public bool Equals(HoppingPairList a)
{
if (a.Count != Count)
{
Console.WriteLine("Failed count test.");
return(false);
}
foreach (var pair in this)
{
HoppingPair other = a.Find(pair.Left, pair.Right);
if (other == null)
{
Console.WriteLine("Failed to find match.");
return(false);
}
if (pair.Equals(other) == false)
{
return(false);
}
}
return(true);
}
public HoppingPairList Clone()
{
HoppingPairList hops = new HoppingPairList();
hops.AddRange(this.Select(x => x.Clone()));
return(hops);
}
void ApplySymmetries()
{
List <Matrix> validSyms = new List <Matrix>();
Matrix reduce = new Matrix(3, 3);
reduce.SetRows(tb.lattice.G1, tb.lattice.G2, tb.lattice.G3);
int symIndex = 0;
using (StreamWriter s = new StreamWriter("syms"))
{
foreach (var sym in GetPossibleSymmetries())
{
symIndex++;
s.WriteLine();
s.WriteLine("Applying symmetry " + symIndex.ToString() + ":");
s.WriteLine(sym);
Matrix lat = new Matrix(3, 3);
lat.SetColumns(sym * tb.lattice.A1, sym * tb.lattice.A2, sym * tb.lattice.A3);
lat = reduce * lat;
s.WriteLine("Lattice vector test...");
if (CheckLatticeSymmetry(lat) == false)
{
goto fail;
}
Dictionary <int, int> sitemap = new Dictionary <int, int>();
s.WriteLine("Generating site map...");
for (int i = 0; i < tb.sites.Count; i++)
{
var site = tb.sites[i];
Vector3 loc = sym * site.Location;
int index = tb.Orbitals.FindIndex(tb.lattice, loc);
if (index == -1)
{
s.WriteLine("Failed to map site " + i.ToString());
goto fail;
}
sitemap[i] = index;
s.WriteLine(" " + i.ToString() + " => " + index.ToString());
}
HoppingPairList newHops = new HoppingPairList();
// rotate hoppings
for (int i = 0; i < tb.hoppings.Count; i++)
{
var pair = tb.hoppings[i];
int newleft = sitemap[pair.Left];
int newright = sitemap[pair.Right];
HoppingPair newPair = new HoppingPair(newleft, newright);
newHops.Add(newPair);
foreach (var hop in pair.Hoppings)
{
HoppingValue v = new HoppingValue();
v.Value = hop.Value;
v.R = sym * hop.R;
newPair.Hoppings.Add(v);
}
}
s.WriteLine("Performing hopping test...");
if (newHops.Equals(tb.hoppings) == false)
{
goto fail;
}
s.WriteLine("Success.");
validSyms.Add(sym);
continue;
fail:
s.WriteLine("Failed.");
}
// now apply symmetries to reduce k-points in kmesh
int initialKptCount = tb.kmesh.Kpts.Count;
System.Diagnostics.Stopwatch watch = new System.Diagnostics.Stopwatch();
watch.Start();
foreach (var sym in validSyms)
{
for (int i = 0; i < tb.kmesh.Kpts.Count; i++)
{
KPoint kpt = tb.kmesh.Kpts[i];
Vector3 trans = kpt.Value;
/*
* for (int j = 0; j < 3; j++)
* {
* trans = sym * trans;
*
* int index = kmesh.IndexOf(trans, i+1);
*
* if (index == -1)
* continue;
*
* kmesh.Kpts.RemoveAt(index);
* kpt.Weight ++;
*
* }
*/
}
}
watch.Stop();
string fmt = string.Format("{0} total kpts, {1} irreducible kpts. Applying symmetries took {2} seconds.",
initialKptCount, tb.kmesh.Kpts.Count, watch.ElapsedMilliseconds / 1000);
Output.WriteLine(fmt);
s.WriteLine(fmt);
}
}
