Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians.

A computational procedure is developed for the efficient calculation of derivatives of integrals over non-separable Gaussian-type basis functions, used for the evaluation of gradients of the total energy in quantum-mechanical simulations. The approach, based on symbolic computation with computer algebra systems and automated generation of optimized subroutines, takes full advantage of sparsity and is here applied to first energy derivatives with respect to nuclear displacements and lattice parameters of molecules and materials. The implementation in the Crystal code is presented, and the considerably improved computational efficiency over the previous implementation is illustrated.