calc_gradient_interface Interface

interface
private subroutine calc_gradient_interface(this, fragment, result)

Arguments

Type IntentOptional Attributes Name
class(qc_method_t), intent(in) :: this

Method instance
type(physical_fragment_t), intent(in) :: fragment

Molecular fragment
type(calculation_result_t), intent(out) :: result

Description

Interface for energy and gradient calculations

Computes both electronic energy and nuclear gradients for a molecular fragment using the specified quantum chemistry method.