QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Fabian Ducry on May 24, 2017, 12:10

Title: Exporting DynamicalMatrix with higher precision
Post by: Fabian Ducry on May 24, 2017, 12:10

Dear all

I have computed the DynamicalMatrix of a system. Now I would like to export the matrix. Using

Code

 dynamical_matrix.nlprint('dynamical_matrix.txt')

prints the matrix at the available k-point to the file dynamical_matrix.txt. However, it does so only up to two decimals.

Is there a way to increase the precision?
Alternatively, how could I access the data in the object? Then I could write my own print function.

Thanks in advance!

Fabian Ducry

Title: Re: Exporting DynamicalMatrix with higher precision
Post by: Anders Blom on May 24, 2017, 17:49

It's doable, but not as easily as for some other objects we have. We don't want to publicly give out the solution just now (just because it involves a lot of internal stuff which may confuse people more than help, if they find this post in the future), but if you email [email protected] we can provide it privately.

What I also think we should do is to change the printing from currently %10.2f to something better (fixed precision, not fixed decimals). We can probably get that done in the 2017 final release.

Title: Re: Exporting DynamicalMatrix with higher precision
Post by: Fabian Ducry on May 25, 2017, 13:32

Thank you for the reply. I will do as you suggested.

Fabian Ducry