#bondalyzer

[twilsonco]

Interpolation between points on a 3d grid

I have an idea for improving the #interpolation in #Bondalyzer and other add ons.

Basically, the idea is to combine linear and logarithmic interpolation. Rho and its derivatives change logarithmically in the direction radial to an atom, and linearly (mostly) normal to the radial direction. So, use a linear combination of logarithmic and linear interpolation for the point, using the dot product of gradient with the interpolation direction as the weights. The vectors being dotted with gradient are the eight vectors originating at the point and terminating at the eight vertices of the cell within which the point lies. I’ll think more about it later.

#BAND data loader

Today I got the ADF to Dat converter (now known as the Tape41_Maker) mostly updated to work for generating t41 files from BAND runkf and run files. Hopefully by Monday I’ll have this and the data loader to load the t41 into Tec360 finished.

via https://dayone.me/29GSzuM

[twilsonco]

#Bondalyzer refresh

Today I got as far as the beginning of critical point searching. This includes redoing the setting of AuxData stuff using wrapper functions for convenience, and the calculation of DGradMag.

Tomorrow I’ll make a critpoints class and get at least as far as the beginning of gradient path use, starting with bond-atom lines.

via https://dayone.me/29GRzkW

[twilsonco]

Link time code generation

I read about this, and apparently it gives the linker uncompiled(ish) code in the .obj files, and the linker then invoked the compiler back end so that the back end has full access to the information of how functions are calling each other etc.. This lets the compiler be more aggressive with optimizations, so I hope I get a speed boost out of it.

I turned it on for #GSL, #Meshgen and all the #Bondalyzer add-ons, and they built successfully. I’ve yet to test them all to make sure they still work, but I have a good feeling.

via https://dayone.me/29GLzpe

[twilsonco]

#GradientBundleAnalysis

Didn't get a whole lot done today. New Year's and all…

I started making a gradient path class, but I realized that I still need to provide the ability to see if you are still inside the system or not, and I need to use the GSL differential equation solver in a flexible way so that I can still control what happens when I reach the boundary or critical point collision that ends the gradient path. It shouldn't be too hard to get to the point where I can run a basic test case and see if this is a viable way of creating gradient paths. If so, maybe the performance is worth implementing this in #Bondalyzer as well, but I doubt it.

via https://dayone.me/29GBz2L