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HartreeFock Class Reference

#include <hartreefock.h>

Inheritance diagram for HartreeFock:
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Collaboration diagram for HartreeFock:
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Public Slots

void setVoxelEdgeMax (double arg)
 
void setVoxelEdgeMin (double arg)
 
void setCenter (QVector3D arg)
 
void setOrbital (int arg)
 
void setContrast (double arg)
 

Signals

void nSampleStepsChanged (int arg)
 
void dataChanged ()
 
void voxelEdgeMaxChanged (double arg)
 
void voxelEdgeMinChanged (double arg)
 
void centerChanged (QVector3D arg)
 
void energyChanged (double arg)
 
void orbitalChanged (int arg)
 
void orbitalCountChanged (int arg)
 
void contrastChanged (double arg)
 

Public Member Functions

 HartreeFock (QQuickItem *parent=0)
 
virtual ~HartreeFock ()
 
const cube & positions () const
 
void generateRandomPoints ()
 
int nSampleSteps () const
 
uint voxelDataWidth ()
 
uint voxelDataHeight ()
 
uint voxelDataDepth ()
 
GLuint * voxelData () const
 
double voxelEdgeMax () const
 
double voxelEdgeMin () const
 
QVector3D center () const
 
double energy () const
 
int orbital () const
 
int orbitalCount () const
 
double contrast () const
 

Protected Member Functions

void loadPointsFromFile ()
 
void setupVoxelData ()
 

Properties

int nSampleSteps
 
double voxelEdgeMin
 
double voxelEdgeMax
 
double energy
 
QVector3D center
 
int orbital
 
int orbitalCount
 
double contrast
 

Detailed Description

Definition at line 12 of file hartreefock.h.

Constructor & Destructor Documentation

HartreeFock::HartreeFock ( QQuickItem *  parent = 0)

Definition at line 13 of file hartreefock.cpp.

13  :
14  QQuickItem(parent),
15  m_nSampleSteps(0),
16  m_voxelData(0),
17  m_voxelEdgeMin(0),
18  m_voxelEdgeMax(0),
19  m_orbital(0)
20 {
21  loadPointsFromFile();
22 }
HartreeFock::~HartreeFock ( )
virtual

Definition at line 24 of file hartreefock.cpp.

25 {
26 
27 }

Member Function Documentation

QVector3D HartreeFock::center ( ) const
inline

Definition at line 48 of file hartreefock.h.

49  {
50  return m_center;
51  }
void HartreeFock::centerChanged ( QVector3D  arg)
signal
double HartreeFock::contrast ( ) const
inline

Definition at line 68 of file hartreefock.h.

69  {
70  return m_contrast;
71  }
void HartreeFock::contrastChanged ( double  arg)
signal
void HartreeFock::dataChanged ( )
signal
double HartreeFock::energy ( ) const
inline

Definition at line 53 of file hartreefock.h.

54  {
55  return m_energy;
56  }
void HartreeFock::energyChanged ( double  arg)
signal
void HartreeFock::generateRandomPoints ( )

Definition at line 29 of file hartreefock.cpp.

29  {
30  m_filePositions.reset();
31  m_filePositions = arma::zeros(1,20*20*20,3);
32  int nPerDim = 20;
33  int counter = 0;
34  for(int i = 0; i < nPerDim; i++) {
35  for(int j = 0; j < nPerDim; j++) {
36  for(int k = 0; k < nPerDim; k++) {
37  m_filePositions(0,counter,0) = -nPerDim / 2 + i;
38  m_filePositions(0,counter,1) = -nPerDim / 2 + j;
39  m_filePositions(0,counter,2) = -nPerDim / 2 + k;
40  counter++;
41  }
42  }
43  }
44  m_nSampleSteps = 1;
45  emit nSampleStepsChanged(m_nSampleSteps);
46  emit dataChanged();
47 }
void HartreeFock::loadPointsFromFile ( )
protected

Definition at line 70 of file hartreefock.cpp.

