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[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Ron,

Just introduce the two small modifications by hand ... Easy...
I did not produce a patch, only a diff.

Xavier

On 20 Jun 2007, at 14:46, Ronald Cohen wrote:

> -------- Original Message --------
> Subject:        Re: How to obtain 5.4.2
> Date:   Tue, 19 Jun 2007 15:56:18 -0400
> From:   Ronald Cohen <rcohen@ciw.edu>
> To:     Xavier Gonze <gonze@pcpm.ucl.ac.be>
> References: 	<466E933D.5040202@ciw.edu> <569C881A-AAD1-483C-9B02- 
> A3EF210703E3@pcpm.ucl.ac.be>  
> <AB53B39A62E99D4D8F55B625F6808D710304E4A5@CVCV0XI05.na.corning.com>  
> <466F499B.3020900@ciw.edu> <D5EFD9FB- 
> ADC1-4779-8DF8-2B3A7C4894B3@pcpm.ucl.ac.be> <7306BFAF- 
> F8A4-4129-903D-6DEEE86B3565@ciw.edu>
>
>
>
> When I try to do the patch you sent I get:
>
> patch <patchit
> patching file vtorho.F90
> patch: **** malformed patch at line 8: !   Accumulate sum over k  
> points for band, nonlocal and kinetic energies,
>
> Am I supposed to be using something other than patch?
>
>
> Thanks,
>
> Ron
>
> On Jun 19, 2007, at 3:00 PM, Ronald Cohen wrote:
>
> > I have downloaded and installed bzr, but do not find working  
> > directions on downloading 5.4.2 to try this test.
> >
> > Ron
> >
> > On Jun 18, 2007, at 10:28 AM, Xavier Gonze wrote:
> >
> > > Dear Ron,
> > >
> > > As far as I can judge, I have succeeded to output it by the  
> > > modifications of the routine vtorho
> > > attached below.
> > > And I have attached also an input file, derived from the one you  
> > > sent me
> > > (ecut and some other input variables have been modified for  
> > > speed ; I have two datasets, one for self-consistent, then
> > > non-self-consistent run ; ixc has been set to 1 - also in the psps).
> > > For dataset 2 , the kinetic energy is written in the log  file  
> > > (not in the output file), see line 1209 :
> > >
> > > -5.9182E-01 -5.9182E-01 -5.3070E-01 -5.3070E-01
> > >   vtorho : kinetic energy=    40.81174384327724
> > >   afterscfloop : fred=    0.000000000000000          
> > > 0.000000000000000
> > >
> > > Take the last printed value (it is incremented after each k point).
> > > In the official ABINIT version v5.4.3, I will make the output nicer.
> > >
> > > Please, test carefully, to be sure everything is coherent ...
> > >
> > > Best regards,
> > > Xavier
> > >
> > >
> > >
> > > On 13 Jun 2007, at 03:34, Ronald Cohen wrote:
> > >
> > > > Yes, exactly. That is what I want to do! So far I have not been  
> > > > able to see how to do so.
> > > >
> > > > Sincerely,
> > > >
> > > > Ron
> > >
> > > Modifications as for v5.4.2 (should be OK with v5.3.x also,  
> > > provided you find the
> > > correct location).
> > >
> > > --- orig/src/18seqpar/vtorho.F90
> > > +++ mod/src/18seqpar/vtorho.F90
> > > @@ -1094,7 +1094,7 @@
> > >      enlnk(1+bdtot_index : nband_k+bdtot_index) = enl_k(:)
> > >     end if
> > > -   if(iscf>0)then
> > > +   if(iscf>0 .or. iscf==-3 )then
> > > !   Accumulate sum over k points for band, nonlocal and kinetic  
> > > energies,
> > > !   also accumulate gradients of Enonlocal:
> > >      do iband=1,nband_k
> > > @@ -1110,6 +1110,9 @@
> > >        end if
> > >       end if
> > >      end do
> > > +!DEBUG
> > > +    write(6,*)' vtorho : kinetic energy=',energies%e_kinetic
> > > +!ENDDEBUG
> > >     end if
> > >     deallocate(eig_k,ek_k,grnl_k,occ_k,resid_k,ylm_k,zshift)
> > >     if (psps%usepaw==1) then
> > >
> > > <input>
> >
> > Ronald Cohen
> > Geophysical Laboratory
> > Carnegie Institution of Washington
> > http://www.gl.ciw.edu/~cohen <http://www.gl.ciw.edu/%7Ecohen>
> > rcohen@ciw.edu <mailto:rcohen@ciw.edu>
> >
> >
> > <Ronald Cohen.vcf>
>
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution of Washington
> http://www.gl.ciw.edu/~cohen <http://www.gl.ciw.edu/%7Ecohen>
> rcohen@ciw.edu <mailto:rcohen@ciw.edu>
>
>
> <Ronald Cohen.vcf>
>
>
> <rcohen.vcf>