Merge pull request sandialabs#69 from sandialabs/ralberd/path_depende…

…nt_adjoint

ralberd/path dependent adjoint

optimism/Interpolants.py

@@ -69,7 +69,7 @@ def get_lobatto_nodes_1d(degree):
     p = onp.polynomial.Legendre.basis(degree, domain=[0.0, 1.0])
     dp = p.deriv()
     xInterior = dp.roots()
-    xn = np.hstack(([0.0], xInterior, [1.0]))
+    xn = np.hstack((np.array([0.0]), xInterior, np.array([1.0])))
     return xn
 
 

optimism/inverse/AdjointFunctionSpace.py

@@ -0,0 +1,30 @@
+from optimism import FunctionSpace
+from optimism import Interpolants
+from optimism import Mesh
+from optimism.FunctionSpace import compute_element_volumes
+from optimism.FunctionSpace import compute_element_volumes_axisymmetric
+from optimism.FunctionSpace import map_element_shape_grads
+from jax import vmap
+
+def construct_function_space_for_adjoint(coords, mesh, quadratureRule, mode2D='cartesian'):
+
+    shapeOnRef = Interpolants.compute_shapes(mesh.parentElement, quadratureRule.xigauss)
+
+    shapes = vmap(lambda elConns, elShape: elShape, (0, None))(mesh.conns, shapeOnRef.values)
+
+    shapeGrads = vmap(map_element_shape_grads, (None, 0, None, None))(coords, mesh.conns, mesh.parentElement, shapeOnRef.gradients)
+
+    if mode2D == 'cartesian':
+        el_vols = compute_element_volumes
+        isAxisymmetric = False
+    elif mode2D == 'axisymmetric':
+        el_vols = compute_element_volumes_axisymmetric
+        isAxisymmetric = True
+    vols = vmap(el_vols, (None, 0, None, 0, None))(coords, mesh.conns, mesh.parentElement, shapes, quadratureRule.wgauss)
+
+    # unpack mesh and remake a mesh to make sure we get all the AD
+    mesh = Mesh.Mesh(coords=coords, conns=mesh.conns, simplexNodesOrdinals=mesh.simplexNodesOrdinals,
+                     parentElement=mesh.parentElement, parentElement1d=mesh.parentElement1d, blocks=mesh.blocks,
+                     nodeSets=mesh.nodeSets, sideSets=mesh.sideSets)
+
+    return FunctionSpace.FunctionSpace(shapes, vols, shapeGrads, mesh, quadratureRule, isAxisymmetric)

