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mirror of https://github.com/pfloos/quack synced 2024-12-22 20:35:36 +01:00

more clean up

This commit is contained in:
Pierre-Francois Loos 2021-11-30 09:36:22 +01:00
parent f00215d9ad
commit bde367c451

View File

@ -1,204 +0,0 @@
subroutine print_restricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,Eaux,ExDD,EcDD,ExcDD,E, &
Om,Omx,Omc,Omxc,Omaux,OmxDD,OmcDD,OmxcDD)
! Print individual energies for eDFT calculation
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nEns
double precision,intent(in) :: ENuc
double precision,intent(in) :: Ew
double precision,intent(in) :: ET(nEns)
double precision,intent(in) :: EV(nEns)
double precision,intent(in) :: EJ(nEns)
double precision,intent(in) :: Ex(nEns), Ec(nEns), Exc(nEns)
double precision,intent(in) :: Eaux(nEns)
double precision,intent(in) :: ExDD(nEns), EcDD(nEns), ExcDD(nEns)
double precision,intent(in) :: Omx(nEns), Omc(nEns), Omxc(nEns)
double precision,intent(in) :: Omaux(nEns)
double precision,intent(in) :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
double precision,intent(in) :: E(nEns)
double precision,intent(in) :: Om(nEns)
! Local variables
integer :: iEns
!------------------------------------------------------------------------
! Ensemble energies
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' ENSEMBLE ENERGIES'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew + ENuc,' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Kinetic energy
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' INDIVIDUAL KINETIC ENERGIES'
write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Kinetic energy state ',iEns,': ',ET(iEns),' au'
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Potential energy
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' INDIVIDUAL POTENTIAL ENERGIES'
write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Potential energy state ',iEns,': ',EV(iEns),' au'
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Hartree energy
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' INDIVIDUAL HARTREE ENERGIES'
write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Hartree energy state ',iEns,': ',EJ(iEns),' au'
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Exchange energy
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' INDIVIDUAL EXCHANGE ENERGIES'
write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Exchange energy state ',iEns,': ',Ex(iEns),' au'
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Correlation energy
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' INDIVIDUAL CORRELATION ENERGIES'
write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Correlation energy state ',iEns,': ',Ec(iEns),' au'
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Auxiliary energies
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' AUXILIARY KS ENERGIES'
write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') 'Auxiliary KS energy state ',iEns,': ',Eaux(iEns),' au'
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Compute derivative discontinuities
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' ENSEMBLE DERIVATIVE CONTRIBUTIONS'
write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns
write(*,*)
write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative state ',iEns,': ',ExDD(iEns), ' au'
write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative state ',iEns,': ',EcDD(iEns), ' au'
write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative state ',iEns,': ',ExcDD(iEns),' au'
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Total and Excitation energies
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' EXCITATION ENERGIES FROM AUXILIARY ENERGIES '
write(*,'(A60)') '-------------------------------------------------'
do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Omaux(iEns)+OmxcDD(iEns),' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
write(*,*)
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
write(*,*)
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' EXCITATION ENERGIES FROM INDIVIDUAL ENERGIES '
write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
end do
write(*,'(A60)') '-------------------------------------------------'
do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns), ' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
write(*,*)
end do
write(*,'(A60)') '-------------------------------------------------'
do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV, ' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns)*HaToeV, ' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
write(*,*)
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
end subroutine print_restricted_individual_energy