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Re: [abinit-forum] [Fwd: Re: How to obtain 5.4.2]


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  • From: Ronald Cohen <rcohen@ciw.edu>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] [Fwd: Re: How to obtain 5.4.2]
  • Date: Wed, 20 Jun 2007 11:41:25 -0400

OK--done, Thanks. Ron

On Jun 20, 2007, at 11:34 AM, Xavier Gonze wrote:

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>


Ronald Cohen
Geophysical Laboratory
Carnegie Institution of Washington
http://www.gl.ciw.edu/~cohen
rcohen@ciw.edu


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