InteractionsContainer getInteractions()
{
InteractionFactory interactions;
InteractionsContainer result;
Vector3 xhat(1.0, 0.0, 0.0);
result.insert(interactions.getExchange("J", -1.0, "sl0", "sl1", 0.4, 0.6));
result.insert(interactions.getAnisotropy("D", 0.1, xhat, "sl1"));
result.insert(interactions.getAnisotropy("D", 0.1, xhat, "sl0"));
return result;
}
int main()
{
Cell cell;
cell.setBasisVectors(1.0,10.0,10.0,90.0,90.0,90.0);
Sublattice spin0;
string name0 = "Spin0";
spin0.setName(name0);
spin0.setType("NONE");
spin0.setMoment(1.0,0.0,0.0);
cell.addSublattice(spin0);
cell.addAtom(name0,0.0,0.0,0.0);
Sublattice spin1;
string name1 = "Spin1";
spin1.setName(name1);
spin1.setType("NONE");
spin1.setMoment(1.0,M_PI,0.0);
cell.addSublattice(spin1);
cell.addAtom(name1,0.5,0.0,0.0);
SpinWaveBuilder builder(cell);
InteractionFactory interactions;
Vector3 xhat(1.0,0.0,0.0);
builder.addInteraction(interactions.getExchange("J",-1.0,name0,name1,0.4,0.6));
builder.addInteraction(interactions.getAnisotropy("D",0.1,xhat,name0));
builder.addInteraction(interactions.getAnisotropy("D",0.1,xhat,name1));
SpinWave SW = builder.createElement();
PointsAlongLine Line;
Line.setFirstPoint(0.0,0.0,0.0);
Line.setFinalPoint(0.0,0.0,3.0*2.0*M_PI);
Line.setNumberPoints(201);
ThreeVectors<double> kPoints = Line.getPoints();
Energies energies(0.2, 3.0, 201);
OneDimensionalFactory factory;
auto gauss = factory.getGaussian(0.15,1.0e-1);
unique_ptr<SpinWavePlot> res(new EnergyResolutionFunction(move(gauss), SW,energies));
unique_ptr<SpinWavePlot> cut(new IntegrateThetaPhi(move(res),1.0e-1));
TwoDimensionalCut twodimcut;
twodimcut.setFilename("AFMPowderAverage");
twodimcut.setPlotObject(move(cut));
twodimcut.setPoints(kPoints);
twodimcut.save();
return 0;
}
int main()
{
double gamma,eta,J,B;
gamma = -2.0;
eta = -2.0;
J = 1.0;
B = 8.0;
double theta = M_PI_2;
theta = acos(-B/(4.0*gamma));
cout << "Theta = " << theta << endl;
Cell cell;
cell.setBasisVectors(1.0,2.0,10.0,90.0,90.0,90.0);
Sublattice a1;
string name1 = "a1";
a1.setName(name1);
a1.setType("NONE");
a1.setMoment(1.0,theta,0.0);
cell.addSublattice(a1);
cell.addAtom(name1,0.0,0.0,0.0);
Sublattice b1;
string name2 = "b1";
b1.setName(name2);
b1.setType("NONE");
b1.setMoment(1.0,theta,M_PI);
cell.addSublattice(b1);
cell.addAtom(name2,0.0,0.5,0.0);
SpinWaveBuilder builder(cell);
InteractionFactory interactions;
builder.addInteraction(interactions.getExchange("J",J,name1,name1,0.9,1.1));
builder.addInteraction(interactions.getExchange("metaJ",-1.0*eta*J,name2,name2,0.9,1.1));
builder.addInteraction(interactions.getExchange("gammaJ",gamma*J,name1,name2,0.9,1.1));
Vector3 zhat(0.0,0.0,1.0);
builder.addInteraction(interactions.getMagneticField("B",B,zhat,name1));
builder.addInteraction(interactions.getMagneticField("B",B,zhat,name2));
SpinWave test = builder.createElement();
PointsAlongLine Line;
Line.setFirstPoint(0.0,1.0,0.0);
Line.setFinalPoint(0.0,2.0,0.0);
Line.setNumberPoints(11);
ThreeVectors<double> kPoints = Line.getPoints();
SpinWaveDispersion dispersion;
dispersion.setFilename("AFMChain.txt");
dispersion.setGenie(test);
dispersion.setPoints(kPoints);
dispersion.save();
/*double kx(0.0),ky(0.0);
double R2Kp = (eta-1.0)*(cos(kx)-1.0)+2.0*gamma*(-1.0+cos(ky));
double R2Km = (eta-1.0)*(cos(kx)-1.0)+2.0*gamma*(-1.0-cos(ky));
double term = (eta+1.0)*(cos(kx)-1.0);
cout << sqrt(R2Kp*R2Km) +term << " " << sqrt(R2Kp*R2Km) +term << endl;
cout << sqrt(R2Kp/R2Km) << " " << sqrt(R2Kp/R2Km) << endl;
