gaussiantoqmc

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.
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Subhodip_Chatterjee
Posts: 4
Joined: Tue Apr 21, 2015 12:39 pm
Location: Kolkata, India

gaussiantoqmc

Post by Subhodip_Chatterjee »

Hi all,
I'm facing a problem while trying to compile gaussiantoqmc.f90. The errror is:
---------------------------------------------------------------------------------------------------------
$ f95 gaussiantoqmc.f90
/tmp/cc0eFN7X.o: In function `MAIN__':
gaussiantoqmc.f90:(.text+0xf): undefined reference to `user_control_'
gaussiantoqmc.f90:(.text+0x23): undefined reference to `wfn_test_'
gaussiantoqmc.f90:(.text+0x2d): undefined reference to `qmc_write_'
collect2: error: ld returned 1 exit status
---------------------------------------------------------------------------------------------------------
Casino version : v2.13.494 [Mike Towler] (20 April 2015)
Gaussian version : Gaussian 09

What to do now??
Mike Towler
Posts: 239
Joined: Thu May 30, 2013 11:03 pm
Location: Florence
Contact:

Re: gaussiantoqmc

Post by Mike Towler »

Read the manual, sadly..

You don't compile stuff in the CASINO distribution by directly invoking the compiler. The gaussiantoqmc utility depends on multiple files being compiled then linked together into a single executable. This is done according to the instructions encoded in the makefiles.

So sit in the base directory and type 'make' basically (or use the compile option of the install script. That will compile all the utilities plus CASINO itself..

Mike
Subhodip_Chatterjee
Posts: 4
Joined: Tue Apr 21, 2015 12:39 pm
Location: Kolkata, India

Re: gaussiantoqmc

Post by Subhodip_Chatterjee »

Thanks Mike.
Actually I have made a mistake. It's told in the manual to "run gaussiantoqmc" and not "run gaussiantoqmc.f90"!!
Anyway, thanks again Mike.
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