[Wien] Strange results lapwdm

[Pavel Novak]

Dear Lyudmila and all other lawdm users,

I'll look at the problem over the weekend. After the last modification I 
did not do much testing.

Regards Pavel


On Fri, 8 Jun 2012, Lyudmila Dobysheva wrote:

> I see in radint.f
>           if(krad.le.1)then
>           A11(i)=rf1(i,l,is1,if1)
>           A21(i)=rf2(i,l,is1,if1)
>           A12(i)=rf1(i,l,is2,if2)
>           A22(i)=rf2(i,l,is2,if2)
>           else if((krad.eq.2).or.(krad.eq.3))then
>   ...
>           else if(krad.eq.4)then  ! WIEN2k_5 approx.
>   ...
>           else if(krad.gt.10)then  ! <r**krad>
>            A11(i)=rf1(i,l,is1,if1)*rx(i)**(dfloat(krad)/2.)
>            A21(i)=rf2(i,l,is1,if1)*rx(i)**(dfloat(krad)/2.)
>            A12(i)=rf1(i,l,is2,if2)*rx(i)**(dfloat(krad)/2.)
>            A22(i)=rf2(i,l,is2,if2)*rx(i)**(dfloat(krad)/2.)
>           else if(krad.lt.-10)then  ! <1/r**krad>
>            A11(i)=rf1(i,l,is1,if1)/rx(i)**(dfloat(krad)/2.)
>            A21(i)=rf2(i,l,is1,if1)/rx(i)**(dfloat(krad)/2.)
>            A12(i)=rf1(i,l,is2,if2)/rx(i)**(dfloat(krad)/2.)
>            A22(i)=rf2(i,l,is2,if2)/rx(i)**(dfloat(krad)/2.)
> When krad negative it executes first block (krad.le.1), when krad >10 it 
> looks like r**(krad), and not 1/r**1
>
> And if to really make the redirection for the case krad < 11 it will do 
> 1/r**(krad); as krad negative, so again r**(|krad|).
> So, I see three points under question
> 1) in the first block
> if(krad.le.1)then
> It should be changed to something like:
> if(krad.le.1.AND.krad.ge.0)then
> 2) *rx(i)**(dfloat(krad)/2.) in last but one block to something like:
> *rx(i)**(dfloat(krad-10)/2.)
> 3) /rx(i)**(dfloat(krad)/2.) in the last block to something like:
>    /rx(i)**(dfloat( - krad+10)/2.)
>
> It is a very quick view, maybe I didn't understand something.
>
> We need Pavel.
>
> Best regards to all
>   Lyudmila Dobysheva
>
> On 07.06.2012 18:58, David Tompsett wrote:
>>  That is a good idea, with RINDEX= -11 we obtain:
>> : XOP  1  0     0.98974     0.00000     0.98974
>>  On Thu, Jun 7, 2012 at 2:53 PM, Gavin Abo <gsabo at crimson.ua.edu
>>      RINDEX = 11 => r**krad for krad > 10 => :XOP 104670.12 (large number)
>>      Adding a negative sign will change the calculation:
>>      RINDEX = -11 => 1/r**krad for krad < 10 => :XOP ? (small number)
>>      File of reference: $WIENROOT/SRC_lapwdm/radint.f
>>      On 6/7/2012 7:08 AM, David Tompsett wrote:
>> >      Thanks for the response. The option r-index = 11 is not in the UG,
>> >      but is documented in Pavel Novak's technical report on the
>> >      Hyperfine Field calculation so other users may strike it in future.
>> >      On Thu, Jun 7, 2012 at 7:47 AM, Peter Blaha
>> >          You have to check directly in the code. Without looking in the
>> >          code I do not know what r-index = 11  should do ? I guess this
>> >          is not a documented option, but Pavel Novak migth have put in
>> >          something ....
>> >          Am 06.06.2012 14:11, schrieb David Tompsett:
>> >              the radial distribution of orbitals i.e. <r>.
>> >              I have attempted the simplest case that I could think of,
>> >              the hydrogen atom in a large cell.
>
>> >              ran "x lapwdm -up" with input:
>> > 
>> >              -9.     Emin cutoff energy
>> >              1       number of atoms for which density matrix is 
>> >              calculated
>> >              1 1 0  index of 1st atom, number of L’s, L1
>> >              11 1   r-index, (l,s)-index
>> > 
>> >              From the solution of the Schroedinger equation for a
>> >              Hydrogen atom, the
>> >              result should be <r> = 1.5 au.
>> >              However the result from :XOP in the output of lapwdm is
>> >              104670.12. I do
>> >              not know what the units are. Also, the value of this
>> >              result seems to
>> >              vary strongly with the RMT.
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