Added exrtapolation

plugins/Full_CI_ZMQ/EZFIO.cfg

@@ -12,7 +12,7 @@ interface: ezfio
 type: integer
 doc: Save data at each iteration :  1(Append) | 2(Overwrite) | 3(NoSave)
 interface: ezfio,ocaml
-default: 3
+default: 2
 
 [n_iter]
 interface: ezfio

scripts/generate_h_apply.py

@@ -33,7 +33,6 @@ filter_only_1h2p_double
 filter_only_2h2p_single
 filter_only_2h2p_double
 filterhole
-filter_integrals
 filter_only_1h1p_double
 filter_only_1h1p_single
 filterparticle

src/Determinants/H_apply.irp.f

@@ -303,7 +303,7 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
   enddo
   do j=1,N_states
     do i=1,N_selected
-      H_apply_buffer(iproc)%coef(i+H_apply_buffer(iproc)%N_det,j) = 0.d0
+      H_apply_buffer(iproc)%coef(i+H_apply_buffer(iproc)%N_det,j) = 1.e-8
     enddo
   enddo
   H_apply_buffer(iproc)%N_det = new_size

src/Utils/extrapolation.irp.f

@@ -0,0 +1,31 @@
+subroutine extrapolate_data(N_data, data, pt2, output)
+  implicit none
+  BEGIN_DOC
+  ! Extrapolate the data to the FCI limit
+  END_DOC
+  integer, intent(in)            :: N_data
+  double precision, intent(in)   :: data(N_data)
+  double precision, intent(in)   :: pt2(N_data)
+  double precision, intent(out)  :: output(N_data)
+
+  double precision :: data_rev(N_data), pt2_rev(N_data)
+  integer :: ifit, i,j
+  double precision :: ab(2), x(N_data,2), x_inv(2,N_data), y(N_data)
+
+  do i=1,N_data
+    data_rev(N_data+1-i) = data(i)
+    pt2_rev(N_data+1-i) = pt2(i)
+  enddo
+
+  do i=1,N_data
+    y(i) = data_rev(i)
+    x(i,1) = 1.d0
+    x(i,2) = pt2_rev(i)
+  enddo
+  do ifit=2,N_data
+    call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1))
+    ab = matmul(x_inv(1:2,1:ifit),y(1:ifit))
+    output(ifit) = ab(1)
+  enddo
+
+end