Added entropy

devel/svdwf/svdwf.irp.f

@@ -12,6 +12,7 @@ subroutine run
   implicit none
   double precision, allocatable :: U(:,:), Vt(:,:), D(:), A(:,:)
   integer :: i, j, k, p, q
+  double precision :: entropy
 
   allocate( A (n_det_alpha_unique, n_det_beta_unique), &
             U (n_det_alpha_unique, n_det_alpha_unique), &
@@ -29,19 +30,22 @@ subroutine run
            U, size(U,1), D, Vt, size(Vt,1), n_det_alpha_unique, n_det_beta_unique, &
            6,1000)
 
+  entropy = 0.d0
   do i=1,n_det_beta_unique
     print *, i, real(D(i)), real(D(i)**2), real(sum(D(1:i)**2))
+    entropy -= D(i) * dlog(D(i))
     if (D(i) < 1.d-15) then
       k = i
       exit
     endif
   enddo
   print *, 'threshold: ', 2.858 * D(k/2)
-  do i=1,n_det_alpha_unique
-    print '(I6,4(X,F12.8))', i, U(i,1:4)
-  enddo
-  print *, ''
-  do i=1,n_det_beta_unique
-    print '(I6,4(X,F12.8))', i, Vt(1:4,i)
-  enddo
+  print *, 'Entropy  : ', entropy
+!  do i=1,n_det_alpha_unique
+!    print '(I6,4(X,F12.8))', i, U(i,1:4)
+!  enddo
+!  print *, ''
+!  do i=1,n_det_beta_unique
+!    print '(I6,4(X,F12.8))', i, Vt(1:4,i)
+!  enddo
 end

stable/amplitudes/EZFIO.cfg.save

@@ -1,7 +0,0 @@
-[t1_amplitudes]
-type: double precision
-doc: Amplitudes for the single-excitation operator
-interface: ezfio,provider
-size: (mo_basis.mo_num,mo_basis.mo_num)
-
-