program mrcepa0 implicit none !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrsc2 sub mrmode = 2 if (.not.read_wf) then print *, 'read_wf has to be true.' stop 1 endif call print_cas_coefs call run_mrcepa0 end subroutine print_cas_coefs implicit none integer :: i,j print *, 'CAS' print *, '===' do i=1,N_det_cas print *, psi_cas_coef(i,:) call debug_det(psi_cas(1,1,i),N_int) enddo call write_double(6,ci_energy(1),"Initial CI energy") end