documentation/source/mainpage.h [code] | Main page in documentation |
source/bin2m.cc | A program for conversion of binary matrix file to a matlab format file |
source/config.h [code] | |
source/ergo_input_parser.c | The lex input parser |
source/ergo_input_processor.c | Parses the input |
source/ergo_input_processor.h [code] | |
source/ergo_scripted.cc | The main program for the ergo project |
source/ergo_scripted.h [code] | Ergo input processor definitions |
source/fermi_contact.cc | Implements "Fermi contact" integrals |
source/license.h [code] | |
source/matrix_typedefs.h [code] | Header file with typedefs for matrix and vector types |
source/matrix_typedefs_chtml.h [code] | Header file with typedefs for matrix types, using either the hierarchical matrix library (HML) or the Chunks and Tasks matrix library (CHTML) |
source/registration.cc | Registration of task types and chunk types, relevant only if configuring ergo to use Chunks and Tasks |
source/registration.h [code] | Registration of task types and chunk types, relevant only if configuring ergo to use Chunks and Tasks |
source/slr.cc | Simple Linear Response implementation based on the MO orbital picture |
source/slr.h [code] | Contains a Simple Linear Response implementation based on the MO orbital picture |
source/transform.h [code] | |
source/basisset/basisinfo.cc | Code for setting up basis functions starting from shells |
source/basisset/basisinfo.h [code] | Code for setting up basis functions starting from shells |
source/basisset/basisset.cc | Code for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset |
source/basisset/basisset.h [code] | Code for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset |
source/ci/ci.cc | Configuration Interaction (CI) code |
source/ci/ci.h [code] | Configuration Interaction (CI) code |
source/densfromf/densfromf_full.cc | Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonalization |
source/densfromf/densfromf_full.h [code] | Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonalization |
source/densfromf/GetDensFromFock.cc | Routines for getting density matrix from a given Fock matrix |
source/densfromf/GetDensFromFock.h [code] | Routines for getting density matrix from a given Fock matrix |
source/densfromf/recursive_expansion/eigenvectors/src/get_eigenvectors.h [code] | Defined namespace eigvec containing functions for computing largest eigenvalues and corresponding eigenvectors using the power method or the Lanczos method |
source/densfromf/recursive_expansion/eigenvectors/test/test.cc | |
source/densfromf/recursive_expansion/src/constants.h [code] | File contataining definitions of constants used in the recursive expansion |
source/densfromf/recursive_expansion/src/puri_info.cc | File containing definitions of functions declared in classes IterationInfo and PuriInfo |
source/densfromf/recursive_expansion/src/puri_info.h [code] | File containing classes IterationInfo and PuriInfo |
source/densfromf/recursive_expansion/src/purification_general.cc | File contataining definitions of various variable used in the recursive density matrix expansion (or density matrix purification) |
source/densfromf/recursive_expansion/src/purification_general.h [code] | Recursive density matrix expansion (or density matrix purification) |
source/densfromf/recursive_expansion/src/purification_sp2.h [code] | SP2 recursive density matrix expansion (or density matrix purification) |
source/densfromf/recursive_expansion/src/purification_sp2acc.h [code] | SP2ACC (SP2 accelerated) recursive density matrix expansion (or density matrix purification) |
source/densfromf/recursive_expansion/src/random_matrices.cc | File containing definitions of functions required for testing purposes |
source/densfromf/recursive_expansion/src/random_matrices.h [code] | Header file containing declarations of functions required for testing purposes |
source/dft/aos.cc | Blocked version of orbtial evaluation routines |
source/dft/aos.h [code] | Blocked version of orbtial evaluation routines |
source/dft/cubature_rules.cc | Code for various cubature rules that can be used for numerical integration |
source/dft/cubature_rules.h [code] | Code for various cubature rules that can be used for numerical integration |
source/dft/dft.h [code] | Definitions exported by the DFT module |
source/dft/dft_common.cc | Common DFT routines |
source/dft/dft_common.h [code] | Common DFT routines |
source/dft/fun-becke.c | Implementation of Becke(88) functional and its derivatives |
source/dft/fun-cam.c | General CAM functional |
source/dft/fun-gga.c | Implementation of a functional being a linear combination of other functionals |
source/dft/fun-kt.c | Implementation of KT functional and its derivatives |
source/dft/fun-lb94.c | LB94 implementation |
source/dft/fun-lyp.c | Implementation of LYP functional and its derivatives |
source/dft/fun-optx.c | Implementation of OPTX exchange functional and its derivatives |
source/dft/fun-p86c.c | P86c implementation |
source/dft/fun-pbec.c | PBEc implementation |
source/dft/fun-pbex.c | PBEx implementation |
source/dft/fun-pw86x.c | The PW86 exchange functional and its derivative |
source/dft/fun-pw91c.c | PW91C implementation |
source/dft/fun-pw91x.c | PW91X implementation |
source/dft/fun-pw92c.c | PW92C functional implementation |
source/dft/fun-pz81.c | Partially automatically generated PZ81 functional |
