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QuantumPackage/src
History
Kevin Gasperich df2295206f cleaning up 2e ints; added placeholders for missing periodic functions
2020-02-06 13:59:02 -06:00
..
ao_basis
Develop (#15)
2019-03-07 16:29:06 +01:00
ao_one_e_ints
added s_half_inv_complex and s_half_complex
2020-01-29 15:39:20 -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
cleaning up 2e ints; added placeholders for missing periodic functions
2020-02-06 13:59:02 -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
modified reorder_core_orb for periodic
2020-01-29 16:56:27 -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
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
take transpose of density matrix for complex
2020-02-03 14:08:06 -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
working on complex MO 2e ints
2020-02-05 17:50:17 -06:00
mo_guess
complex mo guess
2020-01-28 17:25:34 -06:00
mo_one_e_ints
restructured complex mo_one_e_ints
2020-01-29 14:15:48 -06:00
mo_two_e_erf_ints
Initial commit
2019-01-25 11:39:31 +01:00
mo_two_e_ints
cleaning up 2e ints; added placeholders for missing periodic functions
2020-02-06 13:59:02 -06:00
mpi
Initial commit
2019-01-25 11:39:31 +01:00
nuclei
added kconserv array
2020-02-03 16:46:12 -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
take transpose of density matrix for complex
2020-02-03 14:08:06 -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
cleaning up 2e ints; added placeholders for missing periodic functions
2020-02-06 13:59:02 -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
==========================