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#281 Sparsity and cutoff in qm_bound

Core functionalities
closed
Burkhard Schmidt
None
2023-02-22
2023-01-24
Burkhard Schmidt
No

A few changes are needed within the classdef for eigenstate calculations

  • Check treatment of sparsity in lines 72-75 of setup.m
  • Check setup of potential matrices in lines 68-89 of setup.m
  • Set cutoff to default value, e.g. the machine epsilon in the classdef eigen.m
  • Check calculation of density of Hamiltonian matrix in diag.m
  • Change from option 'sm' (smallest magitude) to option 'sr' (smallest real) when using sparse eigensolver eigs withinin diag.m.
  • Another option: compute eigenvalues near a numeric sigma value that is nearly equal to an eigenvalue

Discussion

  • Burkhard Schmidt

    Burkhard Schmidt - 2023-02-01
    • status: pending --> open
     

  • Burkhard Schmidt

    Burkhard Schmidt - 2023-02-01
    • Description has changed:

    Diff:

    --- old
+++ new
@@ -5,4 +5,4 @@
 * Set cutoff to default value, e.g. the machine epsilon in the classdef [eigen.m](https://sourceforge.net/p/wavepacket/matlab/git/ci/master/tree/Sources/+ham/@eigen/eigen.m)
 * Check calculation of density of Hamiltonian matrix in [diag.m](https://sourceforge.net/p/wavepacket/matlab/git/ci/master/tree/Sources/+ham/@eigen/diag.m)
 * Change from option 'sm' (smallest magitude) to option 'sr' (smallest real) when using sparse eigensolver *eigs* withinin [diag.m](https://sourceforge.net/p/wavepacket/matlab/git/ci/master/tree/Sources/+ham/@eigen/diag.m). 
-* Perhaps also to be added as a an option: compute eigenvalues near a numeric *sigma* value that is nearly equal to an eigenvalue
+* Perhaps also to be added as an option: compute eigenvalues near a numeric *sigma* value that is nearly equal to an eigenvalue
     

  • Burkhard Schmidt

    Burkhard Schmidt - 2023-02-02
    • Description has changed:

    Diff:

    --- old
+++ new
@@ -5,4 +5,4 @@
 * Set cutoff to default value, e.g. the machine epsilon in the classdef [eigen.m](https://sourceforge.net/p/wavepacket/matlab/git/ci/master/tree/Sources/+ham/@eigen/eigen.m)
 * Check calculation of density of Hamiltonian matrix in [diag.m](https://sourceforge.net/p/wavepacket/matlab/git/ci/master/tree/Sources/+ham/@eigen/diag.m)
 * Change from option 'sm' (smallest magitude) to option 'sr' (smallest real) when using sparse eigensolver *eigs* withinin [diag.m](https://sourceforge.net/p/wavepacket/matlab/git/ci/master/tree/Sources/+ham/@eigen/diag.m). 
-* Perhaps also to be added as an option: compute eigenvalues near a numeric *sigma* value that is nearly equal to an eigenvalue
+* Another option: compute eigenvalues near a numeric *sigma* value that is nearly equal to an eigenvalue
    • status: open --> closed
     

  • Burkhard Schmidt

    Burkhard Schmidt - 2023-02-22

    Apparently, Octave has problems with the sigma value. For example Demos\ExcitonPhonon\TISE\Cyclic\N=03 is crashing

     

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