prg_chebyshev_mod.F90 File Reference

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Data Types
type	prg_chebyshev_mod::chebdata_type
	General Cheb solver type. More...

Modules
module	prg_chebyshev_mod
	Module to obtain the density matrix by applying a Chebyshev polynomial expansion.

Functions/Subroutines
subroutine, public	prg_chebyshev_mod::prg_parse_cheb (chebdata, filename)
	Chebyshev parser. This module is used to parse all the input variables for the cheb electronic structure solver. Adding a new input keyword to the parser: More...
subroutine, public	prg_chebyshev_mod::prg_build_density_cheb (ham_bml, rho_bml, athr, threshold, ncoeffs, kbt, ef, bndfil, jon, verbose)
	Builds the density matrix from \( H_0 \) for a Fermi function approximated with a Chebyshev polynomial expansion. More...
subroutine, public	prg_chebyshev_mod::prg_build_density_cheb_fermi (ham_bml, rho_bml, athr, threshold, ncoeffs, kbt, ef, bndfil, getef, fermitol, jon, npts, trkfunc, verbose)
	Builds the density matrix from \( H_0 \) for a Fermi function approximated with a Chebyshev polynomial expansion. In this case the self-consistent recursion is applied to converge to the correct number of electrons and obtain the Fermi level. More...
real(dp) function	prg_chebyshev_mod::jackson (ncoeffs, i, jon)
	Evaluates the Jackson Kernel Coefficients. More...
subroutine	prg_chebyshev_mod::prg_get_chebcoeffs (npts, kbt, ef, ncoeffs, coeffs, emin, emax)
	Gets the coefficients of the Chebyshev expansion. More...
subroutine	prg_chebyshev_mod::prg_get_chebcoeffs_fermi_bs (npts, kbt, ef, tracesT, ncoeffs, coeffs, emin, emax, bndfil, norb, tol, jon, verbose)
	Gets the coefficients of the Chebyshev expansion with Ef computation. More...
subroutine	prg_chebyshev_mod::prg_get_chebcoeffs_fermi_nt (npts, kbt, ef, tracesT, ncoeffs, coeffs, emin, emax, bndfil, norb, tol, jon, verbose)
	Gets the coefficients of the Chebyshev expansion with Ef computation. More...
real(dp) function	prg_chebyshev_mod::tr (r, x)
	Chebyshev polynomial obtained by recursion. More...
real(dp) function	prg_chebyshev_mod::fermi (e, ef, kbt)
	Gives the Fermi distribution value for energy e. More...
real(dp) function	prg_chebyshev_mod::absmaxderivative (func, de)
	Gets the absolute maximum of the derivative of a function. More...

Variables
integer, parameter	prg_chebyshev_mod::dp = kind(1.0d0)
real(dp), parameter	prg_chebyshev_mod::pi = 3.14159265358979323846264338327950_dp