Psi4
Namespaces | Macros | Functions
libmints/matrix.cc File Reference
#include "psi4/libpsi4util/exception.h"
#include "psi4/libpsi4util/libpsi4util.h"
#include "psi4/libciomr/libciomr.h"
#include "psi4/libpsio/psio.hpp"
#include "psi4/libiwl/iwl.hpp"
#include "psi4/libqt/qt.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/integral.h"
#include "psi4/libdpd/dpd.h"
#include "psi4/libpsi4util/PsiOutStream.h"
#include "psi4/libpsi4util/process.h"
#include "factory.h"
#include "wavefunction.h"
#include "dimension.h"
#include "molecule.h"
#include "pointgrp.h"
#include "petitelist.h"
#include <cmath>
#include <cstdio>
#include <fstream>
#include <algorithm>
#include <cctype>
#include <sstream>
#include <string>
#include <regex>
#include <tuple>
#include <memory>

Namespaces

 psi
 This is all defined in python.cc initialize.
 
 psi::linalg
 
 psi::linalg::detail
 

Macros

#define MIN(x, y)   ((x) < (y) ? (x) : (y))
 
#define MAX(x, y)   ((x) > (y) ? (x) : (y))
 

Functions

int psi::str_to_int (const std::string &s)
 
double psi::str_to_double (const std::string &s)
 
void psi::set_block (Slice rows, Slice cols, SharedMatrix block)
 
SharedMatrix psi::linalg::horzcat (const std::vector< SharedMatrix > &mats)
 
SharedMatrix psi::linalg::vertcat (const std::vector< SharedMatrix > &mats)
 
SharedMatrix psi::linalg::doublet (const SharedMatrix &A, const SharedMatrix &B, bool transA, bool transB)
 
SharedMatrix psi::linalg::triplet (const SharedMatrix &A, const SharedMatrix &B, const SharedMatrix &C, bool transA, bool transB, bool transC)
 
double ** psi::linalg::detail::matrix (int nrow, int ncol)
 allocate a block matrix – analogous to libciomr's block_matrix More...
 
void psi::linalg::detail::free (double **Block)
 free a (block) matrix – analogous to libciomr's free_block More...
 

Macro Definition Documentation

#define MAX (   x,
 
)    ((x) > (y) ? (x) : (y))
#define MIN (   x,
 
)    ((x) < (y) ? (x) : (y))