Psi4
Namespaces | Macros | Enumerations | Functions | Variables
libmints/molecule.cc File Reference
#include "psi4/libpsio/psio.hpp"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/vector.h"
#include "psi4/libmints/pointgrp.h"
#include "psi4/libciomr/libciomr.h"
#include "psi4/psi4-dec.h"
#include "psi4/libmints/vector3.h"
#include "psi4/libmints/basisset.h"
#include "psi4/libmints/coordentry.h"
#include "psi4/libmints/corrtab.h"
#include "psi4/libmints/petitelist.h"
#include "psi4/masses.h"
#include "psi4/physconst.h"
#include "psi4/libmints/element_to_Z.h"
#include "psi4/libpsi4util/libpsi4util.h"
#include "psi4/libpsi4util/PsiOutStream.h"
#include "psi4/libpsi4util/process.h"
#include <cmath>
#include <cstdio>
#include <fstream>
#include <locale>
#include <iostream>
#include <algorithm>
#include <vector>
#include <string>
#include <limits>
#include <sstream>
#include <regex>
#include <array>

Namespaces

 psi
 This is all defined in python.cc initialize.
 

Macros

#define ZERO   1.0E-14
 
#define NOISY_ZERO   1.0e-8
 

Enumerations

enum  psi::AxisName { psi::XAxis, psi::YAxis, psi::ZAxis }
 

Functions

std::regex psi::realNumber_ ("(?:[-+]?\\d*\\.\\d+(?:[DdEe][-+]?\\d+)?)|(?:[-+]?\\d+\\.\\d*(?:[DdEe][-+]?\\d+)?)|(?:[-+]?\\d+(?:[DdEe][-+]?\\d+)?"")", std::regex_constants::icase)
 
std::regex psi::integerNumber_ ("(-?\\d+)", std::regex_constants::icase)
 
int psi::str_to_int (const std::string &s)
 
double psi::str_to_double (const std::string &s)
 
void psi::if_to_invert_axis (const Vector3 &v1, int &must_invert, int &should_invert, double &maxproj)
 
static AxisName psi::like_world_axis (Vector3 &axis, const Vector3 &worldxaxis, const Vector3 &worldyaxis, const Vector3 &worldzaxis)
 
int psi::matrix_3d_rotation_Cn (Matrix &coord, Vector3 axis, bool reflect, double TOL, int max_Cn_to_check=-1)
 
bool psi::atom_present_in_geom (Matrix &geom, Vector3 &b, double tol)
 

Variables

std::smatch psi::reMatches_
 

Macro Definition Documentation

#define NOISY_ZERO   1.0e-8
#define ZERO   1.0E-14