semi_canonicalize.h File Reference
#include "mpqc/chemistry/qc/lcao/mbpt/pno/math_functions.h"
#include "mpqc/math/external/eigen/eigen.h"
#include <iostream>
#include <utility>
Include dependency graph for semi_canonicalize.h:
This graph shows which files directly or indirectly include this file:
Namespaces | |
mpqc | |
The top-level namespace for all Massively Parallel Quantum Chemistry package. | |
mpqc::lcao | |
mpqc::lcao::pno | |
Functions | |
std::pair< RowMatrixXd, Eigen::VectorXd > | mpqc::lcao::pno::semi_canonicalize (RowMatrixXd &F) |
std::pair< RowMatrixXd, Eigen::VectorXd > | mpqc::lcao::pno::general_semi_canonicalize (RowMatrixXd const &F, RowMatrixXd &S, double sc_thresh) |