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PIMC Feature List

Local Permutation Cycle

Update Constant Singleton to use Associative Containers

Goal: Clean up and re-factor the constants() singleton to use a map taking the parameter name. This is more consistent with the latest version of the code and should simplify extensions.

Concerns

  • map lookups are O(log(n)) should we be concerned by this?
  • would extra freedom of insertion into map lead to bugs?

DONE: Local Superfluid Density Estimators

Local Winding Number Estimator

Local Area Estimator

  • Details provided in E. W. Draeger and D. M. Ceperley, Phys. Rev. Lett. 90, 065301 (2003).

MOSTLY DONE: Re-Factoring of Communicator

Goal: Creation of a new class which contains all functionality needed for a input/ouptut file. Communicator could then just contain a map of filenames to file objects

Requirements

  • Data
  • File pointer
  • File label (string)
  • State (open/close)
  • Methods
  • open/close
  • reset

Reset

Reset is used for those files that are not continually kept open but that we wish to write over. To be safe, we should write to a new temporary file, then rename after successful completion.

Possible Issues

  • fixed file functionality has not been fully tested

DONE: Generic Density Tensor Functionality

Outline

We want a generic way to map a d-vec particle position to a bin in a 1d array that is independent of dimension or container type

Define:

  • Discretization in each dimension: dx,dy,dz
  • Should we use a fixed number of bins?

Prism

  • 1d:

    index = (r[0] + 0.5*side[0])/dr[0] size = L/dr

  • 2d:

    i[0] = (r[0] + 0.5side[0])/dr[0] i[1] = (r[1] + 0.5side[1])/dr[1] size = (Lx/dx)*(Ly/dy) index = i[0]*N[1] + i[1]

  • 3d:

    i[0] = (r[0] + 0.5side[0])/dr[0] i[1] = (r[1] + 0.5side[1])/dr[1] i[2] = (r[2] + 0.5*side[2])/dr[2] size = N[0]*N[1]*N[2]

    index = i[0]*N[1]*N[2] + i[1]*N[2] + i[2]

    dV = dxdydz

Cylinder:

3d: We will use cylindrical polar coordinates (r,theta,z)

N[0] = R/dr
N[1] = 2.0*pi/dtheta
N[2] = side[2]/dz

i[0] = (r[0]*r[0] + r[1]*r[1])/dr
theta = atan2(r[1],r[0])
if theta < 0: theta += 2.0*pi
i[1] = theta/dtheta
i[2] = (r[2] + 0.5*side[2])/dr[2]

index = i[0]*N[1]*N[2] + i[1]*N[2] + i[2]

dV(r) = r*dr*dtheta*dz