optimism/inverse/MechanicsInverse.py

@@ -0,0 +1,99 @@
+from collections import namedtuple
+
+from optimism.JaxConfig import *
+from optimism import FunctionSpace
+from optimism import Interpolants
+from optimism.TensorMath import tensor_2D_to_3D
+
+IvsUpdateInverseFunctions = namedtuple('IvsUpdateInverseFunctions',
+                                      ['ivs_update_jac_ivs_prev',
+                                       'ivs_update_jac_disp_vjp',
+                                       'ivs_update_jac_coords_vjp'])
+
+PathDependentResidualInverseFunctions = namedtuple('PathDependentResidualInverseFunctions',
+                                                  ['residual_jac_ivs_prev_vjp',
+                                                   'residual_jac_coords_vjp'])
+
+ResidualInverseFunctions = namedtuple('ResidualInverseFunctions',
+                                     ['residual_jac_coords_vjp'])
+
+def _compute_element_field_gradient(U, elemShapeGrads, elemConnectivity, modify_element_gradient):
+    elemNodalDisps = U[elemConnectivity]
+    elemGrads = vmap(FunctionSpace.compute_quadrature_point_field_gradient, (None, 0))(elemNodalDisps, elemShapeGrads)
+    elemGrads = modify_element_gradient(elemGrads)
+    return elemGrads
+
+def _compute_field_gradient(shapeGrads, conns, nodalField, modify_element_gradient):
+    return vmap(_compute_element_field_gradient, (None,0,0,None))(nodalField, shapeGrads, conns, modify_element_gradient)
+
+def _compute_updated_internal_variables_gradient(dispGrads, states, dt, compute_state_new, output_shape):
+    dgQuadPointRavel = dispGrads.reshape(dispGrads.shape[0]*dispGrads.shape[1],*dispGrads.shape[2:])
+    stQuadPointRavel = states.reshape(states.shape[0]*states.shape[1],*states.shape[2:])
+    statesNew = vmap(compute_state_new, (0, 0, None))(dgQuadPointRavel, stQuadPointRavel, dt)
+    return statesNew.reshape(output_shape)
+
+
+def create_ivs_update_inverse_functions(functionSpace, mode2D, materialModel, pressureProjectionDegree=None):
+    fs = functionSpace
+    shapeOnRef = Interpolants.compute_shapes(fs.mesh.parentElement, fs.quadratureRule.xigauss)
+
+    if mode2D == 'plane strain':
+         grad_2D_to_3D = vmap(tensor_2D_to_3D)
+    elif mode2D == 'axisymmetric':
+        raise NotImplementedError
+
+    modify_element_gradient = grad_2D_to_3D
+    if pressureProjectionDegree is not None:
+        raise NotImplementedError
+
+    def compute_partial_ivs_update_partial_ivs_prev(U, stateVariables, dt=0.0):
+        dispGrads = _compute_field_gradient(fs.shapeGrads, fs.mesh.conns, U, modify_element_gradient)
+        update_gradient = jacfwd(materialModel.compute_state_new, argnums=1)
+        grad_shape = stateVariables.shape + (stateVariables.shape[2],)
+        return _compute_updated_internal_variables_gradient(dispGrads, stateVariables, dt,\
+                                                            update_gradient, grad_shape)
+
+    def compute_ivs_update_parameterized(U, stateVariables, coords, dt=0.0):
+        shapeGrads = vmap(FunctionSpace.map_element_shape_grads, (None, 0, None, None))(coords, fs.mesh.conns, fs.mesh.parentElement, shapeOnRef.gradients)
+        dispGrads = _compute_field_gradient(shapeGrads, fs.mesh.conns, U, modify_element_gradient)
+        update_func = materialModel.compute_state_new
+        output_shape = stateVariables.shape
+        return _compute_updated_internal_variables_gradient(dispGrads, stateVariables, dt,\
+                                                            update_func, output_shape)
+
+    compute_partial_ivs_update_partial_coords = jit(lambda u, ivs, x, av, dt=0.0: 
+                                                    vjp(lambda z: compute_ivs_update_parameterized(u, ivs, z, dt), x)[1](av)[0])
+
+    def compute_ivs_update(U, stateVariables, dt=0.0):
+        dispGrads = _compute_field_gradient(fs.shapeGrads, fs.mesh.conns, U, modify_element_gradient)
+        update_func = materialModel.compute_state_new
+        output_shape = stateVariables.shape
+        return _compute_updated_internal_variables_gradient(dispGrads, stateVariables, dt,\
+                                                            update_func, output_shape)
+
+    compute_partial_ivs_update_partial_disp = jit(lambda x, ivs, av, dt=0.0: 
+                                                  vjp(lambda z: compute_ivs_update(z, ivs, dt), x)[1](av)[0])
+
+    return IvsUpdateInverseFunctions(jit(compute_partial_ivs_update_partial_ivs_prev), 
+                                     compute_partial_ivs_update_partial_disp,
+                                     compute_partial_ivs_update_partial_coords
+                                    )
+
+def create_path_dependent_residual_inverse_functions(energyFunction):
+
+    compute_partial_residual_partial_ivs_prev = jit(lambda u, q, iv, x, vx: 
+                                                    vjp(lambda z: grad(energyFunction, 0)(u, q, z, x), iv)[1](vx)[0])
+
+    compute_partial_residual_partial_coords = jit(lambda u, q, iv, x, vx: 
+                                                  vjp(lambda z: grad(energyFunction, 0)(u, q, iv, z), x)[1](vx)[0])
+
+    return  PathDependentResidualInverseFunctions(compute_partial_residual_partial_ivs_prev,
+                                     compute_partial_residual_partial_coords
+                                    )
+
+def create_residual_inverse_functions(energyFunction):
+
+    compute_partial_residual_partial_coords = jit(lambda u, q, x, vx: 
+                                                  vjp(lambda z: grad(energyFunction, 0)(u, q, z), x)[1](vx)[0])
+
+    return  ResidualInverseFunctions(compute_partial_residual_partial_coords)