kx = M_PI;
R2Kp = (eta-1.0)*(cos(kx)-1.0)+2.0*gamma*(-1.0+cos(ky));
R2Km = (eta-1.0)*(cos(kx)-1.0)+2.0*gamma*(-1.0-cos(ky));
term = (eta+1.0)*(cos(kx)-1.0);
cout << sqrt(R2Kp*R2Km) +term << " " << sqrt(R2Kp*R2Km) -term << endl;
cout << sqrt(R2Kp/R2Km) << " " << sqrt(R2Kp/R2Km) << endl;
kx = 2.0*M_PI;
R2Kp = (eta-1.0)*(cos(kx)-1.0)+2.0*gamma*(-1.0+cos(ky));
R2Km = (eta-1.0)*(cos(kx)-1.0)+2.0*gamma*(-1.0-cos(ky));
term = (eta+1.0)*(cos(kx)-1.0);
cout << sqrt(R2Kp*R2Km) +term << " " << sqrt(R2Kp*R2Km) +term << endl;
cout << sqrt(R2Kp/R2Km) << " " << sqrt(R2Kp/R2Km) << endl;
*/
return 0;
}
void Init::parseInteractionNode(const pugi::xml_node &node)
{
SpinWaveBuilder buildertemp(unit_cell);
builder = buildertemp;
InteractionFactory factory;
pugi::xml_node exchange = node.child("Exchange");
for (pugi::xml_node tool = exchange.child("group"); tool; tool = tool.next_sibling("group"))
{
cout << "Exchange: " << endl;
string name = tool.child_value("name");
algorithm::trim(name); // get rid of surrounding whitespace
double value,min,max;
value = stringToDouble(tool.child_value("value"));
min = stringToDouble(tool.child_value("mindist"));
max = stringToDouble(tool.child_value("maxdist"));
pugi::xml_node pairs = tool.child("pairs");
for (pugi::xml_node pair = pairs.child("pair"); pair; pair = pair.next_sibling("pair"))
{
string atom1 = pair.child_value("name1");
string atom2 = pair.child_value("name2");
cout << name << " " << value <<" " << atom1 << " " << atom2 << " " << min << " " << " " << max << endl;
builder.addInteraction(factory.getExchange(name,value,atom1,atom2,min,max));
}
}
pugi::xml_node DzyaloshinskyMoriya = node.child("DzyaloshinskyMoriya");
for (pugi::xml_node tool = DzyaloshinskyMoriya.child("group"); tool; tool = tool.next_sibling("group"))
{
cout << "Dzyaloshinsky-Moriya: " << endl;
string name = tool.child_value("name");
algorithm::trim(name); // get rid of surrounding whitespace
double value,min,max;
value = stringToDouble(tool.child_value("value"));
min = stringToDouble(tool.child_value("min"));
max = stringToDouble(tool.child_value("max"));
double x,y,z;
x = stringToDouble(tool.child("direction").child_value("x"));
y = stringToDouble(tool.child("direction").child_value("y"));
z = stringToDouble(tool.child("direction").child_value("z"));
cout << x << '\t' << y << '\t' << z << endl;
Vector3 direction(x,y,z);
pugi::xml_node pairs = tool.child("pairs");
for (pugi::xml_node pair = pairs.child("pair"); pair; pair = pair.next_sibling("pair"))
{
string atom1 = pair.child_value("name1");
string atom2 = pair.child_value("name2");
cout << name << " " << value <<" " << atom1 << " " << atom2 << " " << min << " " << " " << max << endl;
builder.addInteraction( factory.getDzyaloshinskiiMoriya(name,value,direction,atom1,atom2,min,max) );
}
}
pugi::xml_node anisotropy = node.child("Anisotropy");
for (pugi::xml_node tool = anisotropy.child("group"); tool; tool = tool.next_sibling("group"))
{
cout << "Anisotropy: " << endl;
string identifier = tool.child_value("name");
algorithm::trim(identifier); // get rid of surrounding whitespace
double value,x,y,z;
value = stringToDouble(tool.child_value("value"));
x = stringToDouble(tool.child("direction").child_value("x"));
y = stringToDouble(tool.child("direction").child_value("y"));
z = stringToDouble(tool.child("direction").child_value("z"));
cout << x << '\t' << y << '\t' << z << endl;
pugi::xml_node sublattices = tool.child("sublattices");
