tblite_basis_type Module Reference

Gaussian type basis set data. More...

Data Types
type	basis_type
	Collection of information regarding the basis set of a system. More...
type	cgto_type
	Contracted Gaussian type basis function. More...
interface	get_cutoff
	Get optimal real space cutoff for integral evaluation. More...

Functions/Subroutines
subroutine, public	new_basis (self, mol, nshell, cgto, acc)
	Create a new basis set.
pure real(wp) function, public	get_cutoff (self, acc)
	Determine required real space cutoff for the basis set.

Detailed Description

Gaussian type basis set data.

Function/Subroutine Documentation

get_cutoff()

pure real(wp) function, public tblite_basis_type::get_cutoff	(	type(basis_type), intent(in)	self,
		real(wp), intent(in), optional	acc )

Determine required real space cutoff for the basis set.

Parameters

[in]	self	Instance of the basis set data
[in]	acc	Accuracy for the integral cutoff

Returns

Required realspace cutoff

new_basis()

subroutine, public tblite_basis_type::new_basis	(	type(basis_type), intent(out)	self,
		type(structure_type), intent(in)	mol,
		integer, dimension(:), intent(in)	nshell,
		type(cgto_type), dimension(:, :), intent(in)	cgto,
		real(wp), intent(in)	acc )

Create a new basis set.

Parameters

[out]	self	Instance of the basis set data
[in]	mol	Molecular structure data
[in]	nshell	Number of shells per species
[in]	cgto	Contracted Gaussian basis functions for each shell and species
[in]	acc	Calculation accuracy