program mrcc implicit none read_wf = .True. TOUCH read_wf call run end subroutine run implicit none print *, N_det print *, N_det_cas print *, N_det_sd ! call update_generators integer :: i print *, 'CAS' print *, '===' do i=1,N_det_cas print *, psi_cas_coefs(i,:) call debug_det(psi_cas(1,1,i),N_int) enddo ! print *, 'SD' ! print *, '==' ! do i=1,N_det_sd ! print *, psi_sd_coefs(i,:) ! call debug_det(psi_sd(1,1,i),N_int) ! enddo ! print *, 'MRCC' print *, '====' print *, ci_energy(:) print *, h_matrix_all_dets(3,3), delta_ij(3,3,1) print *, h_matrix_all_dets(3,3), delta_ij(3,3,1) print *, ci_energy_dressed(:) ! print *, 'max', maxval(delta_ij_sd) ! print *, 'min', minval(delta_ij_sd) ! ! do i=1,N_det ! print '(10(F10.6,X))', delta_ij(i,1:N_det,1) ! enddo end