lowdin_orthogonalization.hpp File Reference

#include <cmath>
#include <complex>
#include <stdexcept>
#include <string>
#include <vector>
#include "layer_0_core/math/linear_algebra/lapack.hpp"
#include "layer_0_core/math/tolerances.hpp"
#include "layer_0_core/types/init.hpp"

Go to the source code of this file.

Classes
struct	q3::LowdinTransform

Namespaces
namespace	q3

Functions
LowdinTransform	q3::compute_lowdin_transform (std::vector< Complex > overlap_column_major, int number_of_orbitals)
std::vector< Complex >	q3::compute_orbital_overlap_matrix (const std::vector< std::vector< Complex > > &orbitals)
std::vector< Complex >	q3::lowdin_inverse_square_root_derivative (const LowdinTransform &transform, const std::vector< Complex > &overlap_derivative)
void	q3::lowdin_orthogonalize_orbitals (std::vector< std::vector< Complex > > &orbitals)
void	q3::lowdin_orthogonalize_orbitals (std::vector< std::vector< Complex > > &orbitals, std::vector< Complex > overlap_column_major)