Re: [Wien] Understanding the subroutine in SRC_lapw1/RINT13.f

2017-05-24 Thread Laurence Marks
You are correct about what rint13.f does. It is a Simpson integrations using equal spacing (from the logarithm of the radial mesh). It is not written in the most clear code, you may want to compare it to charge*.f elsewhere which is cleaner. N.B., in parts of the code charge*.f has been changed to

[Wien] Understanding the subroutine in SRC_lapw1/RINT13.f

2017-05-24 Thread Dara Goldar
Dear Wien2k-team I am currently implementing a program that will compute the overlap between various (L)APW(+lo) eigenfunctions extracted from Wien2k-simulations. As I understand, the subroutine RINT13 computes the radial integral over two-component radial functions on an exponential mesh, which i