atom_fit Module Reference

routines that fit parameters for /from atomic calculations More...

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

Detailed Description

routines that fit parameters for /from atomic calculations

Function/Subroutine Documentation

atom_fit_density()

subroutine, public atom_fit::atom_fit_density	(	type(atom_type), pointer	atom,
		integer, intent(in)	num_gto,
		integer, intent(in)	norder,
		integer, intent(in)	iunit,
		type(section_vals_type), optional, pointer	powell_section,
		real(kind=dp), dimension(:), optional	results
	)

Fit the atomic electron density using a geometrical Gaussian basis set.

Parameters

atom	information about the atomic kind
num_gto	number of Gaussian basis functions
norder	...
iunit	output file unit
powell_section	POWELL input section
results	(output) array of num_gto+2 real numbers in the following format: starting exponent, factor of geometrical series, expansion coefficients(1:num_gto)

Definition at line 76 of file atom_fit.F.

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atom_fit_basis()

subroutine, public atom_fit::atom_fit_basis	(	type(atom_p_type), dimension(:, :), pointer	atom_info,
		type(atom_basis_type), pointer	basis,
		logical, intent(in)	pptype,
		integer, intent(in)	iunit,
		type(section_vals_type), pointer	powell_section
	)

...

Parameters

atom_info	...
basis	...
pptype	...
iunit	output file unit
powell_section	POWELL input section

Definition at line 174 of file atom_fit.F.

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atom_fit_pseudo()

subroutine, public atom_fit::atom_fit_pseudo	(	type(atom_p_type), dimension(:, :), pointer	atom_info,
		type(atom_p_type), dimension(:, :), pointer	atom_refs,
		type(atom_potential_type), pointer	ppot,
		integer, intent(in)	iunit,
		type(section_vals_type), pointer	powell_section
	)

...

Parameters

atom_info	...
atom_refs	...
ppot	...
iunit	output file unit
powell_section	POWELL input section

Definition at line 487 of file atom_fit.F.

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atom_fit_kgpot()

subroutine, public atom_fit::atom_fit_kgpot	(	type(atom_type), pointer	atom,
		integer, intent(in)	num_gau,
		integer, intent(in)	num_pol,
		integer, intent(in)	iunit,
		type(section_vals_type), optional, pointer	powell_section,
		real(kind=dp), dimension(:), optional	results
	)

...

Parameters

atom	...
num_gau	...
num_pol	...
iunit	...
powell_section	...
results	...

Definition at line 1866 of file atom_fit.F.

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