PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-04-29 11:44:59 +02:00
Code Releases Activity
QuantumPackage/src
History
Kevin Gasperich 655af00b9c fixed problem in davidson 
previously got errors when compiling with -O2 and avx
seems to be fixed after removing check for dressing state
2020-05-13 10:52:57 -05:00
..
ao_basis
Renaming complex -> cplx
2020-03-05 09:06:29 +01:00
ao_one_e_ints
debugging
2020-03-23 08:05:27 -05:00
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
Renaming complex -> cplx
2020-03-05 09:06:29 +01:00
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
fixed AO/MO mistake in bitmask
2020-03-27 11:29:24 -05:00
casscf
added EZFIO.cfg and test file for casscf
2019-10-28 16:11:23 +01:00
cipsi
separate d1 kpts
2020-04-27 14:32:40 -05:00
cis
Fixed tests
2020-02-05 11:48:44 +01:00
cisd
Fixed tests
2020-02-05 11:48:44 +01:00
davidson
fixed problem in davidson
2020-05-13 10:52:57 -05:00
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
added provider for total ref bitmask energy (with nuc. repulsion)
2020-04-07 14:28:32 -05:00
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
working on complex cipsi
2020-02-26 17:01:41 -06:00
functionals
Develop (#15)
2019-03-07 16:29:06 +01:00
generators_cas
Fixed compilation problems
2020-03-05 15:53:45 +01:00
generators_full
started complex h_apply
2020-02-25 09:11:16 -06:00
hartree_fock
scf kpts
2020-03-20 12:22:10 -05:00
iterations
fixed kpts cipsi
2020-03-26 11:30:15 -05:00
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 array assignment for complex nos
2020-04-07 13:26:15 -05:00
mo_guess
debugging
2020-03-23 08:05:27 -05:00
mo_one_e_ints
kpts diag
2020-03-20 14:20:04 -05:00
mo_two_e_erf_ints
Initial commit
2019-01-25 11:39:31 +01:00
mo_two_e_ints
get_ints_kpts
2020-04-10 14:16:57 -05:00
mpi
complex zmq determinants
2020-02-24 16:36:56 -06:00
nuclei
fixed kpts cipsi
2020-03-26 11:30:15 -05:00
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
started kpts nos
2020-04-03 14:49:11 -05:00
selectors_cassd
Warnings in documentation
2019-01-29 17:09:08 +01:00
selectors_full
working on complex cipsi
2020-02-26 17:01:41 -06:00
selectors_utils
working on complex cipsi
2020-02-26 17:01:41 -06:00
single_ref_method
Fixed compilation problems
2020-03-05 15:53:45 +01:00
tools
fixed array assignment for complex nos
2020-04-07 13:26:15 -05:00
two_body_rdm
Shortened file names
2019-10-28 18:24:48 +01:00
utils
more error checking
2020-05-07 17:27:32 -05:00
utils_complex
put complex mo coef back into converter
2020-05-11 15:59:27 -05:00
zmq
fixed complex dist davidson (zmq)
2020-04-03 10:23:35 -05:00
README.rst
Initial commit
2019-01-25 11:39:31 +01:00

README.rst 

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