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QuantumPackage/src/ao_one_e_ints
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Kevin Gasperich 4d9299ad7c testing for real kpts; not clean
2020-07-13 18:24:37 -05:00
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ao_one_e_ints.irp.f resolved dev kpts merge 2020-06-16 10:38:27 -05:00
ao_ortho_cano_cplx.irp.f added lin_dep_cutoff in complex calls 2020-06-23 11:11:36 -05:00
ao_ortho_cano_kpts.irp.f added lin_dep_cutoff in complex calls 2020-06-23 11:11:36 -05:00
ao_ortho_cano.irp.f resolved dev kpts merge 2020-06-16 10:38:27 -05:00
ao_overlap.irp.f testing for real kpts; not clean 2020-07-13 18:24:37 -05:00
EZFIO.cfg resolved dev kpts merge 2020-06-16 10:38:27 -05:00
kin_ao_ints.irp.f starting kpts 2020-03-12 18:22:37 -05:00
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pot_ao_erf_ints.irp.f Warnings in documentation 2019-01-29 17:09:08 +01:00
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pot_ao_pseudo_ints.irp.f starting kpts 2020-03-12 18:22:37 -05:00
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README.rst Renamed disk_access_nuclear_repulsion 2019-07-23 14:54:03 +02:00
screening.irp.f cleaning after dev merge 2020-06-17 13:16:00 -05:00
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