ERKALE
ERKALE - DFT from Hel
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![]() ![]() | Info for radial shell |
![]() ![]() | Structure for angular integration |
![]() ![]() | Angular integration grid on a radial shell of an atom |
![]() ![]() | A structure for reading in atoms |
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![]() ![]() | Helper for tracking points in current path |
![]() ![]() | Basis set |
![]() ![]() | Basis set library class |
![]() ![]() | Bessel function stack |
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![]() ![]() | Basis function pair |
![]() ![]() | Basis function |
![]() ![]() | Helper for parallellizing loops |
![]() ![]() | Setting with a boolean value |
![]() ![]() | Broyden convergence accelerator |
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![]() ![]() | Spherical expansion of px^l py^m pz^n |
![]() ![]() | Class for performing Casida calculations |
![]() ![]() | Perform integral over molecular grid |
![]() ![]() | Checkpointing class |
![]() ![]() | Helper for maxwidth_exps_table |
![]() ![]() | Parameters for completeness scan |
![]() ![]() | Completeness optimizer class |
![]() ![]() | Structure for completeness profile |
![]() ![]() | Completeness profiles for a given element |
![]() ![]() | Structure for contractions |
![]() ![]() | Convergence criteria |
![]() ![]() | Coordinates structure |
![]() ![]() | Structure for completeness-optimized basis set |
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![]() ![]() | Coupling coefficient |
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![]() ![]() | Helper for determining density cutoffs for plots |
![]() ![]() | Density fitting routines |
![]() ![]() | DFT settings |
![]() ![]() | DFT quadrature grid |
![]() ![]() | DIIS - Direct Inversion in the Iterative Subspace and ADIIS |
![]() ![]() | Spin-polarized entry |
![]() ![]() | Spin-unpolarized entry |
![]() ![]() | Double precision number |
![]() ![]() | Array of doubles |
![]() ![]() | Setting with a double-type value |
![]() ![]() | Helper for eigenvector sorts |
![]() ![]() | Electronic configuration |
![]() ![]() | Basis set for an element |
![]() ![]() | Functions for evaluating properties of the electron momentum density |
![]() ![]() | Structure for holding radial EMD |
![]() ![]() | Radial EMD evaluator |
![]() ![]() | Energy info |
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![]() ![]() | Precursor data for ERIs |
![]() ![]() | Cholesky decomposition of ERIs |
![]() ![]() | Helper for integral sorts |
![]() ![]() | Screening of electron repulsion integrals |
![]() ![]() | Table of electron repulsion integrals |
![]() ![]() | Expansion of orbitals |
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![]() ![]() | Force digestor |
![]() ![]() | Computes the 1-dimensional Fourier polynomial needed for the Fourier transforms of Gaussian basis functions |
![]() ![]() | Struct for a functional |
![]() ![]() | System default location for basis sets |
![]() ![]() | Table of Gaunt coefficients |
![]() ![]() | A shell of Gaussian basis functions of a given angular momentum, sharing the same exponential contraction |
![]() ![]() | Helper for grid parallellization and basis function calculation |
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![]() ![]() | Ground state configuration |
![]() ![]() | Compute Fourier transform of Gaussian Type Orbital |
![]() ![]() | Hirshfeld atomic densities |
![]() ![]() | Hirshfeld atomic density |
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![]() ![]() | Integer value |
![]() ![]() | Array of integers |
![]() ![]() | Integral digestor |
![]() ![]() | Worker for dealing with electron repulsion integrals and their derivatives |
![]() ![]() | Setting with an integer value |
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![]() ![]() | Coordinates and weight for a point in Lebedev quadrature |
![]() ![]() | Helper for getting data |
![]() ![]() | Helper for debugging output: density input |
![]() ![]() | Helper for debugging output: potential output |
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![]() ![]() | Class for calculating XRS |
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![]() ![]() | Class for computing momentum transfer matrices using a series expansion |
![]() ![]() | List of identical functions |
![]() ![]() | Nucleus type |
![]() ![]() | Nucleus structure |
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![]() ![]() | Helper for sorting orbitals into maximum overlap |
![]() ![]() | Helper for 1D Fourier polynomials |
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![]() ![]() | Structure for contraction in transform |
![]() ![]() | Structure for Fourier transform of product of basis functions |
![]() ![]() | One dimensional product |
![]() ![]() | Structure for contraction in 1d product |
![]() ![]() | Structure for 1d product |
![]() ![]() | Three dimensional product |
![]() ![]() | Structure for contraction in 3d product |
![]() ![]() | Structure for 3d product |
![]() ![]() | Classify parameters |
![]() ![]() | Perdew-Zunger SIC mode |
![]() ![]() | Radial integrals stack |
![]() ![]() | Value of radial function |
![]() ![]() | Structure for radial integration |
![]() ![]() | Class for (basis set independent) normalized radial wfs |
![]() ![]() | Expansion of orbitals |
![]() ![]() | Restricted solver info |
![]() ![]() | Self-consistent field solver routines |
![]() ![]() | Settings used for a calculations |
![]() ![]() | Fixed-length data for shell |
![]() ![]() | Structure for defining shells of functions |
![]() ![]() | Structure for unique shell pairs |
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![]() ![]() | Class for working with spherical harmonics expansions |
![]() ![]() | Multiplication table of spherical harmonics |
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![]() ![]() | Parameters of Slater function to fit |
![]() ![]() | Stockholder grid |
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![]() ![]() | Class for storing input data |
![]() ![]() | String value |
![]() ![]() | Setting with a string value |
![]() ![]() | A timer routine |
![]() ![]() | Coupling list |
![]() ![]() | Fourier transform of GTO is of the form ![]() |
![]() ![]() | Unitary function optimizer, used to hold values during the optimization |
![]() ![]() | Unitary optimization worker |
![]() ![]() | Unrestricted solver info |
![]() ![]() | Coefficient of expansion in spherical harmonics ![]() |