mp2_check_stability Subroutine

private subroutine mp2_check_stability(this)

Uses

    • pic_logger
  • proc~~mp2_check_stability~~UsesGraph proc~mp2_check_stability mp2_energy_t%mp2_check_stability pic_logger pic_logger proc~mp2_check_stability->pic_logger

Check for positive MP2 correlation energies (instability warning) Correlation energies should be negative; positive values indicate instability

Type Bound

mp2_energy_t

Arguments

Type IntentOptional Attributes Name
class(mp2_energy_t), intent(in) :: this

Calls

proc~~mp2_check_stability~~CallsGraph proc~mp2_check_stability mp2_energy_t%mp2_check_stability warning warning proc~mp2_check_stability->warning

Source Code

   subroutine mp2_check_stability(this)
      !! Check for positive MP2 correlation energies (instability warning)
      !! Correlation energies should be negative; positive values indicate instability
      use pic_logger, only: logger => global_logger
      class(mp2_energy_t), intent(in) :: this

      if (this%ss > 0.0_dp) then
         call logger%warning("MP2 same-spin correlation energy is positive - possible instability!")
      end if

      if (this%os > 0.0_dp) then
         call logger%warning("MP2 opposite-spin correlation energy is positive - possible instability!")
      end if
   end subroutine mp2_check_stability