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)
	...

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 41 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 127 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 245 of file generic_shg_integrals_init.F.

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