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	reduce_potential (error, pot, comm)
	Assemble the SCF potential before expanding atom/shell shifts into vao.
subroutine, public	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	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

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,
		integer, dimension(2), intent(in), optional	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.

Parameters

[in]	bas	Basis set information
[in]	ints	Integrals stored as complete matrices or complete local columns
[in,out]	pot	Potential shifts, expanded to shell and orbital resolution
[out]	h1	Hamiltonian columns to overwrite; local storage returns one-centre terms
[in]	columns	Optional range to compute within replicated storage

mpi_add_pot_to_h1()

subroutine, public tblite_scf_potential::mpi_add_pot_to_h1	(	type(error_type), intent(inout), allocatable	error,
		type(basis_type), intent(in)	bas,
		type(integral_type), intent(in)	ints,
		type(potential_type), intent(inout)	pot,
		real(wp), dimension(:, :, :), intent(inout), contiguous	h1,
		integer, intent(in), optional	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.

Parameters

[in,out]	error	Error handling
[in]	bas	Basis set information
[in]	ints	Integrals stored as complete matrices or complete local columns
[in,out]	pot	Replicated potential shifts, expanded to shell and orbital resolution
[in,out]	h1	Effective Hamiltonian to overwrite, using the same column layout as ints
[in]	comm	Communicator for distributed assembly, absent selects serial execution

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

reduce_potential()

subroutine, public tblite_scf_potential::reduce_potential	(	type(error_type), intent(inout), allocatable	error,
		type(potential_type), intent(inout)	pot,
		integer, intent(in), optional	comm )

Assemble the SCF potential before expanding atom/shell shifts into vao.

Parameters

[in,out]	error	Error handling; a pending error skips the reduction
[in,out]	pot	Partial atomic and shell potentials, replaced by their sum over all ranks
[in]	comm	Communicator to reduce over, absent leaves the potential unchanged