crystal_strain.h File Reference

#include <occ/mults/crystal_energy.h>
#include <occ/mults/crystal_energy_setup.h>
#include <occ/core/linear_algebra.h>

Include dependency graph for crystal_strain.h:

Classes
struct	occ::mults::StrainedResult
	Result from strained crystal computation. More...

Namespaces
namespace	occ
namespace	occ::mults

Functions
Mat3	occ::mults::voigt_strain_tensor (int voigt_index, double magnitude)
	Build the 3x3 strain tensor for a single Voigt component.
StrainedResult	occ::mults::compute_strained (const CrystalEnergySetup &setup, const Mat3 &strain, const std::vector< NeighborPair > *fixed_neighbors=nullptr, const std::vector< std::vector< bool > > *fixed_site_masks=nullptr)
	Compute energy and gradient of a strained crystal.
double	occ::mults::compute_strained_energy (const CrystalEnergySetup &setup, const Mat3 &strain, const std::vector< NeighborPair > *fixed_neighbors=nullptr, const std::vector< std::vector< bool > > *fixed_site_masks=nullptr)
	Convenience: compute only energy at strained geometry.
Vec6	occ::mults::compute_strain_derivatives_fd (const CrystalEnergySetup &setup, double delta=1e-4)
	Compute 6 strain derivatives dU/dE_i by central finite differences.
Mat6	occ::mults::compute_elastic_constants_fd (const CrystalEnergySetup &setup, double delta=1e-3)
	Compute the 6x6 clamped elastic stiffness tensor C_ij analytically.
Mat6	occ::mults::compute_relaxed_elastic_constants_fd (const CrystalEnergySetup &setup, double delta=1e-3)
	Compute relaxed-ion elastic constants via Schur complement.