|
| | 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.
|
1.14.0