abipy.tools.elate namespace

Submodules

abipy.tools.elate.elastic module

abipy.tools.elate.elastic.dirVec(theta, phi)

Return a unit vector associated with angles theta and phi

abipy.tools.elate.elastic.dirVec1(theta, phi, chi)

Return the first unit vector associated with angles (theta, phi, chi)

abipy.tools.elate.elastic.dirVec2(theta, phi, chi)

Return the second unit vector associated with angles (theta, phi, chi)

abipy.tools.elate.elastic.minimize(func, dim)

Find the global minimum of a function with 2 (theta, phi) or 3 (theta, phi, chi) parameters

abipy.tools.elate.elastic.maximize(func, dim)

Find the global maximum of a function with 2 (theta, phi) or 3 (theta, phi, chi) parameters

class abipy.tools.elate.elastic.Elastic(s)

Bases: object

An elastic tensor, along with methods to access it.

It will raise a ValueError when the input is invalid, and a TypeError if the input is valid but corresponds to a 2D material.

is2D()

Return True if the material is 2D.

isOrthorhombic()

Return True if the elastic tensor is orthorhombic.

isCubic()

Return True if the elastic tensor is cubic.

Young(x)

Return the Young’s modulus in the direction x=(theta, phi).

Young_2(x, y)

Return the Young’s modulus in the direction x, y.

LC(x)

Return the linear compressibility in the direction x=(theta, phi).

LC_2(x, y)

Return the linear compressibility in the direction x, y.

shear(x)

Return the shear modulus in the direction x=(theta, phi, chi).

Poisson(x)

Return the Poisson’s ratio in the direction x=(theta, phi, chi).

averages()

Return the Voigt, Reuss, and Hill averages for the elastic tensor.

eigenvalues()

Return the eigenvalues of the stiffness matrix.

shear2D(x)

Find the minimum and maximum shear modulus for a given direction x=(theta, phi).

shear3D(x, y, guess1=1.5707963267948966, guess2=1.5707963267948966)

Find the minimum and maximum shear modulus for a given direction (x, y).

Poisson2D(x)

Find the minimum and maximum Poisson’s ratio for a given direction x=(theta, phi).

Poisson3D(x, y, guess1=1.5707963267948966, guess2=1.5707963267948966)

Find the minimum and maximum Poisson’s ratio for a given direction (x, y).

class abipy.tools.elate.elastic.ElasticOrtho(arg)

Bases: Elastic

An elastic tensor, for the specific case of an orthorhombic system

Young(x)

Return the Young’s modulus in the direction x=(theta, phi).

LC(x)

Return the linear compressibility in the direction x=(theta, phi).

shear(x)

Return the shear modulus in the direction x=(theta, phi, chi).

Poisson(x)

Return the Poisson’s ratio in the direction x=(theta, phi, chi).

class abipy.tools.elate.elastic.Elastic2D(s)

Bases: object

Elastic tensor for 2D material, along with methods to access it

is2D()

Return True if the material is 2D.

Young(theta)

Return the Young’s modulus in the direction theta.

shear(theta)

Return the shear modulus in the direction theta.

Poisson(theta)

Return the Poisson’s ratio in the direction theta.

eigenvalues()

Return the eigenvalues of the stiffness matrix.