this is for the direct SCF GTO calculation adds all electrostatic interaction matrix elements to the one-electron Hamiltonian H
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
real(kind=long), | intent(in) | :: | env(:) | |||
integer, | intent(in) | :: | atm(:,:) | |||
integer, | intent(in) | :: | bas(:,:) | |||
integer, | intent(in) | :: | first_bf_of_shell(:) | |||
real(kind=long), | intent(in) | :: | d(:,:) | |||
real(kind=long), | intent(inout) | :: | h(:,:) |