PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-03 20:53:54 +01:00
Code Releases Activity
6683245273
QuantumPackage/src/ao_one_e_ints
History
Anthony Scemama ad6419f3af Guarded shiftr with IRP_IF
2021-03-20 18:59:04 +01:00
..
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 Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
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 Guarded shiftr with IRP_IF 2021-03-20 18:59:04 +01:00
pot_ao_pseudo_ints.irp.f Initial commit 2019-01-25 11:39:31 +01:00
pseudopot.f90 Replaced overlap bby pt2 matrix 2020-09-02 18:50:30 +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