Siesta

Diag.Algorithm expert

Asked by Armando

Hello,

I've looked into the SIESTA manual and there is currently an option to use a particular diagonalization option, I'm interested in the 'expert' option which allows to calculate specific eigenvalues and eigenvectors, I assume it's based on the zheevx lapack routine. I'd like to know if I choose this option the bands calculated will come in the number I choose previously for flag 'NumberOfEigenStates'?,

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Launchpad Janitor (janitor) said : 		#1

This question was expired because it remained in the 'Open' state without activity for the last 15 days.

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Nick Papior (nickpapior) said : 		#2

1) yes, it is based on the zheevx routine
2) yes, this allows limiting the number of eigenstates calculated to `NumberOfEigenStates`