complex print_hamiltonian

src/tools/print_hamiltonian.irp.f

@@ -9,7 +9,11 @@ program print_hamiltonian
  ! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
  read_wf = .True.
  touch read_wf
- call run
+ if (is_complex) then
+  call run_complex
+ else
+  call run
+ endif
 end
 
 subroutine run
@@ -27,3 +31,42 @@ subroutine run
  enddo
 
 end
+
+subroutine run_complex
+ implicit none
+ integer :: i, j
+ complex*16 :: hij
+ double precision :: s2
+
+ print*,'i,j,Hij'
+ do j=1,N_det
+   do i=1,N_det
+     call i_h_j_complex(psi_det(1,1,i), psi_det(1,1,j), N_int, hij)
+     if (cdabs(hij) > 1.d-20) then
+       print *, i, j, dble(hij), dimag(hij)
+     endif
+   enddo
+ enddo
+ print*,'i,j,S2ij'
+ do j=1,N_det
+   do i=1,N_det
+     call get_s2(psi_det(1,1,i), psi_det(1,1,j), N_int, s2)
+     if (dabs(s2) > 1.d-20) then
+       print *, i, j, s2
+     endif
+   enddo
+ enddo
+!  use bitmasks
+  integer                        :: degree
+
+ print*,'i,j,degij'
+ do j=1,N_det
+   do i=1,N_det
+     call get_excitation_degree(psi_det(1,1,i), psi_det(1,1,j), degree, N_int)
+     if (degree.le.2) then
+       print *, i, j, degree
+     endif
+   enddo
+ enddo
+
+end