Barycentric energy

ocaml/myocamlbuild.ml

@@ -0,0 +1,13 @@
+open Ocamlbuild_plugin;;
+open Command;;
+
+dispatch begin function
+  | Before_rules -> 
+    begin
+    end
+  | After_rules ->
+    begin
+      flag ["ocaml";"compile";"native";"gprof"] (S [ A "-p"]);
+    end
+  | _ -> ()
+end

plugins/Full_CI_ZMQ/energy.irp.f

@@ -23,3 +23,4 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
  endif
 END_PROVIDER
 
+

plugins/shiftedbk/shifted_bk_routines.irp.f

@@ -84,9 +84,9 @@ BEGIN_PROVIDER [ double precision, E0_denominator, (N_states) ]
   if (initialize_E0_denominator) then
    E0_denominator(1:N_states) = psi_energy(1:N_states)
  ! call ezfio_get_full_ci_zmq_energy(pt2_E0_denominator(1))
- ! pt2_E0_denominator(1) -= nuclear_repulsion
+ ! E0_denominator(1) -= nuclear_repulsion
- ! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
+ ! E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
- ! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
+ ! E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
   else
     E0_denominator = -huge(1.d0)
   endif

src/Determinants/energy.irp.f

@@ -0,0 +1,31 @@
+BEGIN_PROVIDER [ double precision, diagonal_H_matrix_on_psi_det, (N_det) ]
+ implicit none
+ BEGIN_DOC
+ ! Diagonal of the Hamiltonian ordered as psi_det
+ END_DOC
+ double precision, external     :: diag_h_mat_elem
+ integer                        :: i
+ 
+ do i=1,N_det
+   diagonal_H_matrix_on_psi_det(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
+ enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, barycentric_electronic_energy, (N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! TODO : ASCII Elephant
+ END_DOC
+ integer :: istate,i
+
+ barycentric_electronic_energy(:) = 0.d0
+
+ do istate=1,N_states
+   do i=1,N_det
+     barycentric_electronic_energy(istate) += psi_coef(i,istate)*psi_coef(i,istate)*diagonal_H_matrix_on_psi_det(i)
+   enddo
+ enddo
+
+END_PROVIDER
+