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qp2/src/ao_one_e_ints
2019-01-29 17:09:08 +01:00
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ao_one_e_ints.irp.f Initial commit 2019-01-25 11:39:31 +01:00
ao_ortho_canonical.irp.f Initial commit 2019-01-25 11:39:31 +01:00
ao_overlap.irp.f Initial commit 2019-01-25 11:39:31 +01:00
EZFIO.cfg Initial commit 2019-01-25 11:39:31 +01:00
kin_ao_ints.irp.f Warnings in documentation 2019-01-29 17:09:08 +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 Initial commit 2019-01-25 11:39:31 +01:00
pot_ao_pseudo_ints.irp.f Initial commit 2019-01-25 11:39:31 +01:00
pseudopot.f90 Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
spread_dipole_ao.irp.f Initial commit 2019-01-25 11:39:31 +01:00

==================
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_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`)
* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`)
* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`)


Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`.