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Code Releases Activity
qp2/src
History
Emmanuel Giner LCT dfd5f25af7 put the openmp 2rdm
2019-07-16 19:51:53 +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
two rdm seems to work with buffer, ready for openmp
2019-07-04 17:34:56 +02:00
casscf
put the openmp 2rdm
2019-07-16 19:51:53 +02:00
cipsi
beginning to make work
2019-07-08 13:13:48 +02:00
cis
added check_sym
2019-04-26 17:32:52 +02:00
cisd
improvement in casscf with CISD, CISDTQ and so on
2019-07-04 00:40:02 +02:00
davidson
beginning to rewrite two_rdm
2019-07-04 16:16:57 +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
adding all states routines properly
2019-07-01 17:33:11 +02:00
determinants
put the openmp 2rdm
2019-07-16 19:51:53 +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
added some missing files
2019-07-01 15:30:40 +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
CAS-CI with no vvvv
2019-06-24 15:32:26 +02:00
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_fluid
put the openmp 2rdm
2019-07-16 19:51:53 +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
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
OPENMP TWO-RDM
2019-07-05 10:31:02 +02:00
two_body_rdm
compiles
2019-07-05 15:48:31 +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
==========================