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.

emleddin/GEM_fit

GEM_fit

Installation