Messages

1

General Questions and Answers / Re: Access to Hamiltonian or Density Matrix

« on: April 26, 2011, 05:30 »

I would like to point out one small typo in line 19. This line is for H but not S, thus the "sparse_S" should be "sparse_H"。
After correct this typo, the script can do the extraction of H and S exactly.

Thank you so much!

2

General Questions and Answers / Re: Access to Hamiltonian or Density Matrix

« on: April 14, 2011, 05:39 »

Thank you so much. That is what I want. I will try that later.

3

General Questions and Answers / Re: Access to Hamiltonian or Density Matrix

« on: April 12, 2011, 03:33 »

Thank you so much.
What I want to do is to extract the density matrix or Hamiltonian so that I can calculate some other physical properties.
First, I want to try a bulk configuration, and further more, if possible, I also want to try the scattering region of a device configuration.

4

General Questions and Answers / Access to Hamiltonian or Density Matrix

« on: April 11, 2011, 07:48 »

I wonder if there is any method that the users of ATK can access or export Hamiltonian / Density Matrix so that they can do some other analysis of the system.
Hopefully ATK developer can give a positive answer.
Thank you so much.