tblite_scf_potential Module Reference

Implementation of the density dependent potential and its contribution to the effective Hamiltonian. More...

Data Types
type	potential_type
	Container for density dependent potential-shifts. More...

Functions/Subroutines
subroutine, public	new_potential (self, mol, bas, nspin, grad)
	Create a new potential object.
subroutine, public	add_pot_to_h1 (bas, ints, pot, h1)
	Add the collected potential shifts to the effective Hamiltonian.

Detailed Description

Implementation of the density dependent potential and its contribution to the effective Hamiltonian.

Function/Subroutine Documentation

add_pot_to_h1()

subroutine, public tblite_scf_potential::add_pot_to_h1	(	type(basis_type), intent(in)	bas,
		type(integral_type), intent(in)	ints,
		type(potential_type), intent(inout)	pot,
		real(wp), dimension(:, :, :), intent(out)	h1 )

Add the collected potential shifts to the effective Hamiltonian.

Parameters

[in]	bas	Basis set information
[in]	ints	Integral container
[in,out]	pot	Density dependent potential-shifts
[out]	h1	Effective Hamiltonian

new_potential()

subroutine, public tblite_scf_potential::new_potential	(	type(potential_type), intent(out)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		integer, intent(in)	nspin,
		logical, intent(in), optional	grad )

Create a new potential object.

Parameters

[out]	self	Instance of the density dependent potential
[in]	mol	Molecular structure data
[in]	bas	Description of the basis set
[in]	nspin	Number of spin channels
[in]	grad	Flag to indicate if potential gradients are requested