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https://github.com/LCPQ/quantum_package
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Added exrtapolation
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@ -12,7 +12,7 @@ interface: ezfio
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type: integer
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type: integer
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doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave)
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doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave)
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interface: ezfio,ocaml
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interface: ezfio,ocaml
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default: 3
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default: 2
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[n_iter]
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[n_iter]
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interface: ezfio
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interface: ezfio
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@ -33,7 +33,6 @@ filter_only_1h2p_double
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filter_only_2h2p_single
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filter_only_2h2p_single
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filter_only_2h2p_double
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filter_only_2h2p_double
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filterhole
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filterhole
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filter_integrals
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filter_only_1h1p_double
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filter_only_1h1p_double
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filter_only_1h1p_single
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filter_only_1h1p_single
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filterparticle
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filterparticle
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@ -303,7 +303,7 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
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enddo
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enddo
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do j=1,N_states
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do j=1,N_states
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do i=1,N_selected
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do i=1,N_selected
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H_apply_buffer(iproc)%coef(i+H_apply_buffer(iproc)%N_det,j) = 0.d0
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H_apply_buffer(iproc)%coef(i+H_apply_buffer(iproc)%N_det,j) = 1.e-8
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enddo
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enddo
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enddo
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enddo
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H_apply_buffer(iproc)%N_det = new_size
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H_apply_buffer(iproc)%N_det = new_size
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31
src/Utils/extrapolation.irp.f
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31
src/Utils/extrapolation.irp.f
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@ -0,0 +1,31 @@
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subroutine extrapolate_data(N_data, data, pt2, output)
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implicit none
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BEGIN_DOC
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! Extrapolate the data to the FCI limit
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END_DOC
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integer, intent(in) :: N_data
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double precision, intent(in) :: data(N_data)
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double precision, intent(in) :: pt2(N_data)
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double precision, intent(out) :: output(N_data)
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double precision :: data_rev(N_data), pt2_rev(N_data)
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integer :: ifit, i,j
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double precision :: ab(2), x(N_data,2), x_inv(2,N_data), y(N_data)
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do i=1,N_data
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data_rev(N_data+1-i) = data(i)
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pt2_rev(N_data+1-i) = pt2(i)
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enddo
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do i=1,N_data
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y(i) = data_rev(i)
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x(i,1) = 1.d0
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x(i,2) = pt2_rev(i)
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enddo
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do ifit=2,N_data
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call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1))
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ab = matmul(x_inv(1:2,1:ifit),y(1:ifit))
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output(ifit) = ab(1)
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enddo
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end
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