construct_gaussian_basis_set Subroutine

public subroutine construct_gaussian_basis_set(a, env, atm, bas, filename, filename2, shellinset)

constructs Gaussian basis set

Arguments

Type IntentOptional Attributes Name
type(atom_set), intent(in) :: a(:)
real(kind=long), intent(inout), allocatable :: env(:)
integer, intent(inout), allocatable :: atm(:,:)
integer, intent(inout), allocatable :: bas(:,:)
character(len=*), intent(in) :: filename
character(len=*), intent(in), optional :: filename2
integer, intent(out), optional, allocatable :: shellinset(:)