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Code Releases Activity
qp2/src
History
Kevin Gasperich 5c66e4b99f complex determinants
2020-02-19 17:59:27 -06:00
..
ao_basis
significant restructuring of complex int parts
2020-02-12 16:34:32 -06:00
ao_one_e_ints
updated converters and fixed ao df ints
2020-02-17 16:16:46 -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
cleanup
2020-02-18 14:20:49 -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
rename periodic -> complex
2020-02-11 18:23:34 -06:00
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
Fixed tests
2020-02-05 11:48:44 +01:00
cisd
Fixed tests
2020-02-05 11:48:44 +01:00
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
complex determinants
2020-02-19 17:59:27 -06:00
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
Merge pull request #76 from QuantumPackage/features_emsl
2020-02-12 14:39:15 -06:00
fci
Fixed test file
2020-02-05 16:49:59 +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
updated converters and fixed ao df ints
2020-02-17 16:16:46 -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
Fixing tests
2020-02-05 13:11:04 +01:00
mo_basis
fixed ao to mo 3idx transformation
2020-02-19 12:13:24 -06:00
mo_guess
rename periodic -> complex
2020-02-11 18:23:34 -06:00
mo_one_e_ints
rename periodic -> complex
2020-02-11 18:23:34 -06:00
mo_two_e_erf_ints
Initial commit
2019-01-25 11:39:31 +01:00
mo_two_e_ints
fixed ao to mo 3idx transformation
2020-02-19 12:13:24 -06:00
mpi
Initial commit
2019-01-25 11:39:31 +01:00
nuclei
rename periodic -> complex
2020-02-11 18:23:34 -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
updated converters and fixed ao df ints
2020-02-17 16:16:46 -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
complex determinants
2020-02-19 14:30:39 -06:00
utils_complex
complex determinants
2020-02-19 17:59:27 -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
==========================