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QuantumPackage/src/ao_one_e_ints
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Kevin Gasperich e64faf2845 added s_half_inv_complex and s_half_complex
2020-01-29 15:39:20 -06:00
..
ao_one_e_ints.irp.f added complex mo_one_e_ints; maybe should be structured differently? 2020-01-28 16:37:30 -06:00
ao_ortho_canonical_complex.irp.f added complex ao_ortho_canonical 2020-01-27 16:30:28 -06:00
ao_ortho_canonical.irp.f Initial commit 2019-01-25 11:39:31 +01:00
ao_overlap.irp.f added s_half_inv_complex and s_half_complex 2020-01-29 15:39:20 -06:00
EZFIO.cfg Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
kin_ao_ints.irp.f added complex mo_one_e_ints; maybe should be structured differently? 2020-01-28 16:37:30 -06:00
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 added complex mo_one_e_ints; maybe should be structured differently? 2020-01-28 16:37:30 -06:00
pot_ao_pseudo_ints.irp.f working on two e ints 2020-01-22 11:35:41 -06:00
pseudopot.f90 Initial commit 2019-01-25 11:39:31 +01:00
README.rst Renamed disk_access_nuclear_repulsion 2019-07-23 14:54:03 +02:00
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