semi_empirical_par_utils Module Reference

Utilities to post-process semi-empirical parameters. More...

Data Types
interface	amn_l

Functions/Subroutines
subroutine, public	valence_electrons (sep, extended_basis_set)
	Gives back the number of valence electrons for element z and also the number of atomic orbitals for that specific element.
integer function, public	get_se_basis (sep, l)
	Gives back the number of basis function for each l.
subroutine, public	convert_param_to_cp2k (sep)
	Converts parameter units to internal.
subroutine, public	calpar (z, sep)
	Calculates missing parameters.
subroutine, public	setup_1c_2el_int (sep)
	Fills the 1 center 2 electron integrals for the construction of the one-electron fock matrix.

Detailed Description

Utilities to post-process semi-empirical parameters.

History

[tlaino] 03.2008 - Splitting from semi_empirical_parameters and keeping there only the setting of the SE params

Author

Teodoro Laino [tlaino] - University of Zurich

Date

03.2008 [tlaino]

Function/Subroutine Documentation

valence_electrons()

subroutine, public semi_empirical_par_utils::valence_electrons	(	type(semi_empirical_type), pointer	sep,
		logical, intent(in)	extended_basis_set
	)

Gives back the number of valence electrons for element z and also the number of atomic orbitals for that specific element.

Parameters

sep	...
extended_basis_set	...

Definition at line 212 of file semi_empirical_par_utils.F.

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get_se_basis()

integer function, public semi_empirical_par_utils::get_se_basis	(	type(semi_empirical_type), pointer	sep,
		integer, intent(in)	l
	)

Gives back the number of basis function for each l.

Parameters

sep	...
l	...

Returns

...

Definition at line 254 of file semi_empirical_par_utils.F.

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convert_param_to_cp2k()

subroutine, public semi_empirical_par_utils::convert_param_to_cp2k

(

type(semi_empirical_type), pointer

sep

)

Converts parameter units to internal.

Parameters

sep

...

Date

03.2008 [tlaino]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 290 of file semi_empirical_par_utils.F.

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calpar()

subroutine, public semi_empirical_par_utils::calpar	(	integer	z,
		type(semi_empirical_type), pointer	sep
	)

Calculates missing parameters.

Parameters

z	...
sep	...

Date

03.2008 [tlaino]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 330 of file semi_empirical_par_utils.F.

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setup_1c_2el_int()

subroutine, public semi_empirical_par_utils::setup_1c_2el_int

(

type(semi_empirical_type), pointer

sep

)

Fills the 1 center 2 electron integrals for the construction of the one-electron fock matrix.

Parameters

sep

...

Date

04.2008 [tlaino]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 999 of file semi_empirical_par_utils.F.

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