Any follow ups on the message below? Alexander? Regards, Manoj On Wed, 8 Oct 2008, Manoj Srivastava wrote:
> > Dear All, > Is any body familiar with the scatter_forw.f90 subroutine of PWCOND? I > think there is a bug in this subroutine at the place where you calculate > intw2, which is z integration of nonlocal wavefunction with beta function. > I have looked up the necessary formulae in the Choi & Ihm's paper (PRB 59, > 2267, Jan 1999). In the paper, nonlocal wavefunction has 3 terms, one of > which contains beta function, say W. The other two parts dont have any W > in them, rather they are just plane wave solution. (Please have a look at > equation 24 and 26 of the paper ). So, when we are doing z integration of > nonlocal wavefunction with beta function W, we should have three terms, > one of which should contain two W, but rest should just have one W. On the > other hand in the code all three terms contain two beta functions!! > (please have a look at line 228 of scatter_forw.f90). I am wondering if my > understanding is right? > I have one more question in the later part of the same subroutine. What > does the lapack subroutine > ZGESV(2*n2d,2*n2d+norb*npol,amat,2*n2d,ipiv,xmat,2*n2d,info) > do? > I tried to look it up and i got the idea that it is trying to solve > amat*x=xmat, with amat and xmat known and x unknown, and at the end of > calculation it stores x in xmat. > so, basically it does-- x=[(amat)^(-1)]*xmat. Am i right? So, it changes > the structure of xmat from what is defined in 'constructs matrices' > part. Is it correct? > Also, afterwards in this code where it 'rotates integrals' is not very > clear to me. > Could somebody please tell me in little detail, what is going on > here? Also, is this subroutine written just on the basis of Choi and Ihm > paper, or are there more reference to it? If yes, would someone mind > mentioning them? > > Regards, > Manoj Srivastava > Physics Graduate Student > University of Florida, > Gainesville,FL, USA > >