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lapack subroutines for diagonization
Date: 2014/08/29 05:31
Name: John Chan

Dear Prof. Dr. Ozaki,

I have a question on using lapack subroutines for diagonizing Hamiltonian matrix based on nonorthogonal LCAO. I am trying to interpolate bands based on the elements of Hamiltonian and overlap stored in HS.out. I have used zhegv for the diagonization, but it failed that the diagonization gives me zero for all eigenvalues. Is zhegv suitable for such a business? Having a look over the subroutiens of openmx, I noted that it uses different lapack subroutines. For instance, if I understand correctly, it uses dsyevx in the subroutine Eigen_lapack.c after some transfermations. What is the standard way for soluting linear equations AX = lambda BX? And what would be you suggestion for my business? Thank you very much.

Best regards,

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Re: lapack subroutines for diagonization ( No.1 )
Date: 2014/08/29 18:36
Name: Artem  <>

Hi John,

I would suggest you first googling "generalized eigenvalue problem".

It can be done in a single line of code if you use Matlab or python numpy for example. I would strongly suggest you starting with that.

Then, the way I solved it in my home-made OpenMX code is following wrapper template:


I.e. the function you are looking for is ZGGEV.


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