emleddin / GEM_fit

Program to calculate GEM Hermites and multipoles with either a numerical or analytical fit from a Gaussian formatted checkpoint file.

GEM_fit

Program to calculate GEM Hermites and multipoles with either a numerical or analytical fit from a Gaussian formatted checkpoint file.

Installation

Download this repository:

$ git clone https://github.com/CisnerosResearch/GEM_fit.git

Go into the main directory (GEM_fit) and:

• Modify "setup" and "setup.profile" so that it points to the correct directory

• Source the corresponding file based on the shell you use. (If you don't know what this means do echo $SHELL)

  For tcsh:

  $ source setup

  For bash:

  $ source setup.profile

• Modify config.mak to choose compiler, either ifort or gfortran. Note: this selection only needs to be made in the PLATFORM = ifort definition. Do not do a global string replacement.

• Modify config.mak to change location for BLAS and LAPACK. Note: the program will not generate any executable if it cannot link to both. To find these on your machine, you can use locate:

  $ locate liblapack.so.3
  /usr/lib/x86_64-linux-gnu/liblapack.so.3
  /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3
  /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.7.1
  
  $ locate libblas.so.3
  /usr/lib/x86_64-linux-gnu/libblas.so.3
  /usr/lib/x86_64-linux-gnu/blas/libblas.so.3
  /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.7.1

• You can then use make in the top-level directory. There's no need to do a ./config.mak.

  $ make

After making you should see four executables:

• GEM_fit: for the numerical fitting
• GEM_calc_coefs: for analytical fitting
• GEM_site_site: calculates intermolecular interactions with the hermites or multipoles.
• GEM_site_site2: calculates intermolecular interactions with the hermites or multipoles.