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https://github.com/pfloos/quack
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103 lines
5.1 KiB
Fortran
103 lines
5.1 KiB
Fortran
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subroutine print_KS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
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! Print one- and two-electron energies and other stuff for KS calculation
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: eps(nBas,nspin)
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double precision,intent(in) :: c(nBas,nBas,nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ET(nspin)
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double precision,intent(in) :: EV(nspin)
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double precision,intent(in) :: EJ(nsp)
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double precision,intent(in) :: Ex(nspin)
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double precision,intent(in) :: Ec(nsp)
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double precision,intent(in) :: Ew
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integer :: HOMO(nspin)
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integer :: LUMO(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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HOMO(:) = nO(:)
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LUMO(:) = HOMO(:) + 1
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Gap(1) = eps(LUMO(1),1) - eps(HOMO(1),1)
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Gap(2) = eps(LUMO(2),2) - eps(HOMO(2),2)
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! Dump results
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write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40)') ' Summary '
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',sum(ET(:)) + sum(EV(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy: ',ET(1) + EV(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy: ',ET(2) + EV(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',sum(ET(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy: ',ET(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy: ',ET(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',sum(EV(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron a energy: ',sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1) + Ec(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2) + Ec(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2) + Ec(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',sum(EJ(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb aa energy: ',EJ(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb bb energy: ',EJ(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',sum(Ec(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',Ec(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',Ew,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kohn-Sham energy: ',Ew + ENuc,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6,A3)') ' KS HOMO a energy:',eps(HOMO(1),1)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS LUMO a energy:',eps(LUMO(1),1)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6,A3)') ' KS HOMO b energy:',eps(HOMO(2),2)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS LUMO b energy:',eps(LUMO(2),2)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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! Print results
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') 'Kohn-Sham spin-up orbital coefficients '
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write(*,'(A50)') '-----------------------------------------'
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call matout(nBas,nBas,c(:,:,1))
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') 'Kohn-Sham spin-down orbital coefficients '
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write(*,'(A50)') '-----------------------------------------'
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call matout(nBas,nBas,c(:,:,2))
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' Kohn-Sham spin-up orbital energies '
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eps(:,1))
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' Kohn-Sham spin-down orbital energies '
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eps(:,2))
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write(*,*)
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end subroutine print_KS
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