mirror of
https://github.com/QuantumPackage/qp2.git
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bb23d6a5b5
+ added the pt_charges integrals to the usual v_ne + added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction) |
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| .. | ||
| ao_one_e_ints.irp.f | ||
| ao_ortho_canonical.irp.f | ||
| ao_overlap.irp.f | ||
| aos_cosgtos.irp.f | ||
| EZFIO.cfg | ||
| kin_ao_ints.irp.f | ||
| NEED | ||
| one_e_Coul_integrals_cosgtos.irp.f | ||
| one_e_kin_integrals_cosgtos.irp.f | ||
| pot_ao_erf_ints.irp.f | ||
| pot_ao_ints.irp.f | ||
| pot_ao_pseudo_ints.irp.f | ||
| pot_pt_charges.irp.f | ||
| pseudopot.f90 | ||
| README.rst | ||
| screening.irp.f | ||
| spread_dipole_ao.irp.f | ||
================== 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