Printing of components of energy:

src/determinants/utils.irp.f

@@ -43,4 +43,57 @@ BEGIN_PROVIDER [ double precision, S2_matrix_all_dets,(N_det,N_det) ]
  !$OMP END PARALLEL DO
 END_PROVIDER
 
+subroutine print_energy_components()
+  implicit none
+  BEGIN_DOC
+! Prints the different components of the energy.
+  END_DOC
+  integer, save :: ifirst = 0
+  double precision :: Vee, Ven, Vnn, Vecp, T, f
+  integer  :: i,j,k
 
+  Vnn = nuclear_repulsion
+
+  print *, 'Energy components'
+  print *, '================='
+  print *, ''
+  do k=1,N_states
+
+    Ven  = 0.d0
+    Vecp = 0.d0
+    T    = 0.d0
+
+    do j=1,mo_num
+      do i=1,mo_num
+        f = one_e_dm_mo_alpha(i,j,k) + one_e_dm_mo_beta(i,j,k)
+        Ven  = Ven  + f * mo_integrals_n_e(i,j)
+        Vecp = Vecp + f * mo_pseudo_integrals(i,j)
+        T    = T    + f * mo_kinetic_integrals(i,j)
+      enddo
+    enddo
+    Vee = psi_energy(k) - Ven - Vecp - T
+    
+    if (ifirst == 0) then
+      ifirst = 1
+      print *, 'Vnn  : Nucleus-Nucleus   potential energy'
+      print *, 'Ven  : Electron-Nucleus  potential energy'
+      print *, 'Vee  : Electron-Electron potential energy'
+      print *, 'Vecp : Potential energy of the pseudo-potentials'
+      print *, 'T    : Electronic kinetic energy'
+      print *, ''
+    endif
+
+    print *, 'State ', k
+    print *, '---------'
+    print *, ''
+    print *, 'Vnn  = ', Vnn
+    print *, 'Ven  = ', Ven
+    print *, 'Vee  = ', Vee
+    print *, 'Vecp = ', Vecp
+    print *, 'T    = ', T
+    print *, ''
+  enddo
+
+  print *, ''
+
+end

src/iterations/print_summary.irp.f

@@ -31,18 +31,19 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
 
   write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
   write(*,fmt)
-  write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
+  write(fmt,*) '(13X,', N_states_p, '(6X,A7,1X,I6,10X))'
   write(*,fmt) ('State',k, k=1,N_states_p)
   write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
   write(*,fmt)
-  write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
+  write(fmt,*) '(A13,', N_states_p, '(1X,F14.8,15X))'
   write(*,fmt) '# E          ', e_(1:N_states_p)
   if (N_states_p > 1) then
     write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
     write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
   endif
   write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
-  write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
+  write(*,fmt) '# PT2 '//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
+  write(*,fmt) '# rPT2'//pt2_string, (pt2_(k)*f(k), error_(k)*f(k), k=1,N_states_p)
   write(*,'(A)') '#'
   write(*,fmt) '# E+PT2      ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)
   write(*,fmt) '# E+rPT2     ', (e_(k)+pt2_(k)*f(k),error_(k)*f(k), k=1,N_states_p)
@@ -97,5 +98,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
     enddo
   endif
 
+  call print_energy_components()
+
 end subroutine