optimism/inverse/test/FiniteDifferenceFixture.py

@@ -0,0 +1,67 @@
+from optimism.test.MeshFixture import MeshFixture
+from collections import namedtuple
+import numpy as onp
+
+class FiniteDifferenceFixture(MeshFixture):
+    def assertFiniteDifferenceCheckHasVShape(self, errors, tolerance=1e-6):
+        minError = min(errors)
+        self.assertLess(minError, tolerance, "Smallest finite difference error not less than tolerance.")
+        self.assertLess(minError, errors[0], "Finite difference error does not decrease from initial step size.")
+        self.assertLess(minError, errors[-1], "Finite difference error does not increase after reaching minimum. Try more finite difference steps.")
+
+    def build_direction_vector(self, numDesignVars, seed=123):
+
+        onp.random.seed(seed)
+        directionVector = onp.random.uniform(-1.0, 1.0, numDesignVars)
+        normVector = directionVector / onp.linalg.norm(directionVector)
+
+        return onp.array(normVector)
+
+    def compute_finite_difference_error(self, stepSize, initialParameters):
+        storedState = self.forward_solve(initialParameters)
+        originalObjective = self.compute_objective_function(storedState, initialParameters) 
+        gradient = self.compute_gradient(storedState, initialParameters) 
+
+        directionVector = self.build_direction_vector(initialParameters.shape[0])
+        directionalDerivative = onp.tensordot(directionVector, gradient, axes=1)
+
+        perturbedParameters = initialParameters + stepSize * directionVector
+        storedState = self.forward_solve(perturbedParameters)
+        perturbedObjective = self.compute_objective_function(storedState, perturbedParameters) 
+
+        fd_value = (perturbedObjective - originalObjective) / stepSize
+        error = abs(directionalDerivative - fd_value)
+
+        return error
+
+    def compute_finite_difference_errors(self, stepSize, steps, initialParameters, printOutput=True):
+        storedState = self.forward_solve(initialParameters)
+        originalObjective = self.compute_objective_function(storedState, initialParameters) 
+        gradient = self.compute_gradient(storedState, initialParameters) 
+
+        directionVector = self.build_direction_vector(initialParameters.shape[0])
+        directionalDerivative = onp.tensordot(directionVector, gradient, axes=1)
+
+        fd_values = []
+        errors = []
+        for i in range(0, steps):
+            perturbedParameters = initialParameters + stepSize * directionVector
+            storedState = self.forward_solve(perturbedParameters)
+            perturbedObjective = self.compute_objective_function(storedState, perturbedParameters) 
+
+            fd_value = (perturbedObjective - originalObjective) / stepSize
+            fd_values.append(fd_value)
+
+            error = abs(directionalDerivative - fd_value)
+            errors.append(error)
+
+            stepSize *= 1e-1
+
+        if printOutput:
+            print("\n       grad'*dir          |         FD approx        |         abs error")
+            print("--------------------------------------------------------------------------------")
+            for i in range(0, steps):
+                print(f" {directionalDerivative}   |   {fd_values[i]}   |   {errors[i]}")
+
+        return errors
+