|
| density_description_file.cc |
| An interface file for writing and reading density matrices to/from a file, including basis set information.
|
|
| density_description_file.h |
| An interface file for writing and reading density matrices to/from a file, including basis set information.
|
|
| density_projection.cc |
| Functionality for preparing a starting guess density matrix given a previous density matrix.
|
|
| density_projection.h |
| Functionality for preparing a starting guess density matrix given a previous density matrix.
|
|
| densitymanager.cc |
| Functionality for working with the electron density as a function of space, for a given basis set and density matrix.
|
|
| densitymanager.h |
| Functionality for working with the electron density as a function of space, for a given basis set and density matrix.
|
|
| dipole_moment.cc |
| Functionality for computing the dipole moment of a molecule for a given density matrix.
|
|
| dipole_moment.h |
| Functionality for computing the dipole moment of a molecule for a given density matrix.
|
|
| integral_matrix_wrappers.cc |
| Wrapper routines for different parts of the integral code, including conversion of matrices from/to the hierarchical matrix library (HML) format.
|
|
| integral_matrix_wrappers.h |
| Wrapper routines for different parts of the integral code, including conversion of matrices from/to the hierarchical matrix library (HML) format.
|
|
| mat_acc_extrapolate.h |
|
| matrix_utilities.cc |
| Utilities related to the hierarchical matrix library (HML), including functions for setting up permutations of basis functions to increase data locality in the hierarchical matrix data structure.
|
|
| matrix_utilities.h |
| Utilities related to the hierarchical matrix library (HML), including functions for setting up permutations of basis functions to increase data locality in the hierarchical matrix data structure.
|
|
| simple_lanczos.cc |
| Simple implementation of the Lanczos method.
|
|
| simple_lanczos.h |
| Simple implementation of the Lanczos method.
|
|