dftd4_utils Module


Uses


Functions

public pure function lowercase(str) result(lcstr)

Convert string to lower case

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: str

Return Value character(len=len_trim)

public elemental function shift_back_abc(in) result(out)

Arguments

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

fractional coordinate in (-∞,+∞)

Return Value real(kind=wp)

fractional coordinate in [0,1)


Subroutines

public subroutine wrap_to_central_cell(xyz, lattice, periodic)

Arguments

Type IntentOptional Attributes Name
real(kind=wp), intent(inout) :: xyz(:,:)
real(kind=wp), intent(in) :: lattice(:,:)
logical, intent(in) :: periodic(:)