mctc_io_write_ctfile Module


Uses


Subroutines

public subroutine write_molfile(self, unit, comment_line)

Write molecular structure data to a molfile

Arguments

Type IntentOptional Attributes Name
class(structure_type), intent(in) :: self

Instance of the molecular structure data
integer, intent(in) :: unit

File handle
character(len=*), intent(in), optional :: comment_line

Optional comment line

public subroutine write_sdf(self, unit, energy, gnorm)

Arguments

Type IntentOptional Attributes Name
class(structure_type), intent(in) :: self
integer, intent(in) :: unit
real(kind=wp), intent(in), optional :: energy
real(kind=wp), intent(in), optional :: gnorm