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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-11 14:13:30 +01:00
qp2/src
2020-03-22 17:15:39 +01:00
..
ao_basis Develop (#15) 2019-03-07 16:29:06 +01:00
ao_one_e_ints Renamed disk_access_nuclear_repulsion 2019-07-23 14:54:03 +02:00
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 changed some radiis for DFT 2019-08-30 20:00:29 +02:00
bitmask removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
casscf added EZFIO.cfg and test file for casscf 2019-10-28 16:11:23 +01:00
cipsi Cleaning in CIPSI 2020-03-07 11:41:08 +01:00
cis First python3 3 working installation 2020-03-17 18:02:29 +01:00
cisd First python3 3 working installation 2020-03-17 18:02:29 +01:00
davidson Message for S2 eigenvalues 2020-03-17 16:14:55 +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 beginning the cleaning of two_body_rdm 2020-03-18 15:13:49 +01:00
determinants only active and full 2 rdms are ok 2020-03-19 15:57:49 +01:00
dft_keywords Develop (#10) 2019-02-22 19:19:58 +01:00
dft_one_e First python3 3 working installation 2020-03-17 18:02:29 +01:00
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 Fixing tests 2020-02-05 14:27:28 +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 Fixing tests 2020-02-05 13:11:04 +01:00
mo_basis state average works 2019-10-25 17:31:09 +02:00
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 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 changed some radiis for DFT 2019-08-30 20:00:29 +02:00
perturbation First python3 3 working installation 2020-03-17 18:02:29 +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 Merge localhost:qp2 into dev 2020-03-06 13:57:08 +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 Removed dead code 2020-02-26 23:30:38 +01:00
two_body_rdm all 2rdm clean and work with openmp 2020-03-22 17:15:39 +01:00
two_rdm_routines all 2rdm clean and work with openmp 2020-03-22 17:15:39 +01:00
utils Safe lapack calls with int32 2019-11-21 09:56:30 +01:00
zmq Added f77_zmq_free.h for gfortran 2020-03-05 14:19:43 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

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