cc_check_stability Subroutine

private subroutine cc_check_stability(this)

Uses

    • pic_logger
  • proc~~cc_check_stability~~UsesGraph proc~cc_check_stability cc_energy_t%cc_check_stability pic_logger pic_logger proc~cc_check_stability->pic_logger

Check for positive CC correlation energies (instability warning) Correlation energies should be negative; positive values indicate instability

Type Bound

cc_energy_t

Arguments

Type IntentOptional Attributes Name
class(cc_energy_t), intent(in) :: this

Calls

proc~~cc_check_stability~~CallsGraph proc~cc_check_stability cc_energy_t%cc_check_stability warning warning proc~cc_check_stability->warning

Source Code

   subroutine cc_check_stability(this)
      !! Check for positive CC correlation energies (instability warning)
      !! Correlation energies should be negative; positive values indicate instability
      use pic_logger, only: logger => global_logger
      class(cc_energy_t), intent(in) :: this

      if (this%singles > 0.0_dp) then
         call logger%warning("CC singles correlation energy is positive - possible instability!")
      end if

      if (this%doubles > 0.0_dp) then
         call logger%warning("CC doubles correlation energy is positive - possible instability!")
      end if

      if (this%triples > 0.0_dp) then
         call logger%warning("CC triples correlation energy is positive - possible instability!")
      end if
   end subroutine cc_check_stability