source/dft/fun-slater.c | Implementation of Slater functional and its derivatives |
source/dft/fun-tester.cc | Program for testing functional routines in the DFT module |
source/dft/fun-vwn.c | Implementation of VWN functional and its derivatives |
source/dft/functionals.c | General functional selection and input processing |
source/dft/functionals.h [code] | Functional library interface |
source/dft/grid_atomic.cc | Implements radial grid generators |
source/dft/grid_atomic.h [code] | Implements shared parts of the grid generation code |
source/dft/grid_hicu.cc | Hierarchical Cubature (HiCu) grid generation |
source/dft/grid_hicu.h [code] | Hierarchical Cubature (HiCu) grid generation |
source/dft/grid_interface.h [code] | Grid Generator interface |
source/dft/grid_matrix.h [code] | Generic matrix interface |
source/dft/grid_params.h [code] | Code organizing various settings related to grids used for numerical integration |
source/dft/grid_reader.cc | Grid Generator interface |
source/dft/grid_reader.h [code] | Grid Generator interface |
source/dft/grid_stream.cc | This is a streaming version of the linearly-scaling grid generator |
source/dft/grid_stream.h [code] | Streaming grid generator |
source/dft/integrator.cc | The DFT integrator |
source/dft/integrator.h [code] | The DFT integrator interface |
source/dft/lebedev_laikov.cc | Evaluate angular grid of requested order |
source/dft/lebedev_laikov.h [code] | Headers of lebedev_laikov.c |
source/dft/lin_trans.cc | Blocked DFT Linear Response contribution evaluator |
source/dft/lin_trans.h [code] | Blocked DFT Linear Response contribution evaluator |
source/dft/rho-mat.cc | Functions for density and gradient evaluation |
source/dft/rho-mat.h [code] | Density and gradient evaluation interface |
source/dft/sparse_matrix.cc | The implementation of sparse matrix optimized for XC integration |
source/dft/sparse_matrix.h [code] | Declares a sparse matrix optimized for the XC code |
source/dft/sparse_pattern.cc | Class that can be used to store sparse matrix patterns |
source/dft/sparse_pattern.h [code] | Class that can be used to store sparse matrix patterns |
source/dft/xc_evaluators.h [code] | Defines LDA and GGA evaluators that work both for dense and sparse matrices |
source/dft/xc_matrix.cc | The XC matrix evaluator |
source/dft/xc_matrix.h [code] | Interface of xc_matrix.cc |
source/dft/xc_matrix_sparse.cc | The sparse XC matrix evaluator |
source/dft/xc_matrix_sparse.h [code] | The sparse XC matrix evaluator |
source/electron_dynamics/electron_dynamics.h [code] | Parameters related to TDHF electron dynamics |
source/electron_dynamics/tdhf_dynamics.cc | Implementation of TDHF electron dynamics, explicitly propagating the electron density in time in the precence of a time-dependent electric field |
source/electron_dynamics/tdhf_dynamics.h [code] | Implementation of TDHF electron dynamics, explicitly propagating the electron density in time in the precence of a time-dependent electric field |
source/integrals/basis_func_extent.cc | Code for determining extent of basis functions, for 2-electron integral evaluation |
source/integrals/basis_func_extent.h [code] | Code for determining extent of basis functions, for 2-electron integral evaluation |
source/integrals/basis_func_extent_1el.cc | Code for determining extent of basis functions, for 1-electron integral evaluation |
source/integrals/basis_func_extent_1el.h [code] | Code for determining extent of basis functions, for 1-electron integral evaluation |
source/integrals/basis_func_pair_list.cc | Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals |
source/integrals/basis_func_pair_list.h [code] | Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals |
source/integrals/basis_func_pair_list_1el.cc | Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals |
source/integrals/basis_func_pair_list_1el.h [code] | Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals |
source/integrals/box_system.cc | BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree) |
source/integrals/box_system.h [code] | BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree) |
source/integrals/boysfunction.cc | Code for Boys function evaluation |
source/integrals/boysfunction.h [code] | Code for Boys function evaluation |
source/integrals/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 |
source/integrals/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 |
source/integrals/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 |
source/integrals/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 |
source/integrals/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 |
source/integrals/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 |
source/integrals/hermite_conversion_symb.cc | Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix |
source/integrals/hermite_conversion_symb.h [code] | Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix |
source/integrals/integral_info.cc | Defines IntegralInfo object, providing the coefficients needed for integral evaluation |
source/integrals/integral_info.h [code] | Defines IntegralInfo object, providing the coefficients needed for integral evaluation |
source/integrals/integrals_1el.cc | Code for 1-electron integrals; dense matrix variant of H_core matrix computation |
