program qmcchem_info implicit none PROVIDE ezfio_filename double precision :: cpu0, cpu1 character*(8) :: str_n integer :: iargc integer :: imax if (command_argument_count() > 1) then call get_command_argument(2,str_n) read(str_n,*) imax else imax = 100 endif print *, 'Number of determinants : ', det_num print *, 'Number of unique alpha/beta determinants : ', det_alpha_num, det_beta_num if (use_svd) then print *, 'SVD rank : ', n_svd_coefs endif print *, 'Closed-shell MOs : ', mo_closed_num print *, 'Number of MOs in determinants : ', num_present_mos ! print *, 'Det alpha norm:' ! print *, det_alpha_norm ! print *, 'Det beta norm:' ! print *, det_beta_norm call step1 call cpu_time (cpu0) call step2(imax) call cpu_time (cpu1) print *, 'Time for the calculation of E_loc (ms) : ', 1000.*(cpu1-cpu0)/float(imax) end subroutine step1 implicit none print *, 'E_loc : ', E_loc PROVIDE E_loc end subroutine step2(imax) implicit none integer, intent(in) :: imax integer :: i do i=1,imax PROVIDE E_loc TOUCH elec_coord enddo end