acesinit

aces4 initialization program. Preprocessing program for aces4 [https://github.com/UFParLab/aces4].

It reads in a file containing the molecule, quantum mechanical method and basis set and creates an initialization file.

Prerequisites

C, C++ & Fortran Compiler
automake
autoconf
libtool

To Compile

./autogen.sh
mkdir BUILD
cd BUILD
../configure
make 

This should create the acesinit executable.

An alternative is to use CMake

mkdir BUILD
cd BUILD
cmake ../
make 

To Use

Copy all the files in src/test and the acesinit executable to a separate directory. This folder should contain these files:

GENBAS
ZMAT
acesinit

The ZMAT file contains the molecule configuration and other configuration parameters. The GENBAS file contains basis set information.

In this directory, run the acesinit file. The generated data.dat binary file contains initialization data for aces4 and should replicate the results from the Aces4 Sial_QM.second_ccsdpt_test google test.

Default job flows are listed at [https://github.com/UFParLab/aces4/wiki/Quantum-Chemistry-Domain-Capabilities#ground-state-jobflows]

Utility

The "init_file_print" executable can be used to dump the contents of an initialization file to screen. Example usage : ./init_file_print data.dat.