[molpro-user] Syntax of symmetry command in MOLPRO 2009.1

[Peter Knowles]

The outcomes of this discussion are that in a future version of Molpro

1. The manual will be cleaned up
2. symmetry= will no longer be allowed input; the symmetry variable,  
used internally, will be made read-only.

Sorry that these rough edges have tripped up a few people.
Peter

On 25 Aug 2009, at 09:20, Andy May wrote:

> Terry,
>
> The 'SYMMETRY' internal variable is indeed the variable which is  
> altered
> by the:
>
> [symmetry,options]
>
> directive, so modifying with symmetry= is not recommended. Whilst it  
> is
> not recommended to use or modify this variable, actually you will  
> find that:
>
> symmetry='NoSym'
>
> does work, although this may not be the case in the future so please
> don't use this syntax. The reason you see the segfault without the  
> quotes:
>
> symmetry=NoSym
>
> is because the program is expects non-quoted numbers to be numeric.
>
> Furthermore, if you don't perform any quantum chemistry, the following
> complete input will work just fine:
>
> symmetry='hello world'
> show,symmetry
>
> Although, once again I would strongly recommend the choice of a
> different variable name.
>
> Best wishes,
>
> Andy
>
>
> Terry Frankcombe wrote:
>> Hi Andy
>>
>> On Tue, 2009-08-25 at 08:45 +0100, Andy May wrote:
>>> Terry,
>>>
>>> This is because you have made exactly the error which is in the  
>>> manual
>>> and being discussed. The equals sign should be a comma, i.e.:
>>
>> Certainly.  But why should this cause a segfault in multi?  It  
>> should be
>> a no-op, surely?
>>
>> Ciao
>> Terry
>>
>>
>>> 2009.1 input:
>>>
>>>  ! uncommenting this (and removing NoSym form the geom) segfaults
>>> symmetry,NoSym
>>> geometry={ ! NoSym
>>>
>>> 2008.1 input:
>>>
>>>  ! uncommenting this (and removing NoSym form the geom) segfaults
>>> !symmetry,NoSym
>>> geometry={ NoSym
>>>
>>> Best wishes,
>>>
>>> Andy
>>>
>>> Terry Frankcombe wrote:
>>>> Hi folks
>>>>
>>>> It just so happens that I've been fighting with this very thing!
>>>>
>>>> It gets worse though.  If I specify symmetry=NoSym then the multi
>>>> program segfaults.  That's after a successful SCF calculation, in  
>>>> 2008.1
>>>> and 2009.1 on two different architectures.  The geometry in my  
>>>> case is
>>>> C1 (see below).  Specifying NoSym in the geometry block or letting
>>>> molpro work out there's no nontrivial symmetry works fine in  
>>>> 2006.1 and
>>>> 2008.1 (and 2009.1 for the latter case).
>>>>
>>>> Is there a special variable "symmetry" that's being clobbered or
>>>> something?
>>>>
>>>>
>>>> basis=VDZ
>>>>  ! uncommenting this (and removing NoSym form the geom) segfaults
>>>> !symmetry=NoSym
>>>> geometry={ NoSym
>>>>           O1
>>>>           H1 O1 rOH1
>>>>           H2 O1 rOH2 H1 aHOH
>>>>           O2 O1 rOO H1 aOOH H2 di}
>>>> rOH1 = 1.830
>>>> rOH2 = 1.830
>>>> aHOH = 102
>>>> rOO = 4.0
>>>> aOOH = 50
>>>> di   = 160
>>>> {HF; WF 18 1 2}
>>>> {CASSCF}
>>>>
>>>>
>>>>
>>>>
>>>> On Mon, 2009-08-24 at 18:52 -0400, jacek klos wrote:
>>>>> Dear Molpro Users,
>>>>>
>>>>> The current manual for 2009.1 version of Molpro specifies   
>>>>> geometry
>>>>> input in 10.1 Section. There is
>>>>> a syntax for symmetry command as: [SYMMETRY={ options }].
>>>>> The above syntax doesn't work, the one which works ( and can be  
>>>>> found
>>>>> in some of the inputs in the 'examples' folder in Molpro source  
>>>>> tree)
>>>>> is the following: [SYMMETRY,options] , where options are the  
>>>>> same as
>>>>> 10.1 Section explains, for example 'symmetry,x,y' to get C2v  
>>>>> symmetry.
>>>>>
>>>>>
>>>>> Best regards
>>>>> Jacek  Klos
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Molpro-user mailing list
>>>>> Molpro-user at molpro.net
>>>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>> _______________________________________________
>>>> Molpro-user mailing list
>>>> Molpro-user at molpro.net
>>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
Secretary: Alison Thompson, ThompsonAF at Cardiff.ac.uk Telephone +44 29  
208 74805