tblite_basis_slater::slater_to_gauss Interface Reference

Public Member Functions
pure subroutine	slater_to_gauss_cgto (ng, n, l, zeta, cgto, norm, info)
	Expand Slater function in primitive gaussian functions.
pure subroutine	slater_to_gauss_array (ng, n, l, zeta, alpha, coeff, norm, info)
	Expand Slater function in primitive gaussian functions.

Member Function/Subroutine Documentation

slater_to_gauss_array()

pure subroutine tblite_basis_slater::slater_to_gauss::slater_to_gauss_array	(	integer, intent(in)	ng,
		integer, intent(in)	n,
		integer, intent(in)	l,
		real(wp), intent(in)	zeta,
		real(wp), dimension(:), intent(out)	alpha,
		real(wp), dimension(:), intent(out)	coeff,
		logical, intent(in)	norm,
		integer, intent(out)	info )

Expand Slater function in primitive gaussian functions.

Parameters

[in]	ng	Number of Gaussian functions for the expansion
[in]	n	Principal quantum number of shell
[in]	l	Azimudal quantum number of shell
[in]	zeta	Exponent of Slater function to expand
[out]	alpha	Exponents of primitive gaussian functions
[out]	coeff	Contraction coefficients of primitive gaussians, can contain normalization
[in]	norm	Include normalization in contraction coefficients
[out]	info	Status of the expansion, returns zero for success or the position of the faulty dummy argument

slater_to_gauss_cgto()

pure subroutine tblite_basis_slater::slater_to_gauss::slater_to_gauss_cgto	(	integer, intent(in)	ng,
		integer, intent(in)	n,
		integer, intent(in)	l,
		real(wp), intent(in)	zeta,
		type(cgto_type), intent(out)	cgto,
		logical, intent(in)	norm,
		integer, intent(out)	info )

Expand Slater function in primitive gaussian functions.

Parameters

[in]	ng	Number of Gaussian functions for the expansion
[in]	n	Principal quantum number of shell
[in]	l	Azimudal quantum number of shell
[in]	zeta	Exponent of Slater function to expand
[out]	cgto	Contracted Gaussian basis function
[in]	norm	Include normalization in contraction coefficients
[out]	info	Status of the expansion, returns zero for success or the position of the faulty dummy argument

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The documentation for this interface was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/basis/slater.f90