source/integrals/integrals_1el.h [code] | Code for 1-electron integrals; dense matrix variant of H_core matrix computation |
source/integrals/integrals_1el_kinetic.cc | Code for 1-electron integrals, computation of kinetic-energy matrix T |
source/integrals/integrals_1el_kinetic.h [code] | Code for 1-electron integrals, computation of kinetic-energy matrix T |
source/integrals/integrals_1el_potential.cc | Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V |
source/integrals/integrals_1el_potential.h [code] | Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V |
source/integrals/integrals_1el_potential_prep.cc | Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V |
source/integrals/integrals_1el_potential_prep.h [code] | Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V |
source/integrals/integrals_1el_single.cc | Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge |
source/integrals/integrals_1el_single.h [code] | Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge |
source/integrals/integrals_2el.h [code] | Parameters related to integral evaluation |
source/integrals/integrals_2el_boxed.cc | Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box |
source/integrals/integrals_2el_boxed.h [code] | Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box |
source/integrals/integrals_2el_explicit.cc | Code for explicit computation of 4-index 2-electron integrals |
source/integrals/integrals_2el_explicit.h [code] | Code for explicit computation of 4-index 2-electron integrals |
source/integrals/integrals_2el_J.cc | Code for computing the Coulomb matrix J |
source/integrals/integrals_2el_J.h [code] | Code for computing the Coulomb matrix J |
source/integrals/integrals_2el_J_kernel.cc | Code for computational kernel for computing the Coulomb matrix J |
source/integrals/integrals_2el_J_kernel.h [code] | Code for computational kernel for computing the Coulomb matrix J |
source/integrals/integrals_2el_J_mm_kernel.cc | Code for multipole method computational kernel for computing the Coulomb matrix J |
source/integrals/integrals_2el_J_mm_kernel.h [code] | Code for multipole method computational kernel for computing the Coulomb matrix J |
source/integrals/integrals_2el_J_mm_utils.cc | Utility functions related to multipole method, used in construction of the Coulomb matrix J |
source/integrals/integrals_2el_J_mm_utils.h [code] | Utility functions related to multipole method, used in construction of the Coulomb matrix J |
source/integrals/integrals_2el_K.cc | Code for computing the Hartree-Fock exchange matrix K |
source/integrals/integrals_2el_K.h [code] | Code for computing the Hartree-Fock exchange matrix K |
source/integrals/integrals_2el_K_kernel.cc | Code for computational kernel for computing the Hartree-Fock exchange matrix K |
source/integrals/integrals_2el_K_kernel.h [code] | Code for computational kernel for computing the Hartree-Fock exchange matrix K |
source/integrals/integrals_2el_K_prep.cc | Code for preparing for computation of the Hartree-Fock exchange matrix K |
source/integrals/integrals_2el_K_prep.h [code] | Code for preparing for computation of the Hartree-Fock exchange matrix K |
source/integrals/integrals_2el_K_prep_groups.cc | Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K |
source/integrals/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 |
source/integrals/integrals_2el_layer.cc | Functions for computing dense Coulomb and HF exchange matrices |
source/integrals/integrals_2el_layer.h [code] | Functions for computing dense Coulomb and HF exchange matrices |
source/integrals/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 |
source/integrals/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 |
source/integrals/integrals_2el_single.cc | Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions |
source/integrals/integrals_2el_single.h [code] | Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions |
source/integrals/integrals_2el_util_funcs.cc | Code for utility functions used by 2-electron integral computation (i.e |
source/integrals/integrals_2el_util_funcs.h [code] | Code for utility functions used by 2-electron integral computation (i.e |
source/integrals/integrals_2el_utils.cc | Code for various utilities used by 2-electron integral computation (i.e |
source/integrals/integrals_2el_utils.h [code] | Code for various utilities used by 2-electron integral computation (i.e |
source/integrals/integrals_general.cc | General functionality related to computation of integrals involving Gaussian basis functions |
source/integrals/integrals_general.h [code] | General functionality related to computation of integrals involving Gaussian basis functions |
source/integrals/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 |
source/integrals/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 |
source/integrals/matrix_norm.cc | Code for computing Euclidean norm of a dense matrix |
source/integrals/matrix_norm.h [code] | Code for computing Euclidean norm of a dense matrix |
source/integrals/mm_limit_table.cc | MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions |
source/integrals/mm_limit_table.h [code] | MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions |
source/integrals/monomial_info.cc | Code used to organize monomials; contributions like x, y, z, xy, xz etc |
source/integrals/monomial_info.h [code] | Code used to organize monomials; contributions like x, y, z, xy, xz etc |
