diff --git a/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f b/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f index c66c8985..0e5f3b47 100644 --- a/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f +++ b/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f @@ -103,12 +103,12 @@ END_DOC do while (Delta_Energy_SCF > 0.d0) mo_coef(1:ao_num,1:mo_tot_num) = mo_coef_save TOUCH mo_coef - level_shift = level_shift + 0.1d0 + level_shift = level_shift + 1.0d0 mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num) TOUCH mo_coef level_shift Delta_Energy_SCF = HF_energy - energy_SCF_previous energy_SCF = HF_energy - if (level_shift-level_shift_save > 1.d0) exit + if (level_shift-level_shift_save > 20.d0) exit dim_DIIS=0 enddo level_shift = level_shift_save diff --git a/src/Iterations/print_summary.irp.f b/src/Iterations/print_summary.irp.f index 479a2efa..95f01ce9 100644 --- a/src/Iterations/print_summary.irp.f +++ b/src/Iterations/print_summary.irp.f @@ -7,7 +7,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_) double precision, intent(in) :: e_(N_states), pt2_(N_states), variance_(N_states), norm_(N_states), error_(N_states) integer :: i, k integer :: N_states_p - character*(8) :: pt2_string + character*(9) :: pt2_string character*(512) :: fmt @@ -36,7 +36,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_) write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1) write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0 endif - write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))' + write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))' write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p) write(*,'(A)') '#' write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)