mbd_methods Module

Obtaining MBD energies.



Contents


Functions

public function get_mbd_energy(geom, alpha_0, C6, damp, grad) result(res)

Get MBD energy.

For a nonperiodic system, the method just transforms coefficients to frequencies, and performs a single call to get_mbd_hamiltonian_energy. For a periodic system, the method integrates the energy over the frist Brillouin zone.

Arguments

Type IntentOptional AttributesName
type(geom_t), intent(inout) :: geom
real(kind=dp), intent(in) :: alpha_0(:)
real(kind=dp), intent(in) :: C6(:)
type(damping_t), intent(in) :: damp
type(grad_request_t), intent(in) :: grad

Return Value type(result_t)

public function get_mbd_scs_energy(geom, variant, alpha_0, C6, damp, grad) result(res)

Get screened MBD energy.

Arguments

Type IntentOptional AttributesName
type(geom_t), intent(inout) :: geom
character(len=*), intent(in) :: variant
real(kind=dp), intent(in) :: alpha_0(:)
real(kind=dp), intent(in) :: C6(:)
type(damping_t), intent(in) :: damp
type(grad_request_t), intent(in) :: grad

Return Value type(result_t)