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qp2/src/ao_one_e_ints
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Anthony Scemama 88cffcb269
continuous-integration/drone/push Build is failing Details
Force MOs to be on axes. Nice for atoms 		2024-04-05 17:51:48 +02:00
..
EZFIO.cfg Removed dependency of AO1 on AO2 2021-02-09 12:02:14 +01:00
NEED Cleaned cosgtos 2023-06-01 11:11:29 +02:00
README.rst Renamed disk_access_nuclear_repulsion 2019-07-23 14:54:03 +02:00
ao_one_e_ints.irp.f added some providers and the first tutorial for plugins 2024-03-22 14:56:39 +01:00
ao_ortho_canonical.irp.f Force MOs to be on axes. Nice for atoms 2024-04-05 17:51:48 +02:00
ao_overlap.irp.f cos x GTOs integ added 2023-03-04 17:49:48 +01:00
aos_cosgtos.irp.f Cleaned cosgtos 2023-06-01 11:11:29 +02:00
kin_ao_ints.irp.f Fixed missing variables in openmp block 2023-10-15 14:01:49 +02:00
one_e_Coul_integrals_cosgtos.irp.f Cleaned cosgtos 2023-06-01 11:11:29 +02:00
one_e_kin_integrals_cosgtos.irp.f Cleaned cosgtos 2023-06-01 11:11:29 +02:00
pot_ao_erf_ints.irp.f cos x GTOs integ added 2023-03-04 17:49:48 +01:00
pot_ao_ints.irp.f Fixed the pt_charges bug: 2023-06-12 13:36:01 +02:00
pot_ao_pseudo_ints.irp.f Portability 2021-11-17 00:47:36 +01:00
pot_pt_charges.irp.f point charges work 2023-02-07 12:50:33 +01:00
pseudopot.f90 Fix FPE in pseudo 2021-07-07 18:47:28 +02:00
screening.irp.f Removed dependency of AO1 on AO2 2021-02-09 12:02:14 +01:00
spread_dipole_ao.irp.f README.md 2024-02-08 08:50:14 +01:00

README.rst 

==================
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