How to calculate RAM for BSE

[Daniele Varsano]

Dear Fadil,

you can either:
1) using the iterative solver haydock in BSS_mode
2) or compile the code using the scalapack support and assign CPU in the BS_nCPU_LinAlg_DIAGO variable.

Best,

Daniele

[Fadil]

Dear Daniele,

Since I will calculate the excitonic eigenstates I have to use the diagonalization method.
I compiled the code using the scalapack support and set BS_nCPU_LinAlg_DIAGO as different variables like 2, 8, 16, but still does not work.
You can find the report and input files in the attachment.

Best

[Daniele Varsano]

Dear Fadil,
actually, I do not understand why there are problems in diagonalizing a 20kx20k matrix in you system as you should have enough memory.
In any case you can solve iteratively using haydock and then calculate the eigenvectors of a desired number of eigenstates using the slepc libraries, you can find here some instructions.

Best,
Daniele