Tutorial slides (PDF) - Clemson University
Tutorial slides (PDF) - Clemson University
Tutorial slides (PDF) - Clemson University
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GPAW code structure<br />
Not simply a Python wrapper on legacy Fortran/C code<br />
Python for coding the high-level algorithm, lots of OO<br />
C for coding numerical intense operations, built on NumPy<br />
Use BLAS and LAPACK whenever possible<br />
Here is some pseudo code for iterative eigensolver:<br />
for i in xrange(max SCF):<br />
for n in xrange(number of bands):<br />
R_ng = apply(H_gg,Psi_ng) % Compute residuals<br />
rk(1.0, R_ng, 0.0, H_mn) % construct Hamiltonian<br />
KS-DFT algorithms are well-known and computationally<br />
intensive parts are known a priori.
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