occ
|
Namespaces | |
namespace | occ |
namespace | occ::dft |
functionality related to Kohn-Sham density functional theory | |
namespace | occ::dft::kernels |
Functions | |
template<int derivative_order, SpinorbitalKind spinorbital_kind> | |
void | occ::dft::kernels::process_grid_block_gradient (const Mat &D, const occ::gto::GTOValues >o_vals, Eigen::Ref< const Mat3N > points_block, const Vec &weights_block, const std::vector< DensityFunctional > &funcs, Mat3N &gradient, double density_threshold, const qm::AOBasis &basis) |