for (pugi::xml_node name = sublattices.child("name"); name; name = name.next_sibling("name"))
{
string atom1 = name.child_value();
Vector3 direction(x,y,z);
cout << "direction= " << direction.transpose() << endl;
builder.addInteraction(factory.getAnisotropy(identifier,value,direction,atom1));
}
}
}
int main()
{
std::array<double,4> BValues{{0.0,4.0,8.0,10.0}};
for (auto B:BValues)
{
double gamma,eta,J;
gamma = -2.0;
eta = -2.0;
J = 1.0;
double theta = M_PI_2;
theta = acos(-B/(4.0*gamma));
if (theta != theta) //check for nan
theta = 0.0;
cout << "Theta = " << theta << endl;
Cell cell;
cell.setBasisVectors(1.0,2.0,10.0,90.0,90.0,90.0);
Sublattice a1;
string name1 = "a1";
a1.setName(name1);
a1.setType("NONE");
a1.setMoment(1.0,theta,0.0);
cell.addSublattice(a1);
cell.addAtom(name1,0.0,0.0,0.0);
Sublattice b1;
string name2 = "b1";
b1.setName(name2);
b1.setType("NONE");
b1.setMoment(1.0,theta,M_PI);
cell.addSublattice(b1);
cell.addAtom(name2,0.0,0.5,0.0);
SpinWaveBuilder builder(cell);
InteractionFactory interactions;
builder.addInteraction(interactions.getExchange("J",J,name1,name1,0.9,1.1));
builder.addInteraction(interactions.getExchange("metaJ",-1.0*eta*J,name2,name2,0.9,1.1));
builder.addInteraction(interactions.getExchange("gammaJ",gamma*J,name1,name2,0.9,1.1));
Vector3 zhat(0.0,0.0,1.0);
builder.addInteraction(interactions.getMagneticField("B",B,zhat,name1));
builder.addInteraction(interactions.getMagneticField("B",B,zhat,name2));
SpinWave test = builder.createElement();
PointsAlongLine Line;
Line.setFirstPoint(0.5,0.0,0.0);
Line.setFinalPoint(0.0,0.0,0.0);
Line.setNumberPoints(101);
ThreeVectors<double> kPoints = Line.getPoints();
Line.setFirstPoint(0.0,0.0,0.0);
Line.setFinalPoint(0.0,1.0,0.0);
Line.setNumberPoints(101);
ThreeVectors<double> kPoints2 = Line.getPoints();
SpinWaveDispersion dispersion;
dispersion.setFilename("SC2Chain_"+std::to_string(static_cast<int>(B))+".txt");
dispersion.setGenie(test);
dispersion.setPoints(kPoints);
dispersion.setPoints(kPoints2);
dispersion.save();
}
return 0;
}
SpinWaveGenie::SpinWave createModel()
{
// Cell object stores the basis vectors and Sublattice objects
Cell cell;
// set a,b,c,alpha,beta,gamma in units of Angstroms, Degrees
cell.setBasisVectors(5.4,5.4,7.63675323681,90.0,90.0,90.0);
// parameters used for calculating angles
double delta = 0.00516;
double phi = 0.0032;
Sublattice Fe1;
//each Sublattice contains:
// a unique name,
std::string name1 = "Fe1";
Fe1.setName(name1);
// type (used to calculate the magnetic form factor)
Fe1.setType("FE3");
// magnetic moment (magnitude,theta (radians), phi (radians))
Fe1.setMoment(2.5,M_PI/2.0-delta,M_PI+phi);
//add sublattice to Cell cell.
cell.addSublattice(Fe1);
// add atom to sublattice name1 at position (0,0.5,0) in reduced lattice units.
cell.addAtom(name1,0.0,0.5,0.0);
//repeat for Sublattice Fe2,Fe3 and Fe4
Sublattice Fe2;
std::string name2 = "Fe2";
Fe2.setName(name2);
Fe2.setType("FE3");
Fe2.setMoment(2.5,M_PI/2.0-delta,phi);
cell.addSublattice(Fe2);
cell.addAtom(name2,0.0,0.5,0.5);
Sublattice Fe3;
std::string name3 = "Fe3";
Fe3.setName(name3);
Fe3.setType("FE3");
Fe3.setMoment(2.5,M_PI/2.0-delta,M_PI-phi);
cell.addSublattice(Fe3);
cell.addAtom(name3,0.5,0.0,0.5);
Sublattice Fe4;
std::string name4 = "Fe4";
Fe4.setName(name4);
Fe4.setType("FE3");
Fe4.setMoment(2.5,M_PI/2.0-delta,2.0*M_PI-phi);
cell.addSublattice(Fe4);
cell.addAtom(name4,0.5,0.0,0.0);
// add Cell cell to the builder
SpinWaveBuilder builder(cell);
// Factory for defining interactions.
