dump_xc_info Subroutine

private subroutine dump_xc_info(xf, p)

Uses

    • xmlf90_wxml

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(xc_t), intent(in) :: p

Contents

Source Code


Source Code

subroutine dump_xc_info(xf,p)

  use xmlf90_wxml

  type(xmlf_t), intent(inout) :: xf
  type(xc_t), intent(in) :: p

  integer :: i
  
  call xml_NewElement(xf,"exchange-correlation")
  call dump_annotation(xf,p%annotation)
  call xml_NewElement(xf,"libxc-info")
  call my_add_attribute(xf,"number-of-functionals",str(p%n_functs_libxc))
  do i = 1, p%n_functs_libxc
     call xml_NewElement(xf,"functional")
     call my_add_attribute(xf,"name",trim(p%libxc_name(i)))
     if (trim(p%libxc_type(i)) /= "UNKNOWN") then
        call my_add_attribute(xf,"type",trim(p%libxc_type(i)))
     endif
     call my_add_attribute(xf,"id",str(p%libxc_id(i)))
     if (p%libxc_weight(i) /= 1.0_dp) then
        call my_add_attribute(xf,"weight",str(p%libxc_weight(i)))
     endif
     call xml_EndElement(xf,"functional")
  enddo
  call xml_EndElement(xf,"libxc-info")
  call xml_EndElement(xf,"exchange-correlation")
     
end subroutine dump_xc_info