 rotate mos
|
2019-05-09 23:58:36 +02:00 |
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 |