matscipy.atomic_strain

Compute deformation gradient tensor and D^2_min measure for non-affine displacements. See: Falk, Langer, Phys. Rev. E 57, 7192 (1998)

Functions

array_inverse(A)	Compute inverse for each matrix in a list of matrices.
atomic_strain(atoms_now, atoms_old[, ...])	Calculate deformation gradient tensor and D^2_min measure for non-affine displacements.
get_D_square_min(atoms_now, atoms_old, ...)	Calculate the D^2_min norm of Falk and Langer
get_XIJ(nat, i_now, dr_now, dr_old)	Calculates the X_{ij} matrix
get_YIJ(nat, i_now, dr_old)	Calculates the Y_{ij} matrix
get_delta_plus_epsilon(nat, i_now, dr_now, ...)	Calculate delta_ij+epsilon_ij, i.e. the deformation gradient matrix.
get_delta_plus_epsilon_dgesv(nat, i_now, ...)	Calculate delta_ij+epsilon_ij, i.e. the deformation gradient matrix.

matscipy.atomic_strain.get_XIJ(nat, i_now, dr_now, dr_old)

Calculates the X_{ij} matrix

matscipy.atomic_strain.get_YIJ(nat, i_now, dr_old)

Calculates the Y_{ij} matrix

matscipy.atomic_strain.array_inverse(A)

Compute inverse for each matrix in a list of matrices. This is faster than calling numpy.linalg.inv for each matrix.

matscipy.atomic_strain.get_delta_plus_epsilon_dgesv(nat, i_now, dr_now, dr_old)

Calculate delta_ij+epsilon_ij, i.e. the deformation gradient matrix

matscipy.atomic_strain.get_delta_plus_epsilon(nat, i_now, dr_now, dr_old)

Calculate delta_ij+epsilon_ij, i.e. the deformation gradient matrix

matscipy.atomic_strain.get_D_square_min(atoms_now, atoms_old, i_now, j_now, delta_plus_epsilon=None)

Calculate the D^2_min norm of Falk and Langer

matscipy.atomic_strain.atomic_strain(atoms_now, atoms_old, cutoff=None, neighbours=None)

Calculate deformation gradient tensor and D^2_min measure for non-affine displacements. See: Falk, Langer, Phys. Rev. B 57, 7192 (1998)