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Dressing OK
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@ -1,4 +1,4 @@
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program diagonalize_h
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program dmc_dress
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
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! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
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@ -9,7 +9,7 @@ program diagonalize_h
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touch read_wf
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touch read_wf
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call pre
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call pre
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call routine
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call routine
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call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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! call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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end
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end
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subroutine pre
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subroutine pre
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@ -22,6 +22,7 @@ subroutine pre
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tmp(1:N_det,1:1) = matmul(h_matrix_dressed(1:N_det,1:N_det), right(1:N_det,1:1))
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tmp(1:N_det,1:1) = matmul(h_matrix_dressed(1:N_det,1:N_det), right(1:N_det,1:1))
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res(1:1,1:1) = matmul(left(1:1,1:N_det), tmp(1:N_det,1:1))
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res(1:1,1:1) = matmul(left(1:1,1:N_det), tmp(1:N_det,1:1))
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print *, 'E_in = ', res(1,1)
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print *, 'E_in = ', res(1,1)
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print *, 'HPsi/c0 = ', tmp(1,1)/psi_coef(1,1)
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end
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end
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subroutine routine
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subroutine routine
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implicit none
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implicit none
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@ -14,10 +14,14 @@
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l = dressed_column_idx(1)
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l = dressed_column_idx(1)
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do j = 1, n_det
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do j = 1, n_det
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if (j == l) cycle
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dressing_column_h(j,1) = dmc_delta_h(j)
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dressing_column_h(j,1) = dmc_delta_h(j)
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dressing_column_h(l,1) -= psi_coef(j,1) * dmc_delta_h(j) / psi_coef(l,1)
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dressing_column_h(l,1) -= psi_coef(j,1) * dmc_delta_h(j) / psi_coef(l,1)
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enddo
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enddo
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dressing_column_h(l,1) = dressing_column_h(l,1) * 0.5d0
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dressing_column_h(l,1) += dmc_delta_h(l)
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dressing_column_h(l,1) *= 0.5d0
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print *, 'COUCOU XXX'
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END_PROVIDER
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END_PROVIDER
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