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Code Releases Activity
qp2/src
History
Kevin Gasperich 25d041379b complex cleanup
2020-01-28 15:43:40 -06:00
..
ao_basis
Develop (#15)
2019-03-07 16:29:06 +01:00
ao_one_e_ints
added complex ao_ortho_canonical
2020-01-27 16:30:28 -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
finished complex mapping, starting comples hartree fock
2020-01-24 07:42:37 -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
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
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
Merge alors
2019-10-24 13:56:53 +02:00
cisd
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
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
Merge remote-tracking branch 'origin/dev' into features_periodic
2020-01-13 14:14:01 +01:00
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
Dynamic Davidson threshold
2019-11-26 10:22:07 +01:00
fci
Update tests
2019-11-19 18:07:51 +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
working on complex hf
2020-01-24 08:50:15 -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
Merge alors
2019-10-24 13:56:53 +02:00
mo_basis
more work on complex mos; created separate file for complex mos
2020-01-28 15:39:25 -06:00
mo_guess
Initial commit
2019-01-25 11:39:31 +01:00
mo_one_e_ints
complex cleanup
2020-01-28 15:43:40 -06:00
mo_two_e_erf_ints
Initial commit
2019-01-25 11:39:31 +01:00
mo_two_e_ints
Fixed bug in get_d0
2019-10-29 12:15:20 +01:00
mpi
Initial commit
2019-01-25 11:39:31 +01:00
nuclei
minor name change
2019-12-09 12:16:48 -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
added complex scf density matrix
2020-01-28 11:46:54 -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
working on two e ints
2020-01-22 11:35:41 -06:00
utils_periodic
added NEED and readme for utils_periodic
2020-01-27 06:18:54 -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

README.rst 

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