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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-11 22:23:31 +01:00
qp2/src
2019-03-27 12:56:32 +01:00
..
ao_basis Develop (#15) 2019-03-07 16:29:06 +01:00
ao_one_e_ints Warnings in documentation 2019-01-29 17:09:08 +01:00
ao_two_e_erf_ints Warnings in documentation 2019-01-29 17:09:08 +01:00
ao_two_e_ints Warnings in documentation 2019-01-29 17:09:08 +01:00
aux_quantities Folder -> directory 2019-01-29 23:10:00 +01:00
becke_numerical_grid fixed bug for dummy atoms X 2019-03-27 12:56:32 +01:00
bitmask Initial commit 2019-01-25 11:39:31 +01:00
cipsi Fixed selection for multiple states 2019-03-20 12:49:12 +01:00
cis Warnings in documentation 2019-01-29 17:09:08 +01:00
cisd Folder -> directory 2019-01-29 23:10:00 +01:00
davidson Fixed triplet 2019-03-20 13:39:04 +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 added no core densities 2019-03-19 17:09:36 +01:00
determinants fixed h_core energy for multistate 2019-03-08 16:14:43 +01:00
dft_keywords Develop (#10) 2019-02-22 19:19:58 +01:00
dft_one_e Develop (#15) 2019-03-07 16:29:06 +01:00
dft_utils_in_r fixed bug for dummy atoms X 2019-03-27 12:56:32 +01:00
dft_utils_one_e fixed h_core energy for multistate 2019-03-08 16:14:43 +01:00
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 Develop (#10) 2019-02-22 19:19:58 +01:00
fci Removed Core from qp_run 2019-03-13 14:44:21 +01:00
functionals Develop (#15) 2019-03-07 16:29:06 +01:00
generators_cas Initial commit 2019-01-25 11:39:31 +01:00
generators_full Initial commit 2019-01-25 11:39:31 +01:00
hartree_fock Develop (#10) 2019-02-22 19:19:58 +01:00
iterations Develop (#10) 2019-02-22 19:19:58 +01:00
kohn_sham Develop (#10) 2019-02-22 19:19:58 +01:00
kohn_sham_rs Develop (#15) 2019-03-07 16:29:06 +01:00
mo_basis Doc' 2019-03-13 15:56:44 +01:00
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 Initial commit 2019-01-25 11:39:31 +01:00
mpi Initial commit 2019-01-25 11:39:31 +01:00
nuclei fixed bug for dummy atoms X 2019-03-27 12:56:32 +01:00
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 Doc' 2019-03-13 15:56:44 +01:00
selectors_cassd Warnings in documentation 2019-01-29 17:09:08 +01:00
selectors_full Initial commit 2019-01-25 11:39:31 +01:00
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 added swap_mos.irp.f 2019-03-11 12:22:44 +01:00
utils Initial commit 2019-01-25 11:39:31 +01:00
zmq Fixed davidson ZMQ termination 2019-02-05 18:44:03 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

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