|
| | basis_func_extent.cc |
| | Code for determining extent of basis functions, for 2-electron integral evaluation.
|
| | basis_func_extent.h |
| | Code for determining extent of basis functions, for 2-electron integral evaluation.
|
| | basis_func_extent_1el.cc |
| | Code for determining extent of basis functions, for 1-electron integral evaluation.
|
| | basis_func_extent_1el.h |
| | Code for determining extent of basis functions, for 1-electron integral evaluation.
|
| | basis_func_pair_list.cc |
| | Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
|
| | basis_func_pair_list.h |
| | Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
|
| | basis_func_pair_list_1el.cc |
| | Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
|
| | basis_func_pair_list_1el.h |
| | Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
|
| | box_system.cc |
| | BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
|
| | box_system.h |
| | BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
|
| | boysfunction.cc |
| | Code for Boys function evaluation.
|
| | boysfunction.h |
| | Code for Boys function evaluation.
|
| | 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.
|
| | exponent_list.h |
| | ExponentList class for keeping track of a set of unique exponents in Gaussian functions, together with a max coefficient value for each exponent.
|
| | 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.
|
| | hermite_conversion_explicit.h |
| | Code for explicitly computing the matrix for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, for given nmax and exponent values.
|
| | 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.
|
| | hermite_conversion_prep.h |
| | 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.
|
| | hermite_conversion_symb.cc |
| | Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix.
|
| | hermite_conversion_symb.h |
| | Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix.
|
| | integral_info.cc |
| | Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
|
| | integral_info.h |
| | Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
|
| | integrals_1el.cc |
| | Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
|
| | integrals_1el.h |
| | Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
|
| | integrals_1el_kinetic.cc |
| | Code for 1-electron integrals, computation of kinetic-energy matrix T.
|
| | integrals_1el_kinetic.h |
| | Code for 1-electron integrals, computation of kinetic-energy matrix T.
|
| | integrals_1el_potential.cc |
| | Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
|
| | integrals_1el_potential.h |
| | Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
|
| | integrals_1el_potential_prep.cc |
| | Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
|
| | integrals_1el_potential_prep.h |
| | Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
|
| | integrals_1el_single.cc |
| | Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.
|
| | integrals_1el_single.h |
| | Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.
|
| | integrals_2el.h |
| | Parameters related to integral evaluation.
|
| | integrals_2el_boxed.cc |
| | Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
|
| | integrals_2el_boxed.h |
| | Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
|
| | integrals_2el_explicit.cc |
| | Code for explicit computation of 4-index 2-electron integrals.
|
| | integrals_2el_explicit.h |
| | Code for explicit computation of 4-index 2-electron integrals.
|
| | integrals_2el_J.cc |
| | Code for computing the Coulomb matrix J.
|
| | integrals_2el_J.h |
| | Code for computing the Coulomb matrix J.
|
| | integrals_2el_J_kernel.cc |
| | Code for computational kernel for computing the Coulomb matrix J.
|
| | integrals_2el_J_kernel.h |
| | Code for computational kernel for computing the Coulomb matrix J.
|
| | integrals_2el_J_mm_kernel.cc |
| | Code for multipole method computational kernel for computing the Coulomb matrix J.
|
| | integrals_2el_J_mm_kernel.h |
| | Code for multipole method computational kernel for computing the Coulomb matrix J.
|
| | integrals_2el_J_mm_utils.cc |
| | Utility functions related to multipole method, used in construction of the Coulomb matrix J.
|
| | integrals_2el_J_mm_utils.h |
| | Utility functions related to multipole method, used in construction of the Coulomb matrix J.
|
| | integrals_2el_K.cc |
| | Code for computing the Hartree-Fock exchange matrix K.
|
| | integrals_2el_K.h |
| | Code for computing the Hartree-Fock exchange matrix K.
|
| | integrals_2el_K_kernel.cc |
| | Code for computational kernel for computing the Hartree-Fock exchange matrix K.
|
| | integrals_2el_K_kernel.h |
| | Code for computational kernel for computing the Hartree-Fock exchange matrix K.
|
| | integrals_2el_K_prep.cc |
| | Code for preparing for computation of the Hartree-Fock exchange matrix K.
|
| | integrals_2el_K_prep.h |
| | Code for preparing for computation of the Hartree-Fock exchange matrix K.
|
| | integrals_2el_K_prep_groups.cc |
| | Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K.
|
| | integrals_2el_K_prep_groups.h |
| | Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K.
|
| | integrals_2el_layer.cc |
| | Functions for computing dense Coulomb and HF exchange matrices.
|
| | integrals_2el_layer.h |
| | Functions for computing dense Coulomb and HF exchange matrices.
|
| | 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.
|
| | integrals_2el_repeating.h |
| | Functionality for keeping track of certain kinds of integrals that are computed repeatedly, saving the computed values instead of recomputing them.
|
| | integrals_2el_single.cc |
| | Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions.
|
| | integrals_2el_single.h |
| | Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions.
|
| | integrals_2el_util_funcs.cc |
| | Code for utility functions used by 2-electron integral computation (i.e.
|
| | integrals_2el_util_funcs.h |
| | Code for utility functions used by 2-electron integral computation (i.e.
|
| | integrals_2el_utils.cc |
| | Code for various utilities used by 2-electron integral computation (i.e.
|
| | integrals_2el_utils.h |
| | Code for various utilities used by 2-electron integral computation (i.e.
|
| | integrals_general.cc |
| | General functionality related to computation of integrals involving Gaussian basis functions.
|
| | integrals_general.h |
| | General functionality related to computation of integrals involving Gaussian basis functions.
|
| | 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.
|
| | integrals_hermite.h |
| | 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.
|
| | matrix_norm.cc |
| | Code for computing Euclidean norm of a dense matrix.
|
| | matrix_norm.h |
| | Code for computing Euclidean norm of a dense matrix.
|
| | mm_limit_table.cc |
| | MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions.
|
| | mm_limit_table.h |
| | MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions.
|
| | monomial_info.cc |
| | Code used to organize monomials; contributions like x, y, z, xy, xz etc.
|
| | monomial_info.h |
| | Code used to organize monomials; contributions like x, y, z, xy, xz etc.
|
| | multipole.cc |
| | Code for computing multipole moments, and multipole interaction and translation matrices.
|
| | multipole.h |
| | Code for computing multipole moments, and multipole interaction and translation matrices.
|
| | multipole_prep.cc |
| | This file contains preparatory stuff for computing multipole moments and related things.
|
| | multipole_prep.h |
| | This file contains preparatory stuff for computing multipole moments and related things.
|
| | operator_matrix.cc |
| | Functions for computing the matrix of a dipole/quadrupole/etc operator.
|
| | operator_matrix.h |
| | Functions for computing the matrix of a dipole/quadrupole/etc operator.
|
| | 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.
|
| | organize_distrs.h |
| | 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.
|
| | 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.
|
| | organize_distrs_mm.h |
| | Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products) regarding information related to multipole methods.
|
| | serialization_tools.h |
| | Tools to simplify serialization of e.g.
|
| | simple_sparse_mat.cc |
| | Simple sparse matrix implementation.
|
| | simple_sparse_mat.h |
| | Simple sparse matrix implementation.
|
1.14.0