MPQC  3.0.0-alpha
vector3.h
1 //
2 // vector3.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27 
28 #ifndef _math_scmat_vector3_h
29 #define _math_scmat_vector3_h
30 
31 #include <iostream>
32 #include <math.h>
33 
34 #include <util/misc/exenv.h>
35 #include <util/keyval/keyval.h>
36 
37 namespace sc {
38 
39 class RefSCVector;
40 class SCMatrix3;
41 
43 class SCVector3
44 {
45  friend class SCMatrix3;
46  private:
47  double _v[3];
48  public:
49  SCVector3() {}
50  SCVector3(const double p[3]) {
51  _v[0] = p[0]; _v[1] = p[1]; _v[2] = p[2];
52  }
53  SCVector3(double d) { _v[0] = d; _v[1] = d; _v[2] = d; }
54  SCVector3(double x,double y,double z) {
55  _v[0] = x; _v[1] = y; _v[2] = z;
56  }
57  SCVector3(const SCVector3&p) {
58  _v[0] = p._v[0]; _v[1] = p._v[1]; _v[2] = p._v[2];
59  }
60  SCVector3(const RefSCVector&);
61  SCVector3(const Ref<KeyVal>&);
62  ~SCVector3() {}
63  void normalize();
64  SCVector3 operator -() { return SCVector3(-_v[0],-_v[1],-_v[2]); }
65  SCVector3 operator*(double) const;
66  void operator = (const double *x) {
67  _v[0] = x[0];
68  _v[1] = x[1];
69  _v[2] = x[2];
70  }
71  void operator = (const SCVector3& x) {
72  _v[0] = x._v[0];
73  _v[1] = x._v[1];
74  _v[2] = x._v[2];
75  }
76  void operator = (double d) { _v[0] = d; _v[1] = d; _v[2] = d; }
77  void operator -= (const SCVector3& v) {
78  _v[0] -= v._v[0];
79  _v[1] -= v._v[1];
80  _v[2] -= v._v[2];
81  }
82  void operator += (const SCVector3& v) {
83  _v[0] += v._v[0];
84  _v[1] += v._v[1];
85  _v[2] += v._v[2];
86  }
87  void operator *= (double m) { _v[0] *= m; _v[1] *= m; _v[2] *= m; }
88  SCVector3 operator+(const SCVector3&v) const {
89  SCVector3 result;
90  result._v[0] = _v[0] + v._v[0];
91  result._v[1] = _v[1] + v._v[1];
92  result._v[2] = _v[2] + v._v[2];
93  return result;
94  }
95  SCVector3 operator-(const SCVector3&v) const {
96  SCVector3 result;
97  result._v[0] = _v[0] - v._v[0];
98  result._v[1] = _v[1] - v._v[1];
99  result._v[2] = _v[2] - v._v[2];
100  return result;
101  }
102  double dot(const SCVector3&v) const {
103  return _v[0]*v._v[0] + _v[1]*v._v[1] + _v[2]*v._v[2]; }
104  SCVector3 cross(const SCVector3&) const;
105  // returns a unit vector that is perpendicular to the two vectors
106  SCVector3 perp_unit(const SCVector3&) const;
107  void spherical_coord(double theta, double phi,
108  double r);
109  void spherical_to_cartesian(SCVector3&cart) const;
110  double maxabs() const;
111  // this returns the length of the difference vector
112  double dist(const SCVector3&) const;
113  void rotate(double theta,SCVector3 &v);
114  double norm() const { return sqrt(this->dot(*this)); }
115  double& elem(int xyz) { return _v[xyz]; }
116  const double& elem(int xyz) const { return _v[xyz]; }
117  double& operator [] (int i) { return _v[i]; }
118  const double& operator [] (int i) const { return _v[i]; }
119  double& operator () (int i) { return _v[i]; }
120  const double& operator () (int i) const { return _v[i]; }
121  const double* data() const { return _v; }
122  double* data() { return _v; }
123  double& x() { return _v[0]; }
124  double& y() { return _v[1]; }
125  double& z() { return _v[2]; }
126  const double& x() const { return _v[0]; }
127  const double& y() const { return _v[1]; }
128  const double& z() const { return _v[2]; }
129  double& r() { return _v[0]; }
130  double& theta() { return _v[1]; }
131  double& phi() { return _v[2]; }
132  const double& r() const { return _v[0]; }
133  const double& theta() const { return _v[1]; }
134  const double& phi() const { return _v[2]; }
135  void print(std::ostream& =ExEnv::out0()) const;
136 };
137 SCVector3 operator*(double,const SCVector3&);
138 std::ostream &operator<<(std::ostream&, const SCVector3 &);
139 
141 bool operator==(const SCVector3& a, const SCVector3& b);
143 inline bool operator!=(const SCVector3& a, const SCVector3& b) { return not (a==b); }
144 }
145 
146 #ifdef INLINE_FUNCTIONS
147 #include <math/scmat/vector3_i.h>
148 #endif
149 
150 #endif
151 
152 // Local Variables:
153 // mode: c++
154 // c-file-style: "CLJ"
155 // End:
sc::operator+
Ref< GaussianBasisSet > operator+(const Ref< GaussianBasisSet > &A, const Ref< GaussianBasisSet > &B)
Nonmember operator+ is more convenient to use than the member operator+.
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::SCMatrix3
Definition: matrix3.h:39
sc::operator!=
bool operator!=(const Atom &a, const Atom &b)
Definition: atom.h:170
sc::operator<<
std::vector< unsigned int > operator<<(const GaussianBasisSet &B, const GaussianBasisSet &A)
computes a map from basis functions in A to the equivalent basis functions in B.
mpqc::normalize
void normalize(matrix< T > &a)
Normalize matrix.
Definition: matrix.hpp:216
sc::RefSCVector
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition: matrix.h:55
sc::SCVector3
a 3-element version of SCVector
Definition: vector3.h:43
mpqc::ci::norm
double norm(ci::Vector &V, const std::vector< mpqc::range > &local, const MPI::Comm &comm)
Compute CI vector norm.
Definition: vector.hpp:160
sc::ExEnv::out0
static std::ostream & out0()
Return an ostream that writes from node 0.
sc::operator==
bool operator==(const Atom &a, const Atom &b)
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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