[Pw_forum] possible bug in scatter_forw.f90

Alexander smogunov at sissa.it
Mon Oct 20 08:23:11 CEST 2008 

Dear Manoj

On Thursday 16 October 2008 23:15, Manoj Srivastava wrote:
> Dear Alexandar,
>  Thank you very much. Your answers make sense and now i have better
> understanding of the subroutine scatter_forw.f90.  I have one question
> about poten.f90 subroutine, where you calculate the V(p,gper) in each
> slices of the slab(equation 15). I have a question about Gz, which is
> 2*pi*q/L, with [-N/2]+1<=q>=[N/2]. Now in the code at the line at the line
> 60, you have Gz multiplied with bg(3,3). I kind of understand this is
> because 3rd direction is perpendicular to xy plane, 
Exactly. As it is implemented now pwcond deals with systems 
having monoclinic unit cell, i.e. such that a3 is perpendicular to both a1 and 
a2 (a1 and a2 are not necessary orthogonal one to another) and the direction 
of transport is a3. This seems to us the most general setup for transport and 
I do not think we should consider at the moment the situation where the a3 is 
not perpendicular to the xy plane.

Best regards, 
Alexander

> but not totally clear 
> about it. Would you mind explaining? my other question is when reciprocal
> space vectors b1, b2 and b3 are not orhogonal to each other, which is
> more general case, then should not we take bg(1,3) and bg(2,3) in there
> too?
>  Thank you once again for listening to my questions and i hope i am
> not bothering you too much.
>
> Regards,
> Manoj Srivastava
> Physics Graduate Student
> Department of Physics
> Gainesville, FL, USA.
>
> have  On Wed, 15 Oct 2008, Alexander wrote:
> > Dear Manoj
> >
> > On Tuesday 14 October 2008 17:49, Manoj Srivastava wrote:
> > > Dear Alexader,
> > >
> > >  Thank you very much for your reply. I was out of town and could not
> > > see the message till yesterday. I have some questions on it, it would
> > > be great if you could answer them.
> > >
> > > On Fri, 10 Oct 2008, Alexander wrote:
> > > > Dear Manoj
> > > >
> > > > On Friday 10 October 2008 05:20, Manoj Srivastava wrote:
> > > > > 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?
> > > >
> > > > Your understanding is wrong. On the line 228 you add to the integral
> > > > ONLY contribution with two beta functions (from the 1st term in the
> > > > nonlocal function, see Eq. 24) but on the line 393 the contribution
> > > > from the 2nd term is added too. There is no 3rd term since every step
> > > > you rotate your local solutions \psi_n in such a way that b_{\lambda
> > > > \alpha lm} vanish (see the paragraph after Eq. 37).
> > >
> > >   I believe that the equations 40, 41 and 42 implemented in the code
> > > are in the momentum space. In the code, intw2 has 3 terms. We can tell
> > > this by looking at the subroutine integrals.f90, where int2d is
> > > defined. Now, by looking at the choi& Ihm 's paper, the very first term
> > > of psi{alpha,l,m} has f{lambda,alpha,l,m}(equation26).And, if we
> > > substitute this in equation 40, we should just get one term. I am just
> > > confuesd on the fact that how come this one term in paper gets
> > > transformed into 3 terms of the code!
> >
> > intw2(alpha,beta) is the integral of nonlocal solution (24) with w
> > functions, intw2(alpha,beta) = \int_{0,d} w_{alpha}(r)*psi_{beta}(r)dr,
> > where alpha,beta={alpha,l,m} in the paper. In each slab it will have TWO
> > contributions from the first and second terms of (24), the one from the
> > third term vanishes as I explained before. These two contributions are
> > calculated on the lines  228  and 393 of the code. The integrals intw1
> > (alpha,n)=\int_{0,d} w_{alpha}(r)*psi_{n}(r)dr are the integrals of local
> > solutions (17) with the same projector functions w.
> > The integrals intw2 and intw1 have nothing to do with boundary conditions
> > (40). They enter in (11) and are needed to construct the final solutions
> > according to Eq.(10). Substituting the form of this solution (10) in the
> > boundary conditions (40) you will be led to the generalized eigenvalue
> > problem, AX=exp(ikd) BX, with known matrices A and B and unknown
> > coefficients X={a_n,C_{alpha,l,m}} defining the resulting solution (10).
> >
> > > Would you mind explaining? Also, the integrals that are defined in the
> > > code are only in the slabs (nz1), so how are you taking the integration
> > > in the region (0,d), which we need according to equations 40, 41 and 42
> > > ?
> >
> > When you go over slabs you add new contributions to the integrals intw1
> > and intw2 (see the line 228 for the first contribution to intw2 and the
> > part "add to the integrals" for another contribution to intw2 and
> > contributions to intw1) so at the end you obtain integrals over all the
> > region.
> >
> > Regards,
> > Alexander
> >
> > > >  > > 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?
> > > >
> > > > Here, you are right.
> > > >
> > > > > > 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?
> > > >
> > > > As I explained before rotation means that every step (at each slab)
> > > > you make a linear combination of local solutions \psi_n with the
> > > > transformation matrix  h_{nn'} (see the last paragraph on the p.
> > > > 2270). so that the new solutions have the property:
> > > > b_{\lambda n} = \delta_{\lambda n} and the new nonlocal solutions
> > > > have b_{\lambda \alpha lm}=0. Doing this transformation of local and
> > > > nonlocal solutions you should also perform the corresponding
> > > > transformations of the integrals.
> > > >
> > > > > > 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?
> > > >
> > > > Unfortunately, the paper of Choi and Ihm is very detail, and in the
> > > > PWCOND code we followed it very closely, so no more references
> > > > are needed. In our papers we just extended those ideas to ultrasoft
> > > > pseudopotentials, magnetism, spin-orbit coupling and so on.
> > > >
> > > > Hope this helped you,
> > > > regards, Alexander
> > > >
> > > > > > Regards,
> > > > > > Manoj Srivastava
> > > > > > Physics Graduate Student
> > > > > > University of Florida,
> > > > > > Gainesville,FL, USA
> > > > >
> > > > > _______________________________________________
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> > >
> > > Once again thank you very much for your help. I appreciate it.
> > >
> > > Regards,
> > > Manoj Srivastava
> > >
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