void ExcitedStates::initMoPlot()
{
m_moPlot = new CustomPlot();
m_moPlot->setInteractions(QCP::iRangeDrag | QCP::iRangeZoom | QCP::iSelectPlottables);
m_moPlot->axisRect()->setRangeDrag(Qt::Vertical);
m_moPlot->axisRect()->setRangeZoom(Qt::Vertical);
m_moPlot->xAxis->setSelectableParts(QCPAxis::spNone);
QFrame* frame(m_configurator.moFrame);
QVBoxLayout* layout(new QVBoxLayout());
frame->setLayout(layout);
layout->addWidget(m_moPlot);
m_moPlot->yAxis->setLabel("Energy/Hartree");
QSharedPointer<QCPAxisTickerText> textTicker(new QCPAxisTickerText);
m_moPlot->xAxis->setTicker(textTicker);
m_moPlot->xAxis->setRange(0,3.25);
textTicker->addTick(0.75, "Alpha");
textTicker->addTick(2.5, "Beta");
Data::OrbitalSymmetries const& orbitals(m_excitedStates.stateData().orbitalSymmetries());
unsigned nOrbs(orbitals.nOrbitals());
unsigned nAlpha(orbitals.nAlpha());
unsigned nBeta(orbitals.nBeta());
QVector<double> xAlpha(nOrbs), yAlpha(nOrbs), xBeta(nOrbs), yBeta(nOrbs);
QVector<double> a(1), b(1), y(1);
QCPGraph* graph(0);
Data::Spin spin(Data::Alpha);
unsigned nElectrons(nAlpha);
unsigned i(0), g(0);
while (i < nOrbs) {
y[0] = orbitals.energy(spin, i);
g = 1; // degeneracy
while (i+g < nOrbs &&
std::abs(y[0]-orbitals.energy(spin, i+g)) < 0.001) { ++g; }
for (unsigned k = i; k < i+g; ++k) {
a[0] = 0.75 - 0.25*(g-1) + (k-i)*0.50;
graph = m_moPlot->addGraph();
graph->setData(a, y);
graph->setName(QString::number(k));
graph->selectionDecorator()->setPen(m_selectedPen);
graph->setScatterStyle(k < nElectrons ? QCPScatterStyle::ssOccupied
: QCPScatterStyle::ssVirtual);
connect(graph, SIGNAL(selectionChanged(bool)), this, SLOT(moSelectionChanged(bool)));
}
i += g;
}
i = 0;
spin = Data::Beta;
nElectrons = nBeta;
while (i < nOrbs) {
y[0] = orbitals.energy(spin, i);
g = 1; // degeneracy
while (i+g < nOrbs &&
std::abs(y[0]-orbitals.energy(spin, i+g)) < 0.001) { ++g; }
for (unsigned k = i; k < i+g; ++k) {
a[0] = 2.50 - 0.25*(g-1) + (k-i)*0.50;
graph = m_moPlot->addGraph();
graph->setData(a, y);
graph->setName(QString::number(k+nOrbs));
graph->selectionDecorator()->setPen(m_selectedPen);
graph->setScatterStyle(k < nElectrons ? QCPScatterStyle::ssOccupied
: QCPScatterStyle::ssVirtual);
connect(graph, SIGNAL(selectionChanged(bool)), this, SLOT(moSelectionChanged(bool)));
}
i += g;
}
// Set the scale to show 5 occupied and virtual orbitals to start with
int nShow(5);
// Use the beta energies if there are more of them
if (nBeta > nAlpha) {
spin = Data::Beta;
nElectrons = nBeta;
}else {
spin = Data::Alpha;
nElectrons = nAlpha;
}
unsigned index(std::max(0, (int)nElectrons-nShow));
double yMin(orbitals.energy(spin, index));
index = std::min((int)nElectrons+nShow, (int)nOrbs);
double yMax(orbitals.energy(spin, index));
// enlarge the range by 5% for asthetics
double dy(0.05*std::abs(yMax-yMin));
m_moPlot->yAxis->setRange(yMin-dy,yMax+dy);
}
void ExcitedStates::initMoPlot()
{
m_moPlot = new QCustomPlot();
m_moPlot->setInteractions(QCP::iRangeDrag | QCP::iRangeZoom | QCP::iSelectPlottables);
m_moPlot->axisRect()->setRangeDrag(m_moPlot->yAxis->orientation());
m_moPlot->axisRect()->setRangeZoom(m_moPlot->yAxis->orientation());
