atom_fit.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	atom_fit
	routines that fit parameters for /from atomic calculations

Functions/Subroutines
subroutine, public	atom_fit::atom_fit_density (atom, num_gto, norder, iunit, powell_section, results)
	Fit the atomic electron density using a geometrical Gaussian basis set.
subroutine, public	atom_fit::atom_fit_basis (atom_info, basis, pptype, iunit, powell_section)
	...
subroutine, public	atom_fit::atom_fit_pseudo (atom_info, atom_refs, ppot, iunit, powell_section)
	...
subroutine, public	atom_fit::atom_fit_kgpot (atom, num_gau, num_pol, iunit, powell_section, results)
	...