hamletwanttocode / pwsolver

Plane wave schrodinger equation solver

PWsolve

Schrodinger equation solver using plane wave method, currently support 2D system, will be extended to include 1D and 3D cases.

To do

• write test cases and enable pytest
• support 1D system

Changelog

0.0.3 - 2019.09.18

• lattice.py: use __slots__ in definition of Lattice class to speed up the initiation process

0.0.2 - 2019.09.17

• solver.py:
  • hamilton: replace full numpy array with scipy.sparse matrix
  • solve: replace the np.linalg.eigh by scipy.sparse.linalg.eigsh

0.0.1 - 2019.08.31

• lattice.py: create 2D Bravais lattice with given primitive cell, parameters include primitive_cell, n_kpoints (used to build up Brillouine zone), n_basis (used to build up reciprocal space grids for FFT).
• solver.py:
  • hamilton: function to build Hamiltonian matrix, acceptes V_KxKy (potential in reciprocal space), k (Brillouine zone vector), fourier_grids (reciprocal space grids).
  • solve: diagonalize the Hamiltonian matrix to compute electron density in reciprocal space and kinetic energy (per cell).