atomic_energies Module Reference

Collects the programs dealing mainly with atomic calculations, but of more general value. More...

Data Types
type	spectral_lines_dataset
	Derived type, describing a set of experimental energies of configurations. More...

Functions/Subroutines
real(doubleprecision) function	atomic_energy_from_exponents (exponents)
	Interface for the energy evaluation required for simplex optimization of atomic exponents. More...
real function	mean_squared_deviation_of_spectral_lines (n, exponents, spec_lines)
	Interface for the evaluation of mean relative squared deviation required for simplex optimization of atomic exponents from spectral data. More...
real function	energy_of_atomic_configuration (atomic_orbitals)
	Function to calculate mean field energy of atomic configuration. More...
real function	energy_of_atomic_term (atomic_orbitals)
	Function to calculate mean field energy of an atomic term. More...
subroutine	print_atomic_parameters (atomic_orbitals, io, file_name)
	Function to print core attraction and Slater-Condon parameters into the file. More...

Variables
type(orbital_ptr), dimension(:), allocatable, target, public	h3_basis

Detailed Description

Collects the programs dealing mainly with atomic calculations, but of more general value.

Function/Subroutine Documentation

atomic_energy_from_exponents()

real(doubleprecision) function atomic_energies::atomic_energy_from_exponents

(

real, dimension(:), intent(in), allocatable

exponents

)

Interface for the energy evaluation required for simplex optimization of atomic exponents.

Remarks

I'd put it into atoms ALT 30.03.2020

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energy_of_atomic_configuration()

real function atomic_energies::energy_of_atomic_configuration

(

type(orbital_ptr), dimension(:), intent(inout)

atomic_orbitals

)

Function to calculate mean field energy of atomic configuration.

Author

???

Todo:

Author, please comment on the meaning of variables

Todo:

Author! Please comment what is the meaning of different cases ALT 30.03.2020

Note

DR 27.03.2020 All commented blocks calculated the interaction energy either incorrectly, or for a different purpose. All can be removed if the procedure works as intended.

ALT 30.03.2020 Moved to a new/old procedure real function energy_of_atomic_term(atomic_orbitals) If this is a correct intermediate placing, DR, please remove all the comments which relate to this issue

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energy_of_atomic_term()

real function atomic_energies::energy_of_atomic_term

(

type(orbital_ptr), dimension(:), intent(inout)

atomic_orbitals

)

Function to calculate mean field energy of an atomic term.

Todo:

This is a stub for the subroutine calculating the energy of an atomic term. That latter has to be further specified by the quantum numbers of the total spin and total angular momentum. Even this does not specify the term completely

Remarks

commented block bellow calculates intrashell p-p repulsion in the case of the electronic state with maximal spin. It allows to obtain the energies of sp-elements equal to the values provided by Peter. Nevertheless, they do not correspond to the mean energy of the configuration, because the states with lower spin projections are not involved into averaging leading to these expressions. I propose, that we leave these expressions commented so far, maybe we will use them somehow later, when and if we decide to go beyound mean energies of configurations.

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mean_squared_deviation_of_spectral_lines()

real function atomic_energies::mean_squared_deviation_of_spectral_lines	(	integer, intent(in)	n,
		real, dimension(n), intent(in)	exponents,
		class(*), intent(inout), optional	spec_lines
	)

Interface for the evaluation of mean relative squared deviation required for simplex optimization of atomic exponents from spectral data.

Author

???

Remarks

I'd put it into atoms ALT 30.03.2020

Remarks

In general the deviation not the relative deviation is optimized that is it must be (calc_lines(j) - spec_lineslines(j))**2 needs a check, how the result changes.

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print_atomic_parameters()

subroutine atomic_energies::print_atomic_parameters	(	type(orbital_ptr), dimension(:), intent(inout)	atomic_orbitals,
		integer, intent(in)	io,
		character(len=*), intent(in)	file_name
	)

Function to print core attraction and Slater-Condon parameters into the file.

Remarks

: this as well better relates to atoms thatn to the common library @ author ????

Variable Documentation

h3_basis

type(orbital_ptr), dimension(:), allocatable, target, public atomic_energies::h3_basis