xc_gauxc_gradient_policy Module Reference

Functions/Subroutines
pure subroutine, public	gauxc_resolve_gradient_policy (need_gradient, gapw_method, max_l, is_model, nranks, energy_self, runtime, force_fd, use_fd, use_mpi, use_self, error)
	Select molecular XC gradients without changing the energy/VXC runtime.

Variables
logical, parameter, public	gauxc_has_onedft_gradient_fix = .FALSE.

Function/Subroutine Documentation

gauxc_resolve_gradient_policy()

pure subroutine, public xc_gauxc_gradient_policy::gauxc_resolve_gradient_policy	(	logical, intent(in)	need_gradient,
		logical, intent(in)	gapw_method,
		integer, intent(in)	max_l,
		logical, intent(in)	is_model,
		integer, intent(in)	nranks,
		logical, intent(in)	energy_self,
		character(len=*), intent(in)	runtime,
		logical, intent(in)	force_fd,
		logical, intent(out)	use_fd,
		logical, intent(out)	use_mpi,
		logical, intent(out)	use_self,
		integer, intent(out)	error )

Select molecular XC gradients without changing the energy/VXC runtime.

Parameters

need_gradient	Whether forces or a molecular virial are requested
gapw_method	Whether the calculation uses GAPW or GAPW_XC
max_l	Largest angular momentum in the basis
is_model	Whether a OneDFT model is used
nranks	Size of the force-evaluation communicator
energy_self	Whether energy/VXC uses replicated rank-local runtimes
runtime	Requested AUTO, SELF or MPI gradient runtime
force_fd	Force finite differences for diagnostics
use_fd	Selected finite-difference route
use_mpi	Selected distributed analytical route
use_self	Whether a separate rank-local gradient runtime is required
error	Zero on success; nonzero for an unsupported explicit request

Definition at line 37 of file xc_gauxc_gradient_policy.F.

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Variable Documentation

gauxc_has_onedft_gradient_fix

logical, parameter, public xc_gauxc_gradient_policy::gauxc_has_onedft_gradient_fix = .FALSE.

Definition at line 15 of file xc_gauxc_gradient_policy.F.