Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq

ocaml/Input_determinants_by_hand.ml

@@ -81,9 +81,6 @@ end = struct
   ;;
 
   let write_n_det n =
-    let n_det_old =
-      Ezfio.get_determinants_n_det ()
-    in
     Det_number.to_int n
     |> Ezfio.set_determinants_n_det
   ;;

src/davidson/print_e_components.irp.f

@@ -0,0 +1,54 @@
+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/determinants/utils.irp.f

@@ -43,57 +43,3 @@ 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