From owner-chemistry@ccl.net Sun May 6 04:46:00 2007 From: "Michel Petitjean ptitjean() itodys.jussieu.fr" To: CCL Subject: CCL:G: Question about coding in Gaussian Message-Id: <-34196-070506043838-8381-y61vv+pQ8sfQ2u9ulwMnXw[-]server.ccl.net> X-Original-From: Michel Petitjean Date: Sun, 6 May 2007 10:38:26 +0200 (MEST) Sent to CCL by: Michel Petitjean [ptitjean*_*itodys.jussieu.fr] To: chemistry _ ccl.net Subject: CCL:Re:G: Question about coding in Gaussian Have you indeed declared the name of your block data (not the name of the common zones) as "EXTERNAL" in the calling routines (say, in L301) ? Michel Petitjean, Email: petitjean _ itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean _ ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html > Sent to CCL by: "george li" [lgh19721031-$-hotmail.com] > Hi CCLers, > > I am new programmer for Gaussian(03). I am trying to use COMMON block to > transfer some data between different subroutines, but when I do this, in > the sender subroutine (say L101.F) it is OK, which shows all correct > values for the variables, but in receiver subroutines (say L301.F) it > cannot show correct values, which all of them are zero. > > Compilation is no problem. > > Could you give me some hints for how to use COMMON block in Gaussian > codes? > > Thank you very much!!! > > Have a great weekend!!!> From owner-chemistry@ccl.net Sun May 6 13:39:01 2007 From: "Gustavo Seabra gustavo.seabra]-[gmail.com" To: CCL Subject: CCL:G: [Fwd: Re: CCL:G: Question about coding in Gaussian] Message-Id: <-34197-070505222213-6311-FWLMdzf50W7buyiUUMCtIg===server.ccl.net> X-Original-From: Gustavo Seabra Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 05 May 2007 22:22:01 -0400 MIME-Version: 1.0 Sent to CCL by: Gustavo Seabra [gustavo.seabra|a|gmail.com] george li lgh19721031*hotmail.com wrote: > Sent to CCL by: "george li" [lgh19721031-$-hotmail.com] > Hi CCLers, > > I am new programmer for Gaussian(03). I am trying to use COMMON block to transfer some data between different subroutines, but when I do this, in the sender subroutine (say L101.F) it is OK, which shows all correct values for the variables, but in receiver subroutines (say L301.F) it cannot show correct values, which all of them are zero. > > Compilation is no problem. > > Could you give me some hints for how to use COMMON block in Gaussian codes? > > Thank you very much!!! > > Have a great weekend!!! > Hi George, It's been a couple of years since the last time I did any Gaussian programming, so take anything I say here with a *lot* of salt :-) As far as I remember, just by defining a common block inside one link will not make it available for another link in Gaussian. You can think of Gaussian links almost as independent routines. I don't remember how to make your common block available to other routines, but I remember that, to pass information between links, you can write that info to a rwf, and then read it back in the next link. Gaussian has some rwf numbers that are 'empty slots' for use in still-to-be-developed applications. Another thing that comes to mind is ILSW (inter-link status word), but I'm not sure if that would work for you. Finally, take a look into Gaussian's programmer manual, I think some of the details on how to do that should be described there. (I'm assuming you have access to one of those... I don't anymore.) HTH, Gustavo.