dftd4_model_utils Module

Utility functions for the dispersion models



Functions

public elemental function dzeta(a, c, qref, qmod)

derivative of charge scaling function w.r.t. charge

Arguments

Type IntentOptional Attributes Name
real(kind=wp), intent(in) :: a
real(kind=wp), intent(in) :: c
real(kind=wp), intent(in) :: qref
real(kind=wp), intent(in) :: qmod

Return Value real(kind=wp)

public elemental function is_exceptional(val)

Check whether we are dealing with an exceptional value, NaN or Inf

Arguments

Type IntentOptional Attributes Name
real(kind=wp), intent(in) :: val

Return Value logical

public pure function trapzd(pol)

numerical Casimir–Polder integration

Arguments

Type IntentOptional Attributes Name
real(kind=wp), intent(in) :: pol(23)

Return Value real(kind=wp)

public elemental function weight_cn(wf, cn, cnref) result(cngw)

Arguments

Type IntentOptional Attributes Name
real(kind=wp), intent(in) :: wf
real(kind=wp), intent(in) :: cn
real(kind=wp), intent(in) :: cnref

Return Value real(kind=wp)

public elemental function zeta(a, c, qref, qmod)

charge scaling function

Arguments

Type IntentOptional Attributes Name
real(kind=wp), intent(in) :: a
real(kind=wp), intent(in) :: c
real(kind=wp), intent(in) :: qref
real(kind=wp), intent(in) :: qmod

Return Value real(kind=wp)