compute_electronic_entropy Subroutine

public pure subroutine compute_electronic_entropy(spin_multiplicity, S_elec)

Compute electronic entropy contribution.

S_elec = R * ln(2S+1) where 2S+1 is the spin multiplicity. For singlet (mult=1): S_elec = 0

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: spin_multiplicity

Electronic spin multiplicity (2S+1)
real(kind=dp), intent(out) :: S_elec

Electronic entropy in cal/(mol*K)

Called by

proc~~compute_electronic_entropy~~CalledByGraph proc~compute_electronic_entropy compute_electronic_entropy proc~compute_thermochemistry compute_thermochemistry proc~compute_thermochemistry->proc~compute_electronic_entropy proc~compute_mbe compute_mbe proc~compute_mbe->proc~compute_thermochemistry proc~print_vibrational_analysis print_vibrational_analysis proc~compute_mbe->proc~print_vibrational_analysis proc~gmbe_pie_coordinator gmbe_pie_coordinator proc~gmbe_pie_coordinator->proc~compute_thermochemistry proc~gmbe_pie_coordinator->proc~print_vibrational_analysis proc~hessian_coordinator hessian_coordinator proc~hessian_coordinator->proc~compute_thermochemistry proc~hessian_coordinator->proc~print_vibrational_analysis proc~print_vibrational_analysis->proc~compute_thermochemistry proc~serial_gmbe_pie_processor serial_gmbe_pie_processor proc~serial_gmbe_pie_processor->proc~compute_thermochemistry proc~serial_gmbe_pie_processor->proc~print_vibrational_analysis proc~unfragmented_calculation unfragmented_calculation proc~unfragmented_calculation->proc~compute_thermochemistry proc~unfragmented_calculation->proc~print_vibrational_analysis interface~hessian_coordinator hessian_coordinator interface~hessian_coordinator->proc~hessian_coordinator interface~unfragmented_calculation unfragmented_calculation interface~unfragmented_calculation->proc~unfragmented_calculation proc~compute_gmbe compute_gmbe proc~compute_gmbe->proc~print_vibrational_analysis proc~global_coordinator global_coordinator proc~global_coordinator->proc~compute_mbe proc~gmbe_run_distributed gmbe_context_t%gmbe_run_distributed proc~gmbe_run_distributed->proc~gmbe_pie_coordinator proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->proc~serial_gmbe_pie_processor proc~serial_fragment_processor serial_fragment_processor proc~serial_fragment_processor->proc~compute_mbe interface~global_coordinator global_coordinator interface~global_coordinator->proc~global_coordinator interface~serial_fragment_processor serial_fragment_processor interface~serial_fragment_processor->proc~serial_fragment_processor proc~distributed_unfragmented_hessian distributed_unfragmented_hessian proc~distributed_unfragmented_hessian->interface~hessian_coordinator proc~run_unfragmented_calculation run_unfragmented_calculation proc~run_unfragmented_calculation->interface~unfragmented_calculation interface~distributed_unfragmented_hessian distributed_unfragmented_hessian interface~distributed_unfragmented_hessian->proc~distributed_unfragmented_hessian proc~mbe_run_distributed mbe_context_t%mbe_run_distributed proc~mbe_run_distributed->interface~global_coordinator proc~mbe_run_serial mbe_context_t%mbe_run_serial proc~mbe_run_serial->interface~serial_fragment_processor proc~run_calculation run_calculation proc~run_calculation->proc~run_unfragmented_calculation

Source Code

   pure subroutine compute_electronic_entropy(spin_multiplicity, S_elec)
      !! Compute electronic entropy contribution.
      !!
      !! S_elec = R * ln(2S+1) where 2S+1 is the spin multiplicity.
      !! For singlet (mult=1): S_elec = 0
      integer, intent(in) :: spin_multiplicity  !! Electronic spin multiplicity (2S+1)
      real(dp), intent(out) :: S_elec           !! Electronic entropy in cal/(mol*K)

      S_elec = R_CALMOLK*log(real(spin_multiplicity, dp))

   end subroutine compute_electronic_entropy