I would like to use
libcint, the integral library in
pyscf from Fortran. Its webpage has a Fortran API and developer manual, but looks like I still need a tutorial. I posted here, would like to cross post here, since more people are here.
Namely from here, what kind of modifications would be needed to print out results as:
from pyscf import gto mol = gto.Mole() mol.atom = '''O 0 0 0; H 0 1 0; H 0 0 1''' mol.basis = 'sto-3g' mol.build() kin = mol.intor('int1e_kin') vnuc = mol.intor('int1e_nuc') overlap = mol.intor('int1e_ovlp') eri = mol.intor('int2e') print('kin', kin.shape, kin)
via Fortran? Thanks a lot.