source/integrals/multipole.cc | Code for computing multipole moments, and multipole interaction and translation matrices |
source/integrals/multipole.h [code] | Code for computing multipole moments, and multipole interaction and translation matrices |
source/integrals/multipole_prep.cc | This file contains preparatory stuff for computing multipole moments and related things |
source/integrals/multipole_prep.h [code] | This file contains preparatory stuff for computing multipole moments and related things |
source/integrals/operator_matrix.cc | Functions for computing the matrix of a dipole/quadrupole/etc operator |
source/integrals/operator_matrix.h [code] | Functions for computing the matrix of a dipole/quadrupole/etc operator |
source/integrals/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 |
source/integrals/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 |
source/integrals/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 |
source/integrals/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 |
source/integrals/serialization_tools.h [code] | Tools to simplify serialization of e.g |
source/integrals/simple_sparse_mat.cc | Simple sparse matrix implementation |
source/integrals/simple_sparse_mat.h [code] | Simple sparse matrix implementation |
source/matrix/allocate.cc | Code for memory allocation/deallocation routines used by matrix library |
source/matrix/allocate.h [code] | Code for memory allocation/deallocation routines used by matrix library |
source/matrix/Allocator.h [code] | Code for Allocator class used for memory allocation/deallocation in matrix library |
source/matrix/AllocatorManager.cc | Code for AllocatorManager that is used to allocate memory for submatrices in the hierarchical matrix library |
source/matrix/AllocatorManager.h [code] | Code for AllocatorManager class used for memory allocation/deallocation in matrix library |
source/matrix/API_test.cc | Test of the matrix library |
source/matrix/bench.cc | Benchmark of the matrix library |
source/matrix/bench_gemm_only.cc | Benchmark of the matrix library with input parameters specifying block sizes, parallel level etc |
source/matrix/bisection.h [code] | Bisection method |
source/matrix/blastime.cc | Benchmark code for matrix-matrix multiplication (gemm) operation, measuring timings for different matrix sizes |
source/matrix/DebugPolicies.h [code] | Classes describing debug policies with different debug levels |
source/matrix/Failure.h [code] | The Failure class is used for exception handling |
source/matrix/FileWritable.cc | Implementation of the abstract class FileWritable for simple writing and reading of objects to/from file |
source/matrix/FileWritable.h [code] | Abstract class for simple writing and reading of objects to/from file |
source/matrix/general.h [code] | Some general utilities used by other parts of the hierarchical matrix library |
source/matrix/Interval.h [code] | Interval class |
source/matrix/Lanczos.h [code] | Class for building Krylov subspaces with the Lanczos method |
source/matrix/LanczosLargestMagnitudeEig.h [code] | Class for computing the largest magnitude eigenvalue of a symmetric matrix with the Lanczos method |
source/matrix/LanczosSeveralLargestEig.h [code] | Class for computing several largest (note: not by magnitude) eigenvalues of a symmetric matrix with the Lanczos method |
source/matrix/mat_gblas.cc | Global variables related to timekeeping for matrix operations |
source/matrix/mat_gblas.h [code] | C++ interface to a subset of BLAS and LAPACK |
source/matrix/mat_utils.h [code] | Utilities used by other parts of the hierarchical matrix library |
source/matrix/matInclude.cc | Some utilities related to hierarchical matrix library |
source/matrix/matInclude.h [code] | Copyright(c) Emanuel Rubensson 2006 |
source/matrix/Matrix.h [code] | The heart of the matrix library |
source/matrix/matrix_proxy.h [code] | Proxy structs used by the matrix API |
source/matrix/MatrixBase.h [code] | Base class for matrix API |
source/matrix/MatrixGeneral.h [code] | General matrix class |
source/matrix/MatrixHierarchicBase.h [code] | Base class for Matrix |
source/matrix/MatrixSymmetric.h [code] | Symmetric matrix class |
source/matrix/MatrixTriangular.h [code] | Triangular matrix class |
source/matrix/MatrixTridiagSymmetric.h [code] | Class for tridiagonal symmetric matrices |
source/matrix/Memory_buffer_thread.cc | Code for managing aligned memory buffers, used if SSE intrinsics enabled |
source/matrix/Memory_buffer_thread.h [code] | Code for managing aligned memory buffers, used if SSE intrinsics enabled |
source/matrix/Perturb_Test.cc | Test of the denaity matrix perturbation iterations |
source/matrix/Perturbation.h [code] | Perturbation theory class |
source/matrix/SizesAndBlocks.cc | Class used to keep track of the block sizes used at different levels in the hierarchical matrix data structure |
source/matrix/SizesAndBlocks.h [code] | Class used to keep track of the block sizes used at different levels in the hierarchical matrix data structure |
source/matrix/sort.h [code] | A quicksort implementation |
source/matrix/TC2.h [code] | Trace correcting purification class |
source/matrix/test_LanczosSeveralLargestEig.cc | Code for testing functionality for somputing several eigenpairs using the Lanczos method |
