program ks_scf BEGIN_DOC ! Produce `Kohn_Sham` MO orbital ! output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ ! output: kohn_sham.energy ! optional: mo_basis.mo_coef END_DOC io_mo_one_e_integrals = "None" touch io_mo_one_e_integrals io_ao_one_e_integrals = "None" touch io_ao_one_e_integrals density_for_dft ="KS" touch density_for_dft print*, '**************************' print*, 'mu_erf_dft = ',mu_erf_dft print*, '**************************' call check_coherence_functional call create_guess call orthonormalize_mos call run end subroutine check_coherence_functional implicit none integer :: ifound_x,ifound_c if(exchange_functional.eq."None")then ifound_x = 1 else ifound_x = index(exchange_functional,"short_range") endif if(correlation_functional.eq."None")then ifound_c = 1 else ifound_c = index(correlation_functional,"short_range") endif print*,ifound_x,ifound_c if(ifound_x .ne.0 .or. ifound_c .ne. 0)then print*,'YOU ARE USING THE RANGE SEPARATED KS PROGRAM BUT YOUR INPUT KEYWORD FOR ' print*,'exchange_functional is ',exchange_functional print*,'correlation_functional is ',correlation_functional print*,'CHANGE THE exchange_functional and correlation_functional keywords to range separated functionals' print*,'or switch to the KS_SCF program that uses regular functionals' stop endif end subroutine create_guess implicit none BEGIN_DOC ! Create a 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_one_e_integrals,size(mo_one_e_integrals,1),size(mo_one_e_integrals,2),mo_label,.false.) 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 BEGIN_DOC ! Run SCF calculation END_DOC use bitmasks implicit none double precision :: EHF EHF = KS_energy mo_label = "Orthonormalized" ! Choose SCF algorithm call Roothaan_Hall_SCF end