occ
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This is the complete list of members for occ::elastic_fit::PES, including all inherited members.
add_potential(std::unique_ptr< PotentialBase > pot) | occ::elastic_fit::PES | inline |
animate_phonons(const occ::Vec &frequencies, const occ::Mat &eigenvectors, const occ::Vec3 &kpoint) | occ::elastic_fit::PES | |
compute_elastic_tensor(double volume, LinearSolverType solver_type=LinearSolverType::SVD, double svd_threshold=1e-12, bool save_debug_matrices=false) | occ::elastic_fit::PES | |
compute_fm_at_kpoint(const occ::Vec3 &kp) | occ::elastic_fit::PES | |
compute_phonons_at_kpoint(const occ::CMat &Dyn_ij) | occ::elastic_fit::PES | |
crystal() const | occ::elastic_fit::PES | inline |
get_temperature() const | occ::elastic_fit::PES | inline |
inv_mass_matrix() | occ::elastic_fit::PES | |
lattice_energy() const | occ::elastic_fit::PES | inline |
num_unique_molecules() | occ::elastic_fit::PES | inline |
number_of_potentials() const | occ::elastic_fit::PES | inline |
PES(const crystal::Crystal &crystal) | occ::elastic_fit::PES | inlineexplicit |
phonons(const occ::IVec3 &shrinking_factors, const occ::Vec3 shift, bool animate) | occ::elastic_fit::PES | |
set_scale(double scale) | occ::elastic_fit::PES | inline |
set_shift(double shift) | occ::elastic_fit::PES | inline |
set_temperature(double temperature) | occ::elastic_fit::PES | inline |
shift() const | occ::elastic_fit::PES | inline |
solve_linear_system(const occ::Mat &A, const occ::Mat &B, LinearSolverType solver_type, double svd_threshold=1e-12) | occ::elastic_fit::PES | inlinestatic |
voigt_notation(int voigt) | occ::elastic_fit::PES | inlinestatic |