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occ::elastic_fit::PES Member List

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::PESinline
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() constocc::elastic_fit::PESinline
get_temperature() constocc::elastic_fit::PESinline
inv_mass_matrix()occ::elastic_fit::PES
lattice_energy() constocc::elastic_fit::PESinline
num_unique_molecules()occ::elastic_fit::PESinline
number_of_potentials() constocc::elastic_fit::PESinline
PES(const crystal::Crystal &crystal)occ::elastic_fit::PESinlineexplicit
phonons(const occ::IVec3 &shrinking_factors, const occ::Vec3 shift, bool animate)occ::elastic_fit::PES
set_scale(double scale)occ::elastic_fit::PESinline
set_shift(double shift)occ::elastic_fit::PESinline
set_temperature(double temperature)occ::elastic_fit::PESinline
shift() constocc::elastic_fit::PESinline
solve_linear_system(const occ::Mat &A, const occ::Mat &B, LinearSolverType solver_type, double svd_threshold=1e-12)occ::elastic_fit::PESinlinestatic
voigt_notation(int voigt)occ::elastic_fit::PESinlinestatic