fixed a bug for phonon system when finding the nodes

examples/FeSi/README.txt

@@ -1,3 +1,5 @@
+# phonon_hr.py is well tested with phonopy-1.11.8
+
 # In this folder we use WannierTools to perform the phonon calculation.
 0. Quick running, to get the results in PRL
 tar -xzvf phonopyTB_hr.dat.tar.gz

soc/findnodes.f90

@@ -237,14 +237,30 @@ function func_energy(X)
       allocate(Hamk_bulk(num_wann, num_wann))
 
       ! generate bulk Hamiltonian
-      call ham_bulk_old(X, Hamk_bulk)
+      if (index(KPorTB, 'KP')/=0)then
+         call ham_bulk_kp(X, Hamk_bulk)
+      else
+        !> deal with phonon system
+        if (index(Particle,'phonon')/=0.and.LOTO_correction) then
+           call ham_bulk_LOTO(X, Hamk_bulk)
+        else
+           call ham_bulk_old (X, Hamk_bulk)
+        endif
+      endif
+
 
       ! diagonalization by call zheev in lapack
       W= 0d0
       call eigensystem_c( 'N', 'U', Num_wann ,Hamk_bulk, W)
 
       func_energy= W(Numoccupied)
 
+      !> deal with phonon system
+      !> sign(A, B) returns the value of A with the sign of B.
+      if (index(Particle,'phonon')/=0) then
+         func_energy= sqrt(abs(func_energy))*sign(1d0, func_energy)
+      endif
+
       deallocate(W, Hamk_bulk)
 
       return
@@ -275,7 +291,16 @@ function func_gap(N,X)
       allocate(Hamk_bulk(num_wann, num_wann))
 
       ! generate bulk Hamiltonian
-      call ham_bulk_old(X, Hamk_bulk)
+      if (index(KPorTB, 'KP')/=0)then
+         call ham_bulk_kp(X, Hamk_bulk)
+      else
+        !> deal with phonon system
+        if (index(Particle,'phonon')/=0.and.LOTO_correction) then
+           call ham_bulk_LOTO(X, Hamk_bulk)
+        else
+           call ham_bulk_old (X, Hamk_bulk)
+        endif
+      endif
 
       ! diagonalization by call zheev in lapack
       W= 0d0