source/matrix/test_vector.cc | Test code testing creation of vector objects using the hierarchical vector data structure in the hierarchical matrix library |
source/matrix/testOmpFail.cc | Test code designed to detect a certain kind of compiler bug that appeared when certain compilers are used with OpenMP |
source/matrix/truncation.h [code] | Classes for truncation of small matrix elements |
source/matrix/ValidPtr.h [code] | Smart pointer class to control access to object |
source/matrix/Vector.h [code] | Copyright(c) Emanuel Rubensson 2006 |
source/matrix/VectorGeneral.h [code] | General vector class |
source/matrix/VectorHierarchicBase.h [code] | Base class for Vector |
source/matrix/gemm_sse/common.h [code] | Macros for inlining and static assertions and structs for access to matrix elements specifying the layout of matrix entries in memory |
source/matrix/gemm_sse/g_intrin.h [code] | Templates for convenient access to intrinsic instructions |
source/matrix/gemm_sse/gemm_sse.h [code] | Generalized matrix matrix multiplication using SSE intrinsics |
source/matrix/gemm_sse/mm_kernel_inner_sse2_A.h [code] | Templates for efficient gemm kernels |
source/matrix/gemm_sse/mm_kernel_outer_A.h [code] | Templates for efficient gemm kernels |
source/matrix/gemm_sse/vector_intrin.h [code] | Vector template for convenient access to SIMD operations |
source/matrix/template_lapack/blas/template_blas_asum.h [code] | |
source/matrix/template_lapack/blas/template_blas_axpy.h [code] | |
source/matrix/template_lapack/blas/template_blas_basicmath.cc | |
source/matrix/template_lapack/blas/template_blas_basicmath.h [code] | |
source/matrix/template_lapack/blas/template_blas_common.cc | |
source/matrix/template_lapack/blas/template_blas_common.h [code] | |
source/matrix/template_lapack/blas/template_blas_copy.h [code] | |
source/matrix/template_lapack/blas/template_blas_dot.h [code] | |
source/matrix/template_lapack/blas/template_blas_gemm.h [code] | |
source/matrix/template_lapack/blas/template_blas_gemv.h [code] | |
source/matrix/template_lapack/blas/template_blas_ger.h [code] | |
source/matrix/template_lapack/blas/template_blas_idamax.h [code] | |
source/matrix/template_lapack/blas/template_blas_nrm2.h [code] | |
source/matrix/template_lapack/blas/template_blas_num_limits.h [code] | |
source/matrix/template_lapack/blas/template_blas_rot.h [code] | |
source/matrix/template_lapack/blas/template_blas_scal.h [code] | |
source/matrix/template_lapack/blas/template_blas_spmv.h [code] | |
source/matrix/template_lapack/blas/template_blas_spr.h [code] | |
source/matrix/template_lapack/blas/template_blas_spr2.h [code] | |
source/matrix/template_lapack/blas/template_blas_swap.h [code] | |
source/matrix/template_lapack/blas/template_blas_symm.h [code] | |
source/matrix/template_lapack/blas/template_blas_symv.h [code] | |
source/matrix/template_lapack/blas/template_blas_syr2.h [code] | |
source/matrix/template_lapack/blas/template_blas_syr2k.h [code] | |
source/matrix/template_lapack/blas/template_blas_syrk.h [code] | |
source/matrix/template_lapack/blas/template_blas_test.cc | |
source/matrix/template_lapack/blas/template_blas_test_threaded.cc | |
source/matrix/template_lapack/blas/template_blas_tpmv.h [code] | |
source/matrix/template_lapack/blas/template_blas_tpsv.h [code] | |
source/matrix/template_lapack/blas/template_blas_trmm.h [code] | |
source/matrix/template_lapack/blas/template_blas_trmv.h [code] | |
source/matrix/template_lapack/blas/template_blas_trsm.h [code] | |
source/matrix/template_lapack/blas/template_blas_trsv.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_common.cc | |
source/matrix/template_lapack/lapack/template_lapack_common.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_geqr2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_geqrf.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_gesv.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_getf2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_getrf.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_getrs.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_ggbak.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_ggbal.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_ggev.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_gghrd.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_hgeqz.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_isnan.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_labad.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lacon.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lacpy.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_ladiv.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lae2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_laebz.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_laev2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lag2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lagtf.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lagts.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_laisnan.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_laln2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lamch.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_laneg.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lange.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lanhs.