InteractionFactory interactions;
Vector3 xhat(1.0,0.0,0.0);
// get anisotropy interaction named "Ka" with value "-0.0055" in the "xhat" direction on sublattice name1.
// pass this interaction to the builder.
// repeat for interactions name2,name3,name4
builder.addInteraction(interactions.getAnisotropy("Ka",-0.0055,xhat,name1));
builder.addInteraction(interactions.getAnisotropy("Ka",-0.0055,xhat,name2));
builder.addInteraction(interactions.getAnisotropy("Ka",-0.0055,xhat,name3));
builder.addInteraction(interactions.getAnisotropy("Ka",-0.0055,xhat,name4));
Vector3 zhat(0.0,0.0,1.0);
// get anisotropy interaction named "Kc" with value "-0.00305" in the "zhat" direction on sublattice name1.
// pass this interaction to the builder.
// repeat for interactions name2,name3,name4
builder.addInteraction(interactions.getAnisotropy("Kc",-0.00305,zhat,name1));
builder.addInteraction(interactions.getAnisotropy("Kc",-0.00305,zhat,name2));
builder.addInteraction(interactions.getAnisotropy("Kc",-0.00305,zhat,name3));
builder.addInteraction(interactions.getAnisotropy("Kc",-0.00305,zhat,name4));
// get exchange interaction named "J1" with value "-4.77" between sublattices name1 and name2.
// limit atoms to those between 3.8 and 4.3 angstroms.
// pass this interaction to the builder.
// repeat for interactions between name1 and name4, name2 and name3, name3 and name4.
builder.addInteraction(interactions.getExchange("J1",-4.77,name1,name2,3.8,4.3));
builder.addInteraction(interactions.getExchange("J1",-4.77,name1,name4,3.8,4.3));
builder.addInteraction(interactions.getExchange("J1",-4.77,name3,name2,3.8,4.3));
builder.addInteraction(interactions.getExchange("J1",-4.77,name3,name4,3.8,4.3));
// get exchange interaction named "J2" with value "-0.21" between sublattices name1 and name1.
// limit atoms to those between 5.3 and 5.5 angstroms.
// pass this interaction to the builder.
// repeat for interactions between other pairs.
builder.addInteraction(interactions.getExchange("J2",-0.21,name1,name1,5.3,5.5));
builder.addInteraction(interactions.getExchange("J2",-0.21,name2,name2,5.3,5.5));
builder.addInteraction(interactions.getExchange("J2",-0.21,name3,name3,5.3,5.5));
builder.addInteraction(interactions.getExchange("J2",-0.21,name4,name4,5.3,5.5));
builder.addInteraction(interactions.getExchange("J2",-0.21,name1,name3,5.3,5.5));
builder.addInteraction(interactions.getExchange("J2",-0.21,name2,name4,5.3,5.5));
Vector3 yhat(0.0,1.0,0.0);
// get Dzyaloshinskii-Moriya interaction named "D1" with value "-0.074" in the yhat direction between sublattices name4 and name1.
// limit atoms to those between 3.8 and 4.3 angstroms.
// pass this interaction to the builder.
// repeat for interactions between other pairs.
builder.addInteraction(interactions.getDzyaloshinskiiMoriya("D1",-0.074,yhat,name4,name1,3.8,4.3));
builder.addInteraction(interactions.getDzyaloshinskiiMoriya("D1",-0.074,yhat,name2,name3,3.8,4.3));
// get Dzyaloshinskii-Moriya interaction named "D2" with value "-0.028" in the zhat direction between sublattices name4 and name1.
// limit atoms to those between 3.8 and 4.3 angstroms.
// pass this interaction to the builder.
// repeat for interactions between other pairs.
builder.addInteraction(interactions.getDzyaloshinskiiMoriya("D2",-0.028,zhat,name4,name1,3.8,4.3));
builder.addInteraction(interactions.getDzyaloshinskiiMoriya("D2",-0.028,zhat,name3,name2,3.8,4.3));
//return SpinWave object containing the cell, sublattices and interactions.
return builder.createElement();
}