71 {
72  double edge = 10;
73  vec x = linspace(-edge, edge, 50);
74  vec y = linspace(-edge, edge, 50);
75  vec z = linspace(-edge, edge, 50);
76  cout << "Solving system with Hartree-Fock..." << endl;
77  vector<GaussianCore> cores;
78 // cores.push_back(GaussianCore({0, 0.0, 0.0000}, "atom_8_basis_STO-3G.tm"));
79  cores.push_back(GaussianCore({ -5, 0.0, 0.0000}, "atom_1_basis_6-311++Gdsds.tm"));
80  cores.push_back(GaussianCore({ 5, 0.0, 0.0000}, "atom_1_basis_6-311++Gdsds.tm"));
81  GaussianSystem system;
82  for(const GaussianCore &core : cores) {
83  system.addCore(core);
84  }
85 // system.setNParticlesDown(9);
86  mat C;
87 // RestrictedHartreeFockSolver solver(&system);
88  UnrestrictedHartreeFockSolver solver(&system);
89  solver.setNIterationsMax(1e4);
90  solver.setConvergenceTreshold(1e-10);
91  solver.solve();
92  cout << "Energy: " << solver.energy() << endl;
93  C = join_rows(solver.coeffcientMatrixUp(), solver.coeffcientMatrixDown());
94 // C = solver.coefficientMatrix();
95  m_orbitalDensities.set_size(C.n_cols);
96  m_totalDensity = zeros(x.n_elem, y.n_elem, z.n_elem);
97  for(cube& orbitalDensity : m_orbitalDensities) {
98  orbitalDensity = zeros(x.n_elem, y.n_elem, z.n_elem);
99  }
100  cout << "Calculating density..." << endl;
101  double maxDensity = 0.0;
102  double densitySum = 0.0;
103  for(uint i = 0; i < x.n_elem; i++) {
104  for(uint j = 0; j < y.n_elem; j++) {
105  for(uint k = 0; k < z.n_elem; k++) {
106  rowvec orbitalDensities = system.orbitalDensities(C, Vector3(x(i), y(j), z(k)));
107  for(uint orbital = 0; orbital < orbitalDensities.n_elem; orbital++) {
108  double density = orbitalDensities(orbital);
109  densitySum += density;
110  m_totalDensity(i,j,k) += density;
111  m_orbitalDensities(orbital)(i,j,k) = density;
112  maxDensity = fmax(maxDensity, density);
113  }
114  }
115  }
116  }
117  int elementCount = x.n_elem * y.n_elem * z.n_elem;
118  double meanDensity = (densitySum / elementCount);
119  m_totalDensity /= (meanDensity * m_orbitalDensities.n_elem);
120  for(cube& orbitalDensity : m_orbitalDensities) {
121  orbitalDensity /= meanDensity; // Normalize densities to the mean
122  }
123  m_energy = solver.energy();
124  emit energyChanged(m_energy);
125  double minValue = x.min();
126  double maxValue = x.max();
127  double mostMaxValue = max(-minValue, maxValue);
128  minValue = -mostMaxValue;
129  maxValue = mostMaxValue;
130  setupVoxelData();
131  m_voxelEdgeMin = minValue;
132  m_voxelEdgeMax = maxValue;
133  emit voxelEdgeMinChanged(m_voxelEdgeMin);
134  emit voxelEdgeMaxChanged(m_voxelEdgeMax);
135  emit nSampleStepsChanged(m_nSampleSteps);
136  emit orbitalCountChanged(m_orbitalDensities.n_elem);
137 }
int HartreeFock::nSampleSteps ( ) const
inline

Definition at line 28 of file hartreefock.h.

29  {
30  return m_nSampleSteps;
31  }
void HartreeFock::nSampleStepsChanged ( int  arg)
signal
int HartreeFock::orbital ( ) const
inline

Definition at line 58 of file hartreefock.h.

59  {
60  return m_orbital;
61  }
void HartreeFock::orbitalChanged ( int  arg)
signal
int HartreeFock::orbitalCount ( ) const
inline

Definition at line 63 of file hartreefock.h.

64  {
65  return m_orbitalDensities.n_elem;
66  }
void HartreeFock::orbitalCountChanged ( int  arg)
signal
const cube & HartreeFock::positions ( ) const

Definition at line 64 of file hartreefock.cpp.

65 {
66  return m_filePositions;
67 }
void HartreeFock::setCenter ( QVector3D  arg)
inlineslot

Definition at line 90 of file hartreefock.h.

91  {
92  if (m_center != arg) {
93  m_center = arg;
94  emit centerChanged(arg);
95  }
96  }
void HartreeFock::setContrast ( double  arg)
inlineslot

Definition at line 100 of file hartreefock.h.

