[molpro-user] bug in ddr ?

[Andy May]

Chun-Woo Lee,

The example lif_nacme runs as expected with the Molpro binaries. The 
input you ran, whilst based in lif_nacme, differs enough to expose a 
problem. This problem appears to have already been fixed in the source 
code, but the binaries are older than this fix.

I will therefore create some new binaries in the near future, but just 
need to run some tests to try and avoid any new bugs being included.

Best wishes,

Andy

On 01/04/13 11:00, 이천우 wrote:
> Dear Andy, You are right. The version I wrote in the previous mail is the fortran compiler version. I am sorry for that. Our molpro version is 2012.1. I included the output and also the config file which is the same one as in the example except for the 3-point formula part which is removed to see more clearly the problem with the 2-point formula.
>     Since we purchased the binary file, the part related to the built-up process may be irrelevant to us, I guess.
>
> Thanks in advance.
>
> Best wishes, Chun-Woo Lee
>
> -----Original Message-----
> From: mayaj1 at Cardiff.ac.uk [mailto:mayaj1 at Cardiff.ac.uk]
> Sent: Monday, April 01, 2013 6:06 PM
> To: 이천우
> Cc: molpro-user at molpro.net
> Subject: Re: [molpro-user] bug in ddr ?
>
> Chun-Woo,
>
> There is no 12.0.2 version of Molpro, do you mean 2012.1.0 version of Molpro, or in fact 12.0.2 version of the Intel compiler?
>
> If you can send the output and CONFIG file I'll take a look. For Intel
> 13 compiler it is necessary to deoptimize musamc.F to level 2, but this should be automatic if using the nightly build with latest updates.
>
> Best wishes,
>
> Andy
>
> On 01/04/13 01:04, 이천우 wrote:
>> Dear molpro user,  I run the example file in
>> http://www.molpro.net/info/current/examples/lif_nacme.com. But the
>> result is different from the one in p305. If I look into the output
>> file, I found the error message VARIABLE NACME UNDEFINED, ASSUMING 0
>> after the part of two-point formula. Is this a bug in the version of
>> molpro 12.0.*2 I* use ?
>>
>> Sincerely yours, Chun-Woo Lee
>>
>>
>>
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>>
>