ergo
integrals Directory Reference

Files

file  basis_func_extent.cc
 Code for determining extent of basis functions, for 2-electron integral evaluation.
 
file  basis_func_extent.h [code]
 Code for determining extent of basis functions, for 2-electron integral evaluation.
 
file  basis_func_extent_1el.cc
 Code for determining extent of basis functions, for 1-electron integral evaluation.
 
file  basis_func_extent_1el.h [code]
 Code for determining extent of basis functions, for 1-electron integral evaluation.
 
file  basis_func_pair_list.cc
 Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
 
file  basis_func_pair_list.h [code]
 Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
 
file  basis_func_pair_list_1el.cc
 Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
 
file  basis_func_pair_list_1el.h [code]
 Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
 
file  box_system.cc
 BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
 
file  box_system.h [code]
 BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
 
file  boysfunction.cc
 Code for Boys function evaluation.
 
file  boysfunction.h [code]
 Code for Boys function evaluation.
 
file  exponent_list.cc
 ExponentList class for keeping track of a set of unique exponents in Gaussian functions, together with a max coefficient value for each exponent.
 
file  exponent_list.h [code]
 ExponentList class for keeping track of a set of unique exponents in Gaussian functions, together with a max coefficient value for each exponent.
 
file  hermite_conversion_explicit.cc
 Code for explicitly computing the matrix for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, for given nmax and exponent values.
 
file  hermite_conversion_explicit.h [code]
 Code for explicitly computing the matrix for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, for given nmax and exponent values.
 
file  hermite_conversion_prep.cc
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using saved information from a preparatory step that can be done once and re-used many times.
 
file  hermite_conversion_prep.h [code]
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using saved information from a preparatory step that can be done once and re-used many times.
 
file  hermite_conversion_symb.cc
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix.
 
file  hermite_conversion_symb.h [code]
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix.
 
file  integral_info.cc
 Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
 
file  integral_info.h [code]
 Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
 
file  integrals_1el.cc
 Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
 
file  integrals_1el.h [code]
 Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
 
file  integrals_1el_kinetic.cc
 Code for 1-electron integrals, computation of kinetic-energy matrix T.
 
file  integrals_1el_kinetic.h [code]
 Code for 1-electron integrals, computation of kinetic-energy matrix T.
 
file  integrals_1el_potential.cc
 Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
 
file  integrals_1el_potential.h [code]
 Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
 
file  integrals_1el_potential_prep.cc
 Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
 
file  integrals_1el_potential_prep.h [code]
 Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
 
file  integrals_1el_single.cc
 Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.
 
file  integrals_1el_single.h [code]
 Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.
 
file  integrals_2el.h [code]
 Parameters related to integral evaluation.
 
file  integrals_2el_boxed.cc
 Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
 
file  integrals_2el_boxed.h [code]
 Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
 
file  integrals_2el_explicit.cc
 Code for explicit computation of 4-index 2-electron integrals.
 
file  integrals_2el_explicit.h [code]
 Code for explicit computation of 4-index 2-electron integrals.
 
file  integrals_2el_J.cc
 Code for computing the Coulomb matrix J.
 
file  integrals_2el_J.h [code]
 Code for computing the Coulomb matrix J.
 
file  integrals_2el_J_kernel.cc
 Code for computational kernel for computing the Coulomb matrix J.
 
file  integrals_2el_J_kernel.h [code]
 Code for computational kernel for computing the Coulomb matrix J.
 
file  integrals_2el_J_mm_kernel.cc
 Code for multipole method computational kernel for computing the Coulomb matrix J.
 
file  integrals_2el_J_mm_kernel.h [code]
 Code for multipole method computational kernel for computing the Coulomb matrix J.
 
file  integrals_2el_J_mm_utils.cc
 Utility functions related to multipole method, used in construction of the Coulomb matrix J.
 
file  integrals_2el_J_mm_utils.h [code]
 Utility functions related to multipole method, used in construction of the Coulomb matrix J.
 
file  integrals_2el_K.cc
 Code for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K.h [code]
 Code for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_kernel.cc
 Code for computational kernel for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_kernel.h [code]
 Code for computational kernel for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_prep.cc
 Code for preparing for computation of the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_prep.h [code]
 Code for preparing for computation of the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_prep_groups.cc
 Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_prep_groups.h [code]
 Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_layer.cc
 Functions for computing dense Coulomb and HF exchange matrices.
 
file  integrals_2el_layer.h [code]
 Functions for computing dense Coulomb and HF exchange matrices.
 
file  integrals_2el_repeating.cc
 Functionality for keeping track of certain kinds of integrals that are computed repeatedly, saving the computed values instead of recomputing them.
 
file  integrals_2el_repeating.h [code]
 Functionality for keeping track of certain kinds of integrals that are computed repeatedly, saving the computed values instead of recomputing them.
 
file  integrals_2el_single.cc
 Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions.
 
file  integrals_2el_single.h [code]
 Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions.
 
file  integrals_2el_util_funcs.cc
 Code for utility functions used by 2-electron integral computation (i.e.
 
file  integrals_2el_util_funcs.h [code]
 Code for utility functions used by 2-electron integral computation (i.e.
 
file  integrals_2el_utils.cc
 Code for various utilities used by 2-electron integral computation (i.e.
 
file  integrals_2el_utils.h [code]
 Code for various utilities used by 2-electron integral computation (i.e.
 
file  integrals_general.cc
 General functionality related to computation of integrals involving Gaussian basis functions.
 
file  integrals_general.h [code]
 General functionality related to computation of integrals involving Gaussian basis functions.
 
file  integrals_hermite.cc
 Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen.
 
file  integrals_hermite.h [code]
 Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen.
 
file  matrix_norm.cc
 Code for computing Euclidean norm of a dense matrix.
 
file  matrix_norm.h [code]
 Code for computing Euclidean norm of a dense matrix.
 
file  mm_limit_table.cc
 MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions.
 
file  mm_limit_table.h [code]
 MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions.
 
file  monomial_info.cc
 Code used to organize monomials; contributions like x, y, z, xy, xz etc.
 
file  monomial_info.h [code]
 Code used to organize monomials; contributions like x, y, z, xy, xz etc.
 
file  multipole.cc
 Code for computing multipole moments, and multipole interaction and translation matrices.
 
file  multipole.h [code]
 Code for computing multipole moments, and multipole interaction and translation matrices.
 
file  multipole_prep.cc
 This file contains preparatory stuff for computing multipole moments and related things.
 
file  multipole_prep.h [code]
 This file contains preparatory stuff for computing multipole moments and related things.
 
file  operator_matrix.cc
 Functions for computing the matrix of a dipole/quadrupole/etc operator.
 
file  operator_matrix.h [code]
 Functions for computing the matrix of a dipole/quadrupole/etc operator.
 
file  organize_distrs.cc
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products); the distributions are grouped according to their location in space, their exponents, etc.
 
file  organize_distrs.h [code]
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products); the distributions are grouped according to their location in space, their exponents, etc.
 
file  organize_distrs_mm.cc
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products) regarding information related to multipole methods.
 
file  organize_distrs_mm.h [code]
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products) regarding information related to multipole methods.
 
file  serialization_tools.h [code]
 Tools to simplify serialization of e.g.
 
file  simple_sparse_mat.cc
 Simple sparse matrix implementation.
 
file  simple_sparse_mat.h [code]
 Simple sparse matrix implementation.