Last Modified 25 April 2002
SCTB:
generic_eval/ List of Files
A list of files with links to the routines in each one is available here.
A of routines with links to every calling and called routine is available here.
In generic_eval/
build : script to build libraries
Makefile.main : Main Makefile
Makefile.sys.* : System (architecture
and compiler and libraries) dependent stuff for Makefile
io.H : Interface blocks for I/O
routines in io.f
io.f : Routines to read in and print
out atomic configurations, including positions,
and perhaps velocities or forces.
main.eval_energy.f : main program
for evaluating energies of a series of atomic configurations
main.eval_forces.f : main program
for evaluating atomic forces of a series of atomic configurations
main.eval_second_derivs.f : main program
for evaluating energy second derivatives (from finite
differences of forces) of a series of atomic configurations
main.eval_virial.f : main program
for evaluating virials of a series of atomic configurations
main.test_forces.f : main program
for testing the atomic forces of an atomic configuration by
comparing the analytical calculation with finite difference
calculations.
main.test_virial.f : main program
for testing the virial of an atomic configuration by
comparing the analytical calculation with finite difference
calculations.
parallel_generic_eval_mod.F : module
PARALLEL_GENERIC_EVAL_MOD with routines for parallel operation.
targets.H : interface blocks for routines
to read "target.data" files.
targets.f : routines
for reading "target.data" that specify atoms that have
interactions only with some specific other atoms,
or don't interact with a particular other atom.
timing.H : definitions for doing timing calls
timing.c : C code for computing timing information,
with wrappers needed for interlanguage calls from FORTRAN
test_forces.f : code to do the testing
of analytical vs. finite-difference forces and virial
util.f : misc. utility functions, including
vector math, unit cell volume calculations, 3x3 matrix
determinant and inverse.
tb_force_routine/ List of files
Overall list of files