semi_empirical_mpole_methods Module Reference

Setup and Methods for semi-empirical multipole types. More...

Functions/Subroutines
subroutine, public	semi_empirical_mpole_p_setup (mpoles, se_parameter, method)
	Setup semi-empirical mpole type This function setup for each semi-empirical type a structure containing the multipolar expansion for all possible combination on-site of atomic orbitals ( \mu \nu |.
subroutine, public	quadrupole_sph_to_cart (qcart, qsph)
	Transforms the quadrupole components from sphericals to cartesians.
subroutine, public	nddo_mpole_setup (nddo_mpole, natom)
	Setup NDDO multipole type.

Detailed Description

Setup and Methods for semi-empirical multipole types.

Author

Teodoro Laino [tlaino] - 08.2008 Zurich University

Function/Subroutine Documentation

semi_empirical_mpole_p_setup()

subroutine, public semi_empirical_mpole_methods::semi_empirical_mpole_p_setup	(	type(semi_empirical_mpole_p_type), dimension(:), pointer	mpoles,
		type(semi_empirical_type), pointer	se_parameter,
		integer, intent(in)	method
	)

Setup semi-empirical mpole type This function setup for each semi-empirical type a structure containing the multipolar expansion for all possible combination on-site of atomic orbitals ( \mu \nu |.

Parameters

mpoles	...
se_parameter	...
method	...

Date

09.2008

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 55 of file semi_empirical_mpole_methods.F.

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quadrupole_sph_to_cart()

subroutine, public semi_empirical_mpole_methods::quadrupole_sph_to_cart	(	real(kind=dp), dimension(3, 3), intent(out)	qcart,
		real(kind=dp), dimension(5), intent(in)	qsph
	)

Transforms the quadrupole components from sphericals to cartesians.

Parameters

qcart	...
qsph	...

Date

09.2008

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 236 of file semi_empirical_mpole_methods.F.

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nddo_mpole_setup()

subroutine, public semi_empirical_mpole_methods::nddo_mpole_setup	(	type(nddo_mpole_type), pointer	nddo_mpole,
		integer, intent(in)	natom
	)

Setup NDDO multipole type.

Parameters

nddo_mpole	...
natom	...

Date

09.2008

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 268 of file semi_empirical_mpole_methods.F.

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