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.. | ||
.gitignore | ||
import_integrals_ao.irp.f | ||
import_integrals_mo.irp.f | ||
NEED | ||
README.rst |
=================== import_integrals_ao =================== Module to read all the integrals in the |AO| basis from files (all in atomic units). The following files are required: - :file:`S.qp` : overlap integrals - :file:`T.qp` : kinetic integrals - :file:`V.qp` : electron-nucleus potential integrals - :file:`P.qp` : pseudo-potential integrals - :file:`W.qp` : electron repulsion integrals If present, the :file:`E.qp` file, should contain the nuclear repulsion energy. In all the other files, there is one integral per line and for the one-electron integral $\int \chi_i(r) \hat{O} \chi_j(r) dr$, the format is i j value and for two electron integral the format uses the physicists' convention, $\int \chi_i(r_1) \chi_j(r_2) \hat{O} \chi_k(r_1) \chi_l(r_2) dr$: i j k l value