add_electrostatic_interaction Subroutine

public subroutine add_electrostatic_interaction(env, atm, bas, first_bf_of_shell, d, h)

this is for the direct SCF GTO calculation adds all electrostatic interaction matrix elements to the one-electron Hamiltonian H

Arguments

Type IntentOptional 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(:,:)