[molpro-user] Fwd: Re: "noprint" table argument not working

[Martin Beseda]

-------- Forwarded Message --------
Subject: 	Re: "noprint" table argument not working
Date: 	Fri, 27 Oct 2017 08:57:37 +0200
From: 	Molpro (Klaus Doll) <molpro at molpro.net>
To: 	Martin Beseda <martin.beseda at vsb.cz>



Dear Martin,
this has hopefully been fixed now, and it should be available with the 
next patch of Molpro2015.
As a workaround, something like:
cat energs_n2  | grep -v PRINTBASES
should work.

best wishes
Klaus

On 25.10.2017 17:37, Molpro (Klaus Doll) wrote:
> Dear Martin,
> yes, it looks like a bug. The command works for what is written in the 
> .out file, but not to the file used in the save command,
> energs_n2 .
> I'll keep you updated,
> best wishes
> Klaus
>
> On 24.10.2017 14:27, Martin Beseda wrote:
>> Hello,
>>
>> i'd like to print my tables without column headers. I've found the 
>> parameter "noprint" in the user guide 
>> <https://www.molpro.net/info/2015.1/doc/manual/node97.html>, so I 
>> tried to use it like this:
>>
>>
>> ***,N2
>>
>> memory,256,m;
>> gthresh,energy=1.0d-10
>>
>>
>> RRN=1.103816d0
>> RINI=1.0d0
>> RINC=-0.01d0
>> RNMB=20
>>
>> $mybases=[cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z, cc-pV6Z, aug-cc-pVDZ, 
>> aug-cc-pVTZ, aug-cc-pVQZ, aug-cc-pV5Z, aug-cc-pV6Z]
>>
>> !===============
>> PROC CalcEnergs
>> !===============
>> DO baseind=1,#mybases
>> DO i=1,RNMB
>>  !
>>  RR=(RINI+i*RINC)/2.0d0
>>  dist(i)=RR*2.0d0
>>  basis=mybases(baseind)
>>  !
>>  symmetry,x,y,z
>>  !
>>  geometry={
>>   ang
>>   N         0.0d0 0.0d0 -RR
>>   N         0.0d0 0.0d0  RR
>>  }
>>  !
>>  WF,NELEC=14
>>  rhf
>>  rccsd(t),maxit=200
>>  !
>>  energ(i)=energy
>>  !
>>  printbases(i)=$mybases(baseind)
>> ENDDO
>>  table,printbases,dist,energ
>>  print,table
>>  noprint,heading,title
>>  type,csv
>>  save,energs_n2
>> ENDDO
>>  !
>> ENDPROC
>>
>> !=============
>> ! CALCULATION
>> !=============
>> CalcEnergs
>> ---
>>
>> But the header is still included in the output file. I suppose it's a 
>> bug.
>>
>>
>> Could you, please, have a look at it? Thank you very much.
>>
>>
>> Best regards,
>>
>> Martin Beseda
>>
>

-- 
Klaus Doll
Molpro Quantum Chemistry Software
University of Stuttgart
Institute of Theoretical Chemistry
Pfaffenwaldring 55
D-70569 Stuttgart
Germany

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