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Merge branch 'master' of github.com:pfloos/quack

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Clotilde Marut 2022-01-06 11:35:57 +01:00
commit 7fb569aa49
2 changed files with 46 additions and 21 deletions
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64
src/eDFT/print_unrestricted_individual_energy.f90
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@ -1,4 +1,5 @@
subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,ExDD,EcDD,E,Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD)
subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, &
Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD)
! Print individual energies for eDFT calculation
@ -7,26 +8,29 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux
! Input variables
integer,intent(in) :: nEns
double precision,intent(in) :: ENuc
double precision,intent(in) :: Ew
double precision,intent(in) :: ET(nspin,nEns)
double precision,intent(in) :: EV(nspin,nEns)
double precision,intent(in) :: EH(nsp,nEns)
double precision,intent(in) :: Ex(nspin,nEns)
double precision,intent(in) :: Ec(nsp,nEns)
double precision,intent(in) :: Eaux(nspin,nEns)
double precision,intent(in) :: ExDD(nspin,nEns)
double precision,intent(in) :: EcDD(nsp,nEns)
double precision,intent(in) :: E(nEns)
integer,intent(in) :: nEns
double precision,intent(in) :: ENuc
double precision,intent(in) :: Ew
double precision,intent(in) :: ET(nspin,nEns)
double precision,intent(in) :: EV(nspin,nEns)
double precision,intent(in) :: EH(nsp,nEns)
double precision,intent(in) :: Ex(nspin,nEns)
double precision,intent(in) :: Ec(nsp,nEns)
double precision,intent(in) :: Eaux(nspin,nEns)
double precision :: LZH(nsp)
double precision :: LZx(nspin)
double precision :: LZc(nsp)
double precision,intent(in) :: ExDD(nspin,nEns)
double precision,intent(in) :: EcDD(nsp,nEns)
double precision,intent(in) :: E(nEns)
double precision,intent(in) :: OmH(nEns)
double precision,intent(in) :: Omx(nEns)
double precision,intent(in) :: Omc(nEns)
double precision,intent(in) :: Omaux(nEns)
double precision,intent(in) :: OmxDD(nEns)
double precision,intent(in) :: OmcDD(nEns)
double precision,intent(in) :: Om(nEns)
double precision,intent(in) :: OmH(nEns)
double precision,intent(in) :: Omx(nEns)
double precision,intent(in) :: Omc(nEns)
double precision,intent(in) :: Omaux(nEns)
double precision,intent(in) :: OmxDD(nEns)
double precision,intent(in) :: OmcDD(nEns)
double precision,intent(in) :: Om(nEns)
! Local variables
@ -134,6 +138,26 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Print Levy-Zahariev shifts
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' LEVY-ZAHARIEV SHIFTS CONTRIBUTIONS'
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
write(*,'(A40,F16.10,A3)') ' H Levy-Zahariev shift: ',sum(LZH(:)),' au'
write(*,'(A40,F16.10,A3)') ' x Levy-Zahariev shift: ',sum(LZx(:)),' au'
write(*,'(A40,F16.10,A3)') ' c Levy-Zahariev shift: ',sum(LZc(:)),' au'
write(*,'(A40,F16.10,A3)') ' Hxc Levy-Zahariev shift: ',sum(LZH(:))+sum(LZx(:))+sum(LZx(:)),' au'
write(*,*)
write(*,'(A40,F16.10,A3)') ' H Levy-Zahariev shift: ',sum(LZH(:))*HaToeV,' eV'
write(*,'(A40,F16.10,A3)') ' x Levy-Zahariev shift: ',sum(LZx(:))*HaToeV,' eV'
write(*,'(A40,F16.10,A3)') ' c Levy-Zahariev shift: ',sum(LZc(:))*HaToeV,' eV'
write(*,'(A40,F16.10,A3)') ' Hxc Levy-Zahariev shift: ',(sum(LZH(:))+sum(LZx(:))+sum(LZx(:)))*HaToeV,' eV'
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Compute derivative discontinuities
!------------------------------------------------------------------------

3
src/eDFT/unrestricted_individual_energy.f90
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@ -224,6 +224,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
! Dump results
!------------------------------------------------------------------------
call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,ExDD,EcDD,E,Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD)
call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, &
Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD)
end subroutine unrestricted_individual_energy