get_dispersion_mpi Interface

public interface get_dispersion_mpi

Calculate dispersion energy distributed over an MPI communicator

Module Procedures

private subroutine get_dispersion_mpi_atomic(error, mol, disp, param, cutoff, comm, energies, gradient, sigma, hessian)

Calculate atom-resolved dispersion energies distributed over a communicator

Arguments

Type	Intent	Optional	Attributes		Name
type(error_type),	intent(out),		allocatable	::	error	Error handling
class(structure_type),	intent(in)			::	mol	Molecular structure data
class(d3_model),	intent(in)			::	disp	Dispersion model
class(damping_param),	intent(in)			::	param	Damping parameters
type(realspace_cutoff),	intent(in)			::	cutoff	Realspace cutoffs
integer,	intent(in)			::	comm	MPI communicator handle, users of mpi_f08 pass comm%mpi_val
real(kind=wp),	intent(out),		contiguous	::	energies(:)	Dispersion energy
real(kind=wp),	intent(out),	optional,	contiguous	::	gradient(:,:)	Dispersion gradient
real(kind=wp),	intent(out),	optional,	contiguous	::	sigma(:,:)	Dispersion virial
real(kind=wp),	intent(out),	optional,	contiguous	::	hessian(:,:)	Dispersion hessian

private subroutine get_dispersion_mpi_scalar(error, mol, disp, param, cutoff, comm, energy, gradient, sigma, hessian)

Calculate scalar dispersion energy distributed over a communicator

Arguments

Type	Intent	Optional	Attributes		Name
type(error_type),	intent(out),		allocatable	::	error	Error handling
class(structure_type),	intent(in)			::	mol	Molecular structure data
class(d3_model),	intent(in)			::	disp	Dispersion model
class(damping_param),	intent(in)			::	param	Damping parameters
type(realspace_cutoff),	intent(in)			::	cutoff	Realspace cutoffs
integer,	intent(in)			::	comm	MPI communicator handle, users of mpi_f08 pass comm%mpi_val
real(kind=wp),	intent(out)			::	energy	Dispersion energy
real(kind=wp),	intent(out),	optional,	contiguous	::	gradient(:,:)	Dispersion gradient
real(kind=wp),	intent(out),	optional,	contiguous	::	sigma(:,:)	Dispersion virial
real(kind=wp),	intent(out),	optional,	contiguous	::	hessian(:,:)	Dispersion hessian