@@ -29,18 +29,18 @@ from a well-chosen subspace of the full determinantal space.
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Compute a representation of the Hamiltonian within the space of guess vectors,
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- <img src =" ./figures/guess-vector-hamiltonian.png " height =" 50 " >
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+ <img src =" ./figures/guess-vector-hamiltonian.png " height =" 25 " >
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and then diagonalize this so-called "subspace Hamiltonian",
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- <img src =" ./figures/diag-subspace-hamiltonian.png " height =" 50 " >
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+ <img src =" ./figures/diag-subspace-hamiltonian.png " height =" 25 " >
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where * M* is the number of roots of interest. The current estimate of each of
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the * M* eigenvectors we want is a linear combination of the guess vectors,
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with the &alpha ; <sup >k</sup > subspace eigenvectors providing the
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coefficients, * viz.*
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- <img src =" ./figures/coefficients.png " height =" 50 " >
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+ <img src =" ./figures/coefficients.png " height =" 60 " >
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The dimension of *** G*** is typically very small (perhaps a dozen times the
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number of guess vectors, * L* ), so one can used a standard diagonalization
@@ -55,11 +55,11 @@ elements must be computed "on the fly" during the computation of each
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Build a set of "correction vectors",
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- <img src =" ./figures/correction-vectors.png " height =" 50 " >
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+ <img src =" ./figures/correction-vectors.png " height =" 30 " >
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where the "residual" vectors are defined as
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- <img src =" ./figures/residual-vectors.png " height =" 50 " >
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+ <img src =" ./figures/residual-vectors.png " height =" 60 " >
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and * N* is the dimension of the Hamiltonian (i.e. the number of determinants).
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The inverse appearing in the definition of the correction vectors is commonly
@@ -106,7 +106,7 @@ dimension to something more manageable before continuing the Davidson-Liu
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algorithm. A typical choice is to collapse to the current best set of guesses
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using the equation given above for the current final eigenvectors:
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- <img src =" ./figures/final-eigenvectors.png " height =" 50 " >
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+ <img src =" ./figures/final-eigenvectors.png " height =" 60 " >
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#### References
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- <b id =" f1 " >1</b >: E.R. Davidson, "The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices," * J. Comput. Phys.* ** 17** , 87 (1975).[ up] ( #r1 )
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