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Anthony Scemama a5fdccfb97 Portability
2021-11-17 00:47:36 +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 removed stupid bug in utils/one_e_integration.irp.f 2020-11-02 17:24:35 +01:00
EZFIO.cfg Removed dependency of AO1 on AO2 2021-02-09 12:02:14 +01:00
kin_ao_ints.irp.f Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
pot_ao_erf_ints.irp.f Warnings in documentation 2019-01-29 17:09:08 +01:00
pot_ao_ints.irp.f Fixed schwartz screening when integrals are read 2020-05-12 22:48:37 +02:00
pot_ao_pseudo_ints.irp.f Portability 2021-11-17 00:47:36 +01:00
pseudopot.f90 Fix FPE in pseudo 2021-07-07 18:47:28 +02:00
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

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