m_moPlot->xAxis->setSelectableParts(QCPAxis::spNone);
QFrame* frame(m_configurator.moFrame);
QVBoxLayout* layout(new QVBoxLayout());
frame->setLayout(layout);
layout->addWidget(m_moPlot);
//layout->addWidget(new QLabel("This is a test"));
//layout->setStretch(0,1);
//layout->setStretch(1,0);
QVector<double> ticks;
QVector<QString> labels;
ticks << 0.75 << 2.50;
labels << "Alpha" << "Beta";
m_moPlot->xAxis->setAutoTicks(false);
m_moPlot->xAxis->setAutoTickLabels(false);
m_moPlot->xAxis->setTickVector(ticks);
m_moPlot->xAxis->setTickVectorLabels(labels);
m_moPlot->xAxis->setSubTickCount(0);
m_moPlot->xAxis->setRange(0,3.25);
Data::OrbitalSymmetries const& orbitals(m_excitedStates.data().orbitalSymmetries());
unsigned nOrbs(orbitals.nOrbitals());
unsigned nAlpha(orbitals.nAlpha());
unsigned nBeta(orbitals.nBeta());
QVector<double> xAlpha(nOrbs), yAlpha(nOrbs), xBeta(nOrbs), yBeta(nOrbs);
QVector<double> a(1), b(1), y(1);
QCPGraph* graph(0);
unsigned i(0), g(0);
Data::Spin spin(Data::Alpha);
while (i < nOrbs) {
y[0] = orbitals.energy(spin, i);
g = 1; // degeneracy
while (i+g < nOrbs &&
std::abs(y[0]-orbitals.energy(spin, i+g)) < 0.001) { ++g; }
for (unsigned k = i; k < i+g; ++k) {
a[0] = 0.75 - 0.25*(g-1) + (k-i)*0.50;
graph = m_moPlot->addGraph();
graph->setData(a, y);
graph->setName(QString::number(k));
graph->setScatterStyle(k<nAlpha ? QCPScatterStyle::ssOccupied
: QCPScatterStyle::ssVirtual);
connect(graph, SIGNAL(selectionChanged(bool)), this, SLOT(moSelectionChanged(bool)));
}
i += g;
}
i = 0;
spin = Data::Beta;
while (i < nOrbs) {
y[0] = orbitals.energy(spin, i);
g = 1; // degeneracy
while (i+g < nOrbs &&
std::abs(y[0]-orbitals.energy(spin, i+g)) < 0.001) { ++g; }
for (unsigned k = i; k < i+g; ++k) {
a[0] = 2.50 - 0.25*(g-1) + (k-i)*0.50;
graph = m_moPlot->addGraph();
graph->setData(a, y);
graph->setName(QString::number(k+nOrbs));
graph->setScatterStyle(k<nBeta ? QCPScatterStyle::ssOccupied
: QCPScatterStyle::ssVirtual);
connect(graph, SIGNAL(selectionChanged(bool)), this, SLOT(moSelectionChanged(bool)));
}
i += g;
}
m_moPlot->yAxis->setLabel("Energy/Hartree");
m_moPlot->yAxis->setNumberPrecision(3);
// Set the scale
double yMin(-1.0), yMax(0.5);
// Show 5 occupied and virtual orbitals to start with
unsigned index, nShow(5);
if (nBeta > nAlpha) {
// Use the beta energies instead
index = nBeta < nShow ? 0 : nBeta-nShow;
yMin = orbitals.energy(Data::Beta, index);
index = nOrbs > nBeta+nShow ? nBeta+nShow : nOrbs;
yMax = orbitals.energy(Data::Beta, index);
}else {
index = nAlpha < nShow ? 0 : nAlpha-nShow;
yMin = orbitals.energy(Data::Alpha, index);
index = nOrbs > nAlpha+nShow ? nAlpha+nShow : nOrbs;
yMax = orbitals.energy(Data::Alpha, index);
}
yMax = std::min(yMax, 0.5*std::abs(yMin));
m_moPlot->yAxis->setRange(1.05*yMin,1.05*yMax);
// add the orbital label
m_label = new QCPItemText(m_moPlot);
m_moPlot->addItem(m_label);
m_label->position->setType(QCPItemPosition::ptViewportRatio);
m_label->setPositionAlignment(Qt::AlignTop|Qt::AlignRight);
m_label->position->setCoords(0, 0);
m_label->setText("Orbital");
m_label->setFont(QFont(font().family(), 10));
}
