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Fortran project: Modification of the input file readin in the existing code

Fortran project: Modification of the input file readin in the existing code

Tasks

i) compile the existing GAMESS code - a quantum chemical software package

ii) run the attached tests to see the current performance

- file "[url removed, login to view]" is a working case - must finish successfully after a compilation, as in the provided output (.out)

- file "file "[url removed, login to view]" is a case that fails; pls compare w/ output form the previous file to see the difference

the goal of the current project is a modification of the code so that code will be able to run this example (and similar ones, cf. below) properly after;

namely readin of the group "$GCILST" at the end of the input file

iii) source code modification

The file [url removed, login to view] (and possibly other linked src files) which contains the readin section (for the $GCILST) of the code (attached) must be modified to

be able to read in up to 999 entries in free format instead of the current 30 (per line).

In addition one must be careful about the proper initialization of arrays that seem to be limited to 30 or so.

iv) tests

The GAMESS code (source provided in [url removed, login to view], whole package available upon request; [url removed, login to view]) is a scientific code,

the successful modification of the appropriate method in the source code should provide consistent results within the given method.

I.e, the test in "[url removed, login to view]" should pass (similar output to the [url removed, login to view]) and, in addition,

a few more tests will be provided later that must provide consistent results.

If the Freelancer finds that the reward is not satisfactory for the work required,

she is free to consult and argue the situation clearly before accepting the job.

Additional questions are higly appreciated and welcome!

Beceriler: Fortran

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İşveren Hakkında:
( 1 değerlendirme ) Prague, Czech Republic

Proje NO: #6550294

Seçilen:

cudabigdata

Hi, I'd like to complete this task for you. Looking forward to your reply. Regards, .............................................................................................................................. Daha fazlası

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jurko57

Hi, the package needs ddi-library for compilation. I have found something in Internet, but if You have it in Your distribution please attach it. Indeed, electronic structure calculations is my main job. Would be glad Daha fazlası

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kscash

Hello, My name is Kyle and I am a final-year computational chemistry PhD at the University of Cambridge. Whilst I mainly work with the AMBER molecular mechanics package and our own Monte Carlo code, I have used GAME Daha fazlası

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