FEFF Source Tree
From FEFF
Contents |
ATOM
This directory contains various routines for single configuration atomic calculations described in Ankudinov, Zabinsky, Rehr, Comp. Phys. Comm. 98, pp.359-364 (1996).
COMMON
This directory contains routines that are used by several modules.
DEBYE
This directory contains various routines to calculate Debye-Waller factors.
EXCH
This directory contains various routines to calculate self-energy and exchange-correlation potentials.
FF2X
This directory contains various routines to calculate various x-ray spectra.
FMS
This directory contains various routines for Full Multiple Scattering calculations.
FOVRG
This directory contains various routines to solve Dirac equations.
GENFMT
This directory contains routines for generalized F matrix calculations, as described in Rehr-Albers paper.
HEADERS
LDOS
This directory contains various routines to calculate Density of States.
MATH
This directory contains various mathematical routines for linear algebra, interpolation, integration, 3j symbols, Wigner rotation matrices, Bessel functions, etc..
PAR
This directory contains routines for MPI parallel processing. parallel.f - routines for MPI parallel processing sequential.f - dummy routines for sequential calculations
PATH
This directory contains various routines to filter important paths in path expansion.
POT
This directory contains various routines to calculate self-consistent potentials.
RDINP
This directory contains various routines to read feff.inp file and sort the data.
TDLDA
this temprorary doc describes the TDLDA calculations.
XSPH
This directory contains various routines to calculate cross-section and scattering phase shifts.