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lanst.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lansy.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lapy2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lapy3.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lar1v.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larf.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larfb.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larfg.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larft.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larnv.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larra.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larrb.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larrc.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larrd.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larre.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larrf.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larrj.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larrk.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larrr.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_larrv.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lartg.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_laruv.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lascl.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_laset.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lasq2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lasq3.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lasq4.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lasq5.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lasq6.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lasr.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lasrt.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_lasv2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_laswp.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_latrd.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_latrs.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_org2l.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_org2r.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_orgql.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_orgqr.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_orgtr.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_orm2r.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_ormqr.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_pocon.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_potf2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_potrf.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_pptrf.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_rscl.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_spgst.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_stebz.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_stein.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_stemr.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_steqr.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_sterf.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_stevr.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_stevx.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_syev.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_sygs2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_sygst.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_sygv.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_sytd2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_sytrd.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_test.cc | |
source/matrix/template_lapack/lapack/template_lapack_test_threaded.cc | |
source/matrix/template_lapack/lapack/template_lapack_tgevc.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_tptri.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_trti2.h [code] | |
source/matrix/template_lapack/lapack/template_lapack_trtri.h [code] | |
source/scf/diis_general.cc | General DIISManager class that can be used as a base class in implementations of direct inversion in the iterative subspace (DIIS) for restricted and unrestricted cases |
source/scf/diis_general.h [code] | General DIISManager class that can be used as a base class in implementations of direct inversion in the iterative subspace (DIIS) for restricted and unrestricted cases |
source/scf/diis_restricted.cc | DIISManagerRestricted class implementing direct inversion in the iterative subspace (DIIS) for restricted SCF calculations |
source/scf/diis_restricted.h [code] | DIISManagerRestricted class implementing direct inversion in the iterative subspace (DIIS) for restricted SCF calculations |
source/scf/diis_unrestricted.cc | DIISManagerUnrestricted class implementing direct inversion in the iterative subspace (DIIS) for unrestricted SCF calculations |
source/scf/diis_unrestricted.h [code] | DIISManagerUnrestricted class implementing direct inversion in the iterative subspace (DIIS) for unrestricted SCF calculations |
source/scf/scf.cc | Code for classes containing various options related to self-consistent field (SCF) calculations |
source/scf/scf.h [code] | Code for classes containing various options related to self-consistent field (SCF) calculations |
