ergo
utilities Directory Reference

Files

 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
 Functionality for performing a scan testing different threshold values for some kind of matrix computation.
 
 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.