Harmonic oscillator

This example solves the Harmonic oscillator numerically on a basis of plane waves.

Harmonic_oscillator.Quanty

-- solves the Harmonic oscillator H = -1/2 (d^2/dx^2) + 1/2 x^2
-- on a basis of complex plane waves
-- the plane wave basis assumes a periodicity, this length is:
a = 20
-- maximum k (ikmax * 2 * pi/a)
ikmax = 60
-- each plane wave is a basis "spin-orbital" k runs from -kmax to kmax, including 0, i.e. the number of basis "spin-orbitals" is:
NF = 2 * ikmax + 1
-- integration steps
dxint = 0.0001
 
-- we first define a set of functions that are used to create the operators using integrals over the wave-functions
 
-- the basis functions (plane waves) are:
function Psi(x, i)
  k = 2 * pi * i / a
  return (math.cos(k*x) + I * math.sin(k*x)) / math.sqrt(a)
end
 
-- evaluate <psi_i | -1/2 (d^2/dx^2) | psi_j>
function IntegrateKineticEnergy(i,j)
  kj = 2 * pi * j / a
  sum = 0
  for x=-a/2, a/2, dxint do
    sum = sum - Conjugate(Psi(x,i)) * (kj*kj/2) * Psi(x,j) * dxint
  end
  return sum
end
 
-- the previous integral has an analytical solution
function IntegrateKineticEnergyAna(i,j)
  if i==j then
    return 2*(j*pi/a)^2
  else
    return 0
  end
end
 
-- evaluate <psi_i | 1/2 x^2 | psi_j>
function IntegratePotentialEnergy(i,j)
  kj = 2 * pi * j / a
  sum = 0
  for x=-a/2, a/2, dxint do
    sum = sum + Conjugate(Psi(x,i)) * (x*x/2) * Psi(x,j) * dxint
  end
  return sum
end
 
-- the previous integral has an analytical solution
function IntegratePotentialEnergyAna(i,j)
  if i==j then
    return (a^2)/24
  else
    return a^2 * (2*(i-j) * pi * math.cos((i-j)*pi) + (-2+(i-j)^2*pi^2) * math.sin((i-j)*pi)) / (8 * (i-j)^3 * pi^3)
  end
end
 
-- create the Hamiltonian
H = 0*NewOperator("CrAn",NF,0,0)
for i=-ikmax, ikmax do
  for j=-ikmax, ikmax do
    H = H + (IntegrateKineticEnergyAna(i,j) + IntegratePotentialEnergyAna(i,j)) * NewOperator("CrAn", NF, i+ikmax, j+ikmax)
  end
end
 
-- create the operator to measure the kinetic energy
Hkin = 0*NewOperator("CrAn",NF,0,0)
for i=-ikmax, ikmax do
  for j=-ikmax, ikmax do
    Hkin = Hkin + IntegrateKineticEnergyAna(i,j) * NewOperator("CrAn", NF, i+ikmax, j+ikmax)
  end
end
 
-- create the operator to measure the potential energy
Hpot = 0*NewOperator("CrAn",NF,0,0)
for i=-ikmax, ikmax do
  for j=-ikmax, ikmax do
    Hpot = Hpot + IntegratePotentialEnergyAna(i,j) * NewOperator("CrAn", NF, i+ikmax, j+ikmax)
  end
end
 
-- The operators "do not know" how many electrons there are in the system.
-- We can restrict the solutions to only find states with one electron
-- For this we create a string with 1's and 0's that tells the code which basis orbitals to include for this specific restriction (useful if one has core states)
-- and in restrictions we set the minimum and maximum occupation of these basis orbitals (min=1 and max=1 in our case)
restrictionstring = ""
for i=1, NF do
  restrictionstring = restrictionstring .. "1"
end
StartRestrictions = {NF, 0, {restrictionstring,1,1}}
 
 
-- we now can create the lowest Npsi eigenstates:
Npsi=10
psiList = Eigensystem(H, StartRestrictions, Npsi)
-- note that for small systems Eigensystem creates a dense matrix and uses dense methods. 
-- The boarder between smal and big can be set, if you want to test the Lanczos algorithm as well
-- psiList = Eigensystem(H, StartRestrictions, Npsi,{{"DenseBoarder",5}})
 
-- create output that lists the energy, kinetic energy and potential energy of the states found
oppList={H,Hkin,Hpot}
 
print(" <E>            <Ekin>         <Epot>")
for key,psi in pairs(psiList) do
  expvalue = psi * oppList * psi
  for k,v in pairs(expvalue) do
    io.write(string.format("%14.7E ",v))
  end;
  io.write("\n")
end

The output is:

Harmonic_oscillator.out

Start of BlockGroundState. Converge 10 states to an energy with relative variance smaller than  1.490116119384766E-06
 
Start of BlockOperatorPsiSerialRestricted
Outer loop   1, Number of Determinants:       121       121 last variance  2.926817131871151E+03
Start of BlockOperatorPsiSerialRestricted
Start of BlockGroundState. Converge 10 states to an energy with relative variance smaller than  1.490116119384766E-06
 
Start of BlockOperatorPsiSerial
 <E>            <Ekin>         <Epot>
 5.0000000E-01  2.5000000E-01  2.5000000E-01 
 1.5000000E+00  7.5000000E-01  7.5000000E-01 
 2.5000000E+00  1.2500000E+00  1.2500000E+00 
 3.5000000E+00  1.7500000E+00  1.7500000E+00 
 4.5000000E+00  2.2500000E+00  2.2500000E+00 
 5.5000000E+00  2.7500000E+00  2.7500000E+00 
 6.5000000E+00  3.2500000E+00  3.2500000E+00 
 7.5000000E+00  3.7500000E+00  3.7500000E+00 
 8.5000000E+00  4.2500000E+00  4.2500000E+00 
 9.5000000E+00  4.7500000E+00  4.7500000E+00