Implementation of nonsymmetric Davidson solver #3
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…ymmetric diagonalization of reduced space.
evec_l and evec_r to the nonsym driver for the first guess (in) and the left and right eigenvectors (out).
expansion space with matrix.
4th iteration of slightly perturbated symmetric matrix.
issue that is to be fixed.
Working for not too large problem sets but crash at large sets. Bug which has not been found yet.
pairs and large matrices.
intermediate developement stage.
similarity transform.
and no lower eigenvalues with eigenvectors appeared.
with the convergence of the symmetric matrix.
20-30 searching for 2-3 eigenpairs.
for large matrices. encounter borders for sought eigenvalues e.g. 50 or 80.
correct energies setting the logical 'both' to false.
bulid get asymetric matrix from use_mat 5.
consecutive run with same guess.
correct sorting of the eigenvectors.
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The implementation of the nonsymmetric Davidson solver is able to solve for the right, left or both right and left eigenvectors in a simultaneously or consecutively way. The routine has been tested intensively on the testmatrix "use_mat=4" with "iseed=1". Besides, this routine has been interfaced with the cfour suite of chemistry programs and the robustness of the routine has been demonstrated. This Davidson solver is the product of a research project lasting from 2024-04-22 - 2024-08-22. Further readings about the performance of the routine are available in the corresponding research report.