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QuantumPackage/src/ao_one_e_ints
2023-01-23 19:04:33 +01:00
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ao_one_e_ints.irp.f removed comments for pseudo 2020-04-24 16:32:29 +02:00
ao_ortho_canonical.irp.f Symmetry 2020-11-11 15:51:19 +01:00
ao_overlap.irp.f forked v 2022-07-05 01:17:43 +02:00
EZFIO.cfg added the keyword for point charges in ao_one_e_ints 2023-01-18 11:40:14 +01:00
kin_ao_ints.irp.f forked v 2022-07-05 01:17:43 +02:00
NEED forked v 2022-07-05 01:17:43 +02:00
point_charges.irp.f fix warning 2023-01-23 19:04:33 +01:00
pot_ao_erf_ints.irp.f opt-g added 2022-12-05 00:08:00 +01:00
pot_ao_ints.irp.f added the keyword for point charges in ao_one_e_ints 2023-01-18 11:40:14 +01:00
pot_ao_pseudo_ints.irp.f Merging with master 2022-11-29 11:54:12 +01:00
pseudopot.f90 Fixed AO normalization problem 2023-01-09 10:51:12 +01:00
README.rst Renamed disk_access_nuclear_repulsion 2019-07-23 14:54:03 +02:00
screening.irp.f Removed dependency of AO1 on AO2 2021-02-09 12:02:14 +01:00
spread_dipole_ao.irp.f Initial commit 2019-01-25 11:39:31 +01:00
write_pt_charges.py added the point charges 2023-01-18 11:36:15 +01:00

==================
ao_one_e_integrals
==================

All the one-electron integrals in the |AO| basis are here.

The most important providers for usual quantum-chemistry calculation are:

* `ao_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis 
* `ao_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis
* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis