Defines a container for holding density dependent potentials. More...

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

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

Functions/Subroutines
subroutine, public	tblite_scf_potential::new_potential (self, mol, bas, nspin, grad)
	Create a new potential object.
subroutine, public	tblite_scf_potential::reduce_potential (error, pot, comm)
	Assemble the SCF potential before expanding atom/shell shifts into vao.
subroutine, public	tblite_scf_potential::mpi_add_pot_to_h1 (error, bas, ints, pot, h1, comm)
	Expand the replicated potential into disjoint Hamiltonian columns. Local storage needs a distributed transpose of one-centre contributions; the compatibility path gathers complete columns for a replicated solver.
subroutine, public	tblite_scf_potential::add_pot_to_h1 (bas, ints, pot, h1, columns)
	Add the collected potential shifts to complete or locally stored columns. Local storage returns one-centre contributions; the frontend adds their distributed transpose. Complete storage includes both centres directly.

Detailed Description

Defines a container for holding density dependent potentials.

Data Types