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Code Releases Activity
qp2/src
History
Anthony Scemama 72f920e111 Update do_single_excitation
2019-06-17 19:21:01 +02:00
..
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 little bug
2019-05-31 17:43:05 +02:00
bitmask
modified core_inact_act_virt.irp.f
2019-05-10 16:00:04 +02:00
cipsi
More efficient multi-state selection
2019-06-08 15:14:57 +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
Moved print_e_components
2019-06-05 16:17:53 +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
Update do_single_excitation
2019-06-17 19:21:01 +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 kinetic density
2019-06-15 00:45:51 +02:00
dft_utils_one_e
Fixed beta_rs
2019-06-17 09:44:01 +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
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
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
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
Add energy components
2019-06-17 09:39:05 +02:00
utils
Initial commit
2019-01-25 11:39:31 +01:00
zmq
Update do_single_excitation
2019-06-17 19:21:01 +02:00
README.rst
Initial commit
2019-01-25 11:39:31 +01:00

README.rst 

==========================
The core modules of the QP
==========================