ergo
utilities_basic Directory Reference

Directories

 file_tools
 

Files

 atom_labels.cc
 Provides a way to map atom labels to their charges.
 
 atom_labels.h
 Provides a way to map atom labels to their charges.
 
 barrier.c
 implements a pthread-compatible barrier.
 
 barrier.h
 declares a pthread-compatible barrier.
 
 csr_matrix.cc
 Compressed sparse row (CSR) matrix functionality.
 
 csr_matrix.h
 Compressed sparse row (CSR) matrix functionality.
 
 machine_epsilon.cc
 Functionality for determining an approximate value of the "machine epsilon" – the smallest number that can be added to 1 giving a result different from 1, using the ergo_real floating-point type.
 
 machine_epsilon.h
 Functionality for determining an approximate value of the "machine epsilon" – the smallest number that can be added to 1 giving a result different from 1, using the ergo_real floating-point type.
 
 matrix_algebra.cc
 A few matrix algebra routines for dense matrices.
 
 matrix_algebra.h
 A few matrix algebra routines for dense matrices.
 
 memorymanag.cc
 Memory allocation/deallocation routines.
 
 memorymanag.h
 Memory allocation/deallocation routines.
 
 molecule.cc
 Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei.
 
 molecule.h
 Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei.
 
 output.cc
 Functionality for writing output messages to a text file.
 
 output.h
 Functionality for writing output messages to a text file.
 
 pi.h
 Constants for the number pi and some related numbers like sqrt(pi).
 
 polydegree.h
 Constant determining which kinds of Gaussian basis functions are allowed; s, p, d, f, etc.
 
 realtype.h
 Definition of the main floating-point datatype used; the ergo_real type.
 
 solve_lin_eq_syst.cc
 Functionality for solving linear equation systems.
 
 solve_lin_eq_syst.h
 Functionality for solving linear equation systems.
 
 units.h
 Constants for conversion between units for some common units like Angstrom, electron-volt (eV), Kelvin etc.
 
 utilities.cc
 Basic OS access utilities.
 
 utilities.h
 Basic OS access utilities.
 
 xyz_file_parser.cc
 Functionality for parsing a file in xyz file format, storing the result as a molecule object.
 
 xyz_file_parser.h
 Functionality for parsing a file in xyz file format, storing the result as a molecule object.