Last Modified 25 April 2002

SCTB: tb_force_routine/ List of Files

Version 0.80

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.

• build : script to build libraries
• Makefile : Main Makefile
• Makefile.arch.* : Architecture dependent stuff for Makefile
• calc_energy_elec.generic.F : code used by all TB models for calculating electronic contribution to energy
• calc_energy_elec.${MODEL}.F : code used by each particular TB model for calculating electronic contribution to energy
• calc_energy_other.generic.F : code used by all TB models for calculating other contributions (repulsive potential) to energy
• calc_energy_other.${MODEL}.F : code used by each particular TB model for calculating other contributions (repulsive potential) to energy
• cheb_series.F : Code for computing Chebyshev series.
• erfc_mod.F : Code for computing error functions
• ewald_noam.F : Code for computing Ewald summation energies and potentials
• generic_consts_mod.F : Module defining some symbolic constants
• generic_data_mod.F : Module defining data structures used by all TB models
• make_matrix_and_deriv.${MODEL}.F : Code to compute the gamma point Hamiltonian and overlap matrices and their derivatives within each TB model. This code is called from routines in tightbind_forces.F.
• make_matrix_and_deriv.${MODEL}.private.F : Code to in the computation of the gamma point Hamiltonian and overlap matrices and their derivatives, but shouldn't be accessible to routines that aren't specific to that TB model. This code is called from the corresponding make_matrix_and_deriv.${MODEL}.F
• make_matrix_and_deriv_complex.${MODEL}.F : Code to compute the Hamiltonian and overlap matrices and their derivatives at multiple k-points within each TB model. This code is called from routines in tightbind_forces.F.
• make_matrix_and_deriv_complex.${MODEL}.private.F : Code to in the computation of the gamma point Hamiltonian and overlap matrices and their derivatives at multiple k-points, but shouldn't be accessible to routines that aren't specific to that TB model. This code is called from the corresponding make_matrix_and_deriv_complex.${MODEL}.F
• nn_list.F : computes neighbor lists
• parallel_tb_utils_mod.F : Utility subroutines for handling parallel operation.
• parameter_io.${MODEL}.F : Read and write parameter files for a particular TB model.
• parms.${MODEL}.F : module with data storage for parameters for each particular TB model.
• print_matrix.F : utility functions that print out matrices in useful formats
• self_consistency_mod.F : module SELF_CONSISTENCY_MOD wit functions needed for self-consistency calculations, including contributions to forces and energies, shifting of the TB Hamiltonian matrix, computation of local charges, and doing the charge mixing during self-consistency iteration.
• slater_koster.H : macros for angular dependence of TB integrals
• solve_mat_ESSL.H : code for calling ESSL diagonalization routines
• solve_mat_LAPACK.H : code for calling LAPACK diagonalization routines
• tightbind.parms.* : parameters for various TB models
• timing.H : definitions for doing timing calls
• timing.c : C code for computing timing information, with wrappers needed for interlanguage calls from FORTRAN
• units.H : unit conversion values