source/scf/SCF_general.cc | Class for self-consistent field (SCF) procedure; base class that can be used for both restricted and unrestricted cases |
source/scf/SCF_general.h [code] | Class for self-consistent field (SCF) procedure; base class that can be used for both restricted and unrestricted cases |
source/scf/SCF_restricted.cc | Class for self-consistent field (SCF) procedure; spin-restricted case |
source/scf/SCF_restricted.h [code] | Class for self-consistent field (SCF) procedure; spin-restricted case |
source/scf/SCF_statistics.cc | Class for keeping timings and other statistics related to self-consistent field (SCF) procedure |
source/scf/SCF_statistics.h [code] | Class for keeping timings and other statistics related to self-consistent field (SCF) procedure |
source/scf/SCF_unrestricted.cc | Class for self-consistent field (SCF) procedure; spin-unrestricted case |
source/scf/SCF_unrestricted.h [code] | Class for self-consistent field (SCF) procedure; spin-unrestricted case |
source/scf/scf_utils.cc | Various utilities used by self-consistent field (SCF) code |
source/scf/scf_utils.h [code] | Various utilities used by self-consistent field (SCF) code |
source/test/basicmath_test.cc | Tests some basic math functions such as template_blas_sqrt() template_blas_log() etc to see that they are working properly and that they deliver the expected accuracy |
source/test/boys_function_test.cc | Tests the Boys function evaluation accuracy |
source/test/csr_matrix_test.cc | Tests the CSR matrix functionality in utilities_basic/csr_matrix by e.g |
source/test/explicit_integral_test.cc | Tests the explicit computation of 2-electron integrals by moving basis functions by small distances and verifying that the computed 2-el integrals vary smoothly |
source/test/gradient_test.cc | Tests the gradient computation |
source/test/grid_test.cc | Tests the DFT grid generation |
source/test/jmat_extrapolate_test.cc | Tests the error extrapolation scheme for the Coulomb matrix |
source/test/jmat_test.cc | Tests the sparse Coulomb matrix construction |
source/test/kmat_nosymm_test.cc | Tests the sparse exchange matrix construction for non-symmetric density matrices |
source/test/kmat_symm_test.cc | |
source/test/kmat_test.cc | Tests the sparse exchange matrix construction |
source/test/lapack_test.cc | Tests some LAPACK functions such as template_lapack_???() etc to see that they are working properly and that they deliver the expected accuracy |
source/test/many_h_atoms_test.cc | Tests the simple case of many well-separated H atoms with just one basis function for each atom |
source/test/mat_performance_test.cc | Performs some matrix-matrix multiplication operations and outputs timings |
source/test/mat_thread_test.cc | Performs some matrix operations and outputs timings |
source/test/matmem_test.cc | Tests matrix library memory usage |
source/test/mmul_rectangular_test.cc | Tests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation, for rectangular matrices |
source/test/mmul_simple_many_test.cc | Tests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation |
source/test/mmul_simple_test.cc | Tests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation |
source/test/naive_response_test.cc | Tests naive implementation of linear response calculation |
source/test/recexp_diag_test.cc | Test serial recursive expansion on a diagonal matrix |
source/test/recexp_eigenv_test.cc | Test serial recursive expansion and computation of homo and lumo eigenvectors of a diagonal matrix with given eigenspectrum |
source/test/recexp_randsym_test.cc | Test serial recursive expansion on a random matrix |
source/test/recexp_sprandsym.cc | Test serial recursive expansion and computation of homo and lumo eigenvectors of a sparse matrix with a given eigenspectrum |
source/test/recexp_test.cc | Test serial recursive expansion on a random symmetric matrix or matrix from a given binary file |
source/test/registration.cc | Registration of task types and chunk types, relevant only if configuring ergo to use Chunks and Tasks |
source/test/registration.h [code] | Registration of task types and chunk types, relevant only if configuring ergo to use Chunks and Tasks |
source/test/simple_ort_puri_test.cc | Performs some simple tests of density matrix purification in orthogonal basis using artificialy generated input matrices |
source/test/stream_test.cc | Tests the streaming grid generator |
source/test/tmat_test.cc | Tests the kinetic energy matrix construction |
source/test/vmat_test.cc | Tests the potential energy matrix construction |
source/test/xcmat_nan_inf_test.cc | Tests that the DFT XC matrix construction does not result in "nan" or "inf" values |
source/test/xcmat_r_u_test.cc | Tests the DFT XC matrix construction |
source/test/xcmat_sparse_test.cc | Tests the sparse XC matrix construction |
source/test/xcmat_test.cc | Tests the DFT XC matrix construction |
source/utilities/density_description_file.cc | An interface file for writing and reading density matrices to/from a file, including basis set information |
source/utilities/density_description_file.h [code] | An interface file for writing and reading density matrices to/from a file, including basis set information |
source/utilities/density_projection.cc | Functionality for preparing a starting guess density matrix given a previous density matrix |