101  {
102  if (m_contrast != arg) {
103  m_contrast = arg;
104  if(arg != 0) {
105  m_contrastInverse = 1.0 / arg;
106  } else {
107  m_contrastInverse = 1e9;
108  }
109 // setupVoxelData();
110  emit contrastChanged(arg);
111  }
112  }
void HartreeFock::setOrbital ( int  arg)
slot

Definition at line 178 of file hartreefock.cpp.

179 {
180  if (m_orbital != arg) {
181  m_orbital = arg;
182  setupVoxelData();
183  emit orbitalChanged(arg);
184  }
185 }
void HartreeFock::setupVoxelData ( )
protected

Definition at line 139 of file hartreefock.cpp.

139  {
140  if(m_orbitalDensities.n_elem < 1) {
141  return;
142  }
143  if(m_voxelData) {
144  delete[] m_voxelData;
145  }
146  uint nElements = m_orbitalDensities(0).n_rows * m_orbitalDensities(0).n_cols * m_orbitalDensities(0).n_slices;
147  m_voxelData = new GLuint[nElements];
148  cube *densityPointer = &m_totalDensity;
149  if(m_orbital != -1) {
150  densityPointer = &(m_orbitalDensities(m_orbital));
151  }
152  cube &density = *densityPointer;
153  uint rowCount = density.n_rows;
154  uint colCount = density.n_rows;
155  uint sliceCount = density.n_rows;
156 
157  for(uint i = 0; i < (rowCount); i++) {
158  for(uint j = 0; j < (colCount); j++) {
159  for(uint k = 0; k < (sliceCount); k++) {
160  int index = i
161  + j * rowCount
162  + k * colCount * rowCount;
163  double value = density(i,j,k);
164 // double value = pow(value / m_contrast, m_contrast);
165  value = fmin(1.0, value);
166  m_voxelData[index] = value * 2147483647;
167  }
168  }
169  }
170  emit dataChanged();
171 }
void HartreeFock::setVoxelEdgeMax ( double  arg)
inlineslot

Definition at line 74 of file hartreefock.h.

75  {
76  if (m_voxelEdgeMax != arg) {
77  m_voxelEdgeMax = arg;
78  emit voxelEdgeMaxChanged(arg);
79  }
80  }
void HartreeFock::setVoxelEdgeMin ( double  arg)
inlineslot

Definition at line 82 of file hartreefock.h.

83  {
84  if (m_voxelEdgeMin != arg) {
85  m_voxelEdgeMin = arg;
86  emit voxelEdgeMinChanged(arg);
87  }
88  }
GLuint * HartreeFock::voxelData ( ) const

Definition at line 173 of file hartreefock.cpp.

174 {
175  return m_voxelData;
176 }
uint HartreeFock::voxelDataDepth ( )

Definition at line 59 of file hartreefock.cpp.

60 {
61  return m_orbitalDensities(0).n_slices;
62 }
uint HartreeFock::voxelDataHeight ( )

Definition at line 54 of file hartreefock.cpp.

55 {
56  return m_orbitalDensities(0).n_cols;
57 }
uint HartreeFock::voxelDataWidth ( )

Definition at line 49 of file hartreefock.cpp.

50 {
51  return m_orbitalDensities(0).n_rows;
52 }
double HartreeFock::voxelEdgeMax ( ) const
inline

Definition at line 38 of file hartreefock.h.

39  {
40  return m_voxelEdgeMax;
41  }
void HartreeFock::voxelEdgeMaxChanged ( double  arg)
signal
double HartreeFock::voxelEdgeMin ( ) const
inline

Definition at line 43 of file hartreefock.h.

44  {
45  return m_voxelEdgeMin;
46  }
void HartreeFock::voxelEdgeMinChanged ( double  arg)
signal

Property Documentation

QVector3D HartreeFock::center
readwrite

Definition at line 19 of file hartreefock.h.

double HartreeFock::contrast
readwrite

Definition at line 22 of file hartreefock.h.

double HartreeFock::energy
read

Definition at line 18 of file hartreefock.h.

int HartreeFock::nSampleSteps
read

Definition at line 15 of file hartreefock.h.

int HartreeFock::orbital
readwrite

Definition at line 20 of file hartreefock.h.

int HartreeFock::orbitalCount
read

Definition at line 21 of file hartreefock.h.

double HartreeFock::voxelEdgeMax
readwrite

Definition at line 17 of file hartreefock.h.

double HartreeFock::voxelEdgeMin
readwrite

Definition at line 16 of file hartreefock.h.

The documentation for this class was generated from the following files:
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