quantum_package/src/Hartree_Fock/SCF.irp.f

program scf
  call create_guess
  call orthonormalize_mos
  call run
end

subroutine create_guess
  implicit none
  BEGIN_DOC
! Create an MO guess if no MOs are present in the EZFIO directory
  END_DOC
  logical                        :: exists
  PROVIDE ezfio_filename
  call ezfio_has_mo_basis_mo_coef(exists)
  if (.not.exists) then
    if (mo_guess_type == "HCore") then
      mo_coef = ao_ortho_lowdin_coef
      TOUCH mo_coef
      mo_label = 'Guess'
      call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
      SOFT_TOUCH mo_coef mo_label
    else if (mo_guess_type == "Huckel") then
      call huckel_guess
    else
      print *,  'Unrecognized MO guess type : '//mo_guess_type
      stop 1
    endif
  endif
end


subroutine run

  use bitmasks
  implicit none
  BEGIN_DOC
! Run SCF calculation
  END_DOC
  double precision               :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
  double precision               :: E0
  integer                        :: i_it, i, j, k
   
  E0 = HF_energy 

  thresh_SCF = 1.d-10
  call damping_SCF
  mo_label = "Canonical"
  TOUCH mo_label mo_coef
  call save_mos
  
end