[Wannier] ndegen variable in plot.F90

[Gianluca Giovannetti]

Sorry guys,

this email was not for you. :-)

cheers,

G.

On Thu, Mar 11, 2010 at 8:12 AM, Gianluca Giovannetti <
gianluca.giovannetti at gmail.com> wrote:

> Ciao Massimo,
>
> dopo aver lottato a lungo con questa storia dell` interfaccia ho scritto a
> dei giapponesi che usano anche loro wannier90 per tirare fuori la matrice
> ridotta. ho dubbi che ci sia qualcosa di sbagliato nell`interpretazione
> delle uscite di Wannier.
> ti faccio sapere.
>
> ciao
>
> G.
>
>
> On Wed, Mar 10, 2010 at 2:39 PM, Gianluca Giovannetti <
> gianluca.giovannetti at gmail.com> wrote:
>
>> Dear All,
>>
>> in the file plot.F90 of Wannier i see a piece:
>>
>>
>>     do loop_kpt=1,total_pts
>>        ham_kprm=cmplx_0
>>        if (index(bands_plot_mode,'s-k').ne.0) then
>>           do loop_rpt=1,nrpts
>>
>> rdotk=twopi*dot_product(plot_kpoint(:,loop_kpt),irvec(:,loop_rpt))
>>              fac=exp(cmplx_i*rdotk)/real(ndegen(loop_rpt),dp)
>>              ham_kprm=ham_kprm+fac*ham_r(:,:,loop_rpt)
>>           end do
>>        elseif (index(bands_plot_mode,'cut').ne.0) then
>>           do loop_rpt=1,nrpts_cut
>>
>> rdotk=twopi*dot_product(plot_kpoint(:,loop_kpt),irvec_cut(:,loop_rpt))
>> !!$[aam] check divide by ndegen?
>>              fac=exp(cmplx_i*rdotk)
>>              ham_kprm=ham_kprm+fac*ham_r_cut(:,:,loop_rpt)
>>           end do
>>        else
>>
>>
>> what it is "ndegen" variable?
>>
>> Once i get the H(n,m,R) in the file _hr.dat (in which are printed
>> irvec(:,loop_rpt) and ham_r(:,:,loop_rpt)  as coded  in hamiltonian.F90)  i
>> usually work  postprocessing it and  i can get the correct Fourier Trasform
>> (i can check the bands structure for example) only if i use ndegen as above
>> (the values of this variable can be printed out with "iprint =3").
>>
>> this variable ndegen is updated in hamiltonian.F90  at the subroutine
>> hamiltonian_wigner_seitz(count_pts)  but i have problem to understand what
>> it is.
>> could you give me some more details?
>>
>> thank you.
>>
>> Gianluca
>>
>>
>>
>>
>
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