generic_shg_integrals_init Module Reference

Initialization for solid harmonic Gaussian (SHG) integral scheme. Scheme for calculation of contracted, spherical Gaussian integrals using the solid harmonics. Initialization of the contraction matrices. More...

Functions/Subroutines
subroutine, public	contraction_matrix_shg (basis, scon_shg)
	contraction matrix for SHG integrals
subroutine, public	contraction_matrix_shg_mix (orb_basis, ri_basis, orb_index, ri_index, scon_mix)
	mixed contraction matrix for SHG integrals [aba] and [abb] for orbital and ri basis at the same atom
subroutine, public	contraction_matrix_shg_rx2m (basis, m, scon_shg, scon_rx2m)
	...
subroutine, public	get_clebsch_gordon_coefficients (my_cg, cg_none0_list, ncg_none0, maxl1, maxl2)
	calculate the Clebsch-Gordon (CG) coefficients for expansion of the product of two spherical harmonic Gaussians

Detailed Description

Initialization for solid harmonic Gaussian (SHG) integral scheme. Scheme for calculation of contracted, spherical Gaussian integrals using the solid harmonics. Initialization of the contraction matrices.

History

created [08.2016]

Author

Dorothea Golze

Function/Subroutine Documentation

contraction_matrix_shg()

subroutine, public generic_shg_integrals_init::contraction_matrix_shg	(	type(gto_basis_set_type), pointer	basis,
		real(kind=dp), dimension(:, :, :), pointer	scon_shg )

contraction matrix for SHG integrals

Parameters

basis	...
scon_shg	contraction matrix

Definition at line 48 of file generic_shg_integrals_init.F.

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contraction_matrix_shg_mix()

subroutine, public generic_shg_integrals_init::contraction_matrix_shg_mix	(	type(gto_basis_set_type), pointer	orb_basis,
		type(gto_basis_set_type), pointer	ri_basis,
		integer, dimension(:, :, :), pointer	orb_index,
		integer, dimension(:, :, :), pointer	ri_index,
		real(kind=dp), dimension(:, :, :, :), pointer	scon_mix )

mixed contraction matrix for SHG integrals [aba] and [abb] for orbital and ri basis at the same atom

Parameters

orb_basis	orbital basis
ri_basis	...
orb_index	index for orbital basis
ri_index	index for ri basis
scon_mix	mixed contraction matrix

Definition at line 134 of file generic_shg_integrals_init.F.

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contraction_matrix_shg_rx2m()

subroutine, public generic_shg_integrals_init::contraction_matrix_shg_rx2m	(	type(gto_basis_set_type), pointer	basis,
		integer, intent(in)	m,
		real(kind=dp), dimension(:, :, :), intent(in)	scon_shg,
		real(kind=dp), dimension(:, :, :, :), allocatable	scon_rx2m )

...

Parameters

basis	...
m	...
scon_shg	...
scon_rx2m	...

Definition at line 252 of file generic_shg_integrals_init.F.

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get_clebsch_gordon_coefficients()

subroutine, public generic_shg_integrals_init::get_clebsch_gordon_coefficients	(	real(kind=dp), dimension(:, :, :), pointer	my_cg,
		integer, dimension(:, :, :), pointer	cg_none0_list,
		integer, dimension(:, :), pointer	ncg_none0,
		integer, intent(in)	maxl1,
		integer, intent(in)	maxl2 )

calculate the Clebsch-Gordon (CG) coefficients for expansion of the product of two spherical harmonic Gaussians

Parameters

my_cg	matrix storing CG coefficients
cg_none0_list	list of none-zero CG coefficients
ncg_none0	number of none-zero CG coefficients
maxl1	maximal l quantum number of 1st spherical function
maxl2	maximal l quantum number of 2nd spherical function

Definition at line 306 of file generic_shg_integrals_init.F.

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