source/utilities/density_projection.h [code] | Functionality for preparing a starting guess density matrix given a previous density matrix |
source/utilities/densitymanager.cc | Functionality for working with the electron density as a function of space, for a given basis set and density matrix |
source/utilities/densitymanager.h [code] | Functionality for working with the electron density as a function of space, for a given basis set and density matrix |
source/utilities/dipole_moment.cc | Functionality for computing the dipole moment of a molecule for a given density matrix |
source/utilities/dipole_moment.h [code] | Functionality for computing the dipole moment of a molecule for a given density matrix |
source/utilities/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 |
source/utilities/integral_matrix_wrappers.h [code] | Wrapper routines for different parts of the integral code, including conversion of matrices from/to the hierarchical matrix library (HML) format |
source/utilities/mat_acc_extrapolate.h [code] | Functionality for performing a scan testing different threshold values for some kind of matrix computation |
source/utilities/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 |
source/utilities/matrix_utilities.h [code] | 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 |
source/utilities/simple_lanczos.cc | Simple implementation of the Lanczos method |
source/utilities/simple_lanczos.h [code] | Simple implementation of the Lanczos method |
source/utilities_basic/atom_labels.cc | Provides a way to map atom labels to their charges |
source/utilities_basic/atom_labels.h [code] | Provides a way to map atom labels to their charges |
source/utilities_basic/barrier.c | Implements a pthread-compatible barrier |
source/utilities_basic/barrier.h [code] | Declares a pthread-compatible barrier |
source/utilities_basic/csr_matrix.cc | Compressed sparse row (CSR) matrix functionality |
source/utilities_basic/csr_matrix.h [code] | Compressed sparse row (CSR) matrix functionality |
source/utilities_basic/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 |
source/utilities_basic/machine_epsilon.h [code] | 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 |
source/utilities_basic/matrix_algebra.cc | A few matrix algebra routines for dense matrices |
source/utilities_basic/matrix_algebra.h [code] | A few matrix algebra routines for dense matrices |
source/utilities_basic/memorymanag.cc | Memory allocation/deallocation routines |
source/utilities_basic/memorymanag.h [code] | Memory allocation/deallocation routines |
source/utilities_basic/molecule.cc | Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei |
source/utilities_basic/molecule.h [code] | Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei |
source/utilities_basic/output.cc | Functionality for writing output messages to a text file |
source/utilities_basic/output.h [code] | Functionality for writing output messages to a text file |
source/utilities_basic/pi.h [code] | Constants for the number pi and some related numbers like sqrt(pi) |
source/utilities_basic/polydegree.h [code] | Constant determining which kinds of Gaussian basis functions are allowed; s, p, d, f, etc |
source/utilities_basic/realtype.h [code] | Definition of the main floating-point datatype used; the ergo_real type |
source/utilities_basic/solve_lin_eq_syst.cc | Functionality for solving linear equation systems |
source/utilities_basic/solve_lin_eq_syst.h [code] | Functionality for solving linear equation systems |
source/utilities_basic/units.h [code] | Constants for conversion between units for some common units like Angstrom, electron-volt (eV), Kelvin etc |
source/utilities_basic/utilities.cc | Basic OS access utilities |
source/utilities_basic/utilities.h [code] | Basic OS access utilities |
source/utilities_basic/xyz_file_parser.cc | Functionality for parsing a file in xyz file format, storing the result as a molecule object |
source/utilities_basic/xyz_file_parser.h [code] | Functionality for parsing a file in xyz file format, storing the result as a molecule object |
source/utilities_basic/file_tools/src/files_dense.cc | File containing definition of functions for reading/writing dense matrices and vectors |
source/utilities_basic/file_tools/src/files_dense.h [code] | File containing declaration of functions for reading/writing dense matrices and vectors |
source/utilities_basic/file_tools/src/files_sparse.cc | File containing definitions of functions for reading/writing sparse matrices from/to mtx (MatrixMarket format) files |
source/utilities_basic/file_tools/src/files_sparse.h [code] | File containing declarations of functions for reading/writing sparse matrices from/to mtx (MatrixMarket format) files |
source/utilities_basic/file_tools/src/files_sparse_bin.cc | File containing definitions of functions for reading/writing sparse matrices from/to binary files |
source/utilities_basic/file_tools/src/files_sparse_bin.h [code] | File containing declaration of functions for reading/writing sparse matrices from/to binary files |
source/utilities_basic/file_tools/src/mmio.c | Matrix Market I/O library for ANSI C |
source/utilities_basic/file_tools/src/mmio.h [code] | Matrix Market I/O library for ANSI C |
source/utilities_basic/file_tools/test/test.cc | File containg tests for reading/writing sparse matrices from/to mtx files and dense matrices from/to binary files |