mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-25 13:03:28 +01:00
| .. | ||
| ao_to_mo_cplx.irp.f | ||
| ao_to_mo.irp.f | ||
| EZFIO.cfg | ||
| kin_mo_ints_cplx.irp.f | ||
| kin_mo_ints.irp.f | ||
| mo_one_e_ints_cplx.irp.f | ||
| mo_one_e_ints.irp.f | ||
| mo_overlap.irp.f | ||
| NEED | ||
| orthonormalize.irp.f | ||
| pot_mo_ints_cplx.irp.f | ||
| pot_mo_ints.irp.f | ||
| pot_mo_pseudo_ints_cplx.irp.f | ||
| pot_mo_pseudo_ints.irp.f | ||
| README.rst | ||
| spread_dipole_mo.irp.f | ||
================== mo_one_e_integrals ================== All the one-electron integrals in |MO| basis are defined here. The most important providers for usual quantum-chemistry calculation are: * `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`) * `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`) * `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`) Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.