d3q Code

New README

New dependencies

makefile auto-generates the list of object files, the manual list is still present, I will remove it wafter testing

Clearify that it is the inner grid that is being set up

Annoying positional arguments replaced with keyword arguments, i.e. instead of specifying

d3_qq2rr.x 3 3 3 mat3R 1

you now specify

d3_qq2rr -o mat3R 3 3 3 -f 1

Where the order of arguments does not matter, also optional arguments work better and the possibility of writing intermediate D3 matrices has been added to import3py and recenter (option -w)

Added a CONJG to take the complex conjugate of the input D3 matrix, it is actually the d3q code that should be modified, to give the correct output, this is a quick work-around

A few quite important bug fixes thanks to Francesco Macheda who helped with debugging.

A factor 1/2 was missing in the SMA thermal conductivity i.e. the intrinsic HWHM was used instead of the intrinsic HWHM. On the other hand, the correct FWHM was used for the isotopic and casimi contribution, now all three values are consistent and, more importantly correct.

The CGP algorithm, being checkd on SMA, was also missing a factor 0.5

Removed obsolete linked list test

Much shorter makefile thanks to macros

Code adapted to new XML format, OLDXML not yet tested but should still work

minor changes