calculate_energy_gradient Subroutine

public subroutine calculate_energy_gradient(p, a, g, b, f, output)

a wrapper for calculate_dEdR defined in nuclear_derivatives.f90

Arguments

Type	Intent	Optional	Attributes		Name
type(param),	intent(in)			::	p
type(atom_set),	intent(in)			::	a(:)
type(grid3d),	intent(in)			::	g
type(basis),	intent(in)			::	b
type(wf_data),	intent(inout)			::	f
integer,	intent(in),	optional		::	output