mirror of
https://github.com/pfloos/quack
synced 2024-12-24 21:33:45 +01:00
205 lines
9.4 KiB
Fortran
205 lines
9.4 KiB
Fortran
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subroutine print_qsUGW(nBas,nO,Ov,nSCF,Conv,thresh,eGW,cGW,PGW,T,V,J,K,ENuc,EHF,SigC,Z,EcRPA,dipole)
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! Print one-electron energies and other stuff for qsUGW
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implicit none
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include 'parameters.h'
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! Input variables
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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) :: Ov(nBas,nBas)
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integer,intent(in) :: nSCF
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EHF
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: Conv
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double precision,intent(in) :: thresh
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double precision,intent(in) :: eGW(nBas,nspin)
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double precision,intent(in) :: cGW(nBas,nBas,nspin)
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double precision,intent(in) :: PGW(nBas,nBas,nspin)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: J(nBas,nBas,nspin)
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double precision,intent(in) :: K(nBas,nBas,nspin)
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double precision,intent(in) :: SigC(nBas,nBas,nspin)
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double precision,intent(in) :: Z(nBas,nspin)
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double precision,intent(in) :: dipole(ncart)
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! Local variables
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integer :: p
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integer :: ispin,ixyz
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double precision :: HOMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: Ec(nsp)
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double precision :: EqsGW
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double precision :: S_exact,S2_exact
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double precision :: S,S2
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double precision,external :: trace_matrix
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! HOMO and LUMO
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do ispin=1,nspin
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if(nO(ispin) > 0) then
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HOMO(ispin) = eGW(nO(ispin),ispin)
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LUMO(ispin) = eGW(nO(ispin)+1,ispin)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = eGW(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
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S2 = S2_exact + nO(2) - sum(matmul(transpose(cGW(:,1:nO(1),1)),matmul(Ov,cGW(:,1:nO(2),2)))**2)
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S_exact = 0.5d0*dble(nO(1) - nO(2))
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S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
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!------------------------------------------------------------------------
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! Compute total energy
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!------------------------------------------------------------------------
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! Kinetic energy
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do ispin=1,nspin
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ET(ispin) = trace_matrix(nBas,matmul(PGW(:,:,ispin),T(:,:)))
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end do
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! Potential energy
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do ispin=1,nspin
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EV(ispin) = trace_matrix(nBas,matmul(PGW(:,:,ispin),V(:,:)))
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end do
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! Coulomb energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(PGW(:,:,1),J(:,:,1)))
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EJ(2) = trace_matrix(nBas,matmul(PGW(:,:,1),J(:,:,2)))
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EJ(3) = 0.5d0*trace_matrix(nBas,matmul(PGW(:,:,2),J(:,:,2)))
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! Exchange energy
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do ispin=1,nspin
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Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(PGW(:,:,ispin),K(:,:,ispin)))
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end do
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! Correlation energy
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Ec(1) = 0.5d0*trace_matrix(nBas,matmul(PGW(:,:,1),SigC(:,:,1)))
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Ec(2) = trace_matrix(nBas,matmul(PGW(:,:,1),SigC(:,:,2)))
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Ec(3) = 0.5d0*trace_matrix(nBas,matmul(PGW(:,:,2),SigC(:,:,2)))
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! Total energy
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EqsGW = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:))
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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if(nSCF < 10) then
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write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
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else
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write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
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endif
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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'|',p,'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|',SigC(p,p,1)*HaToeV,SigC(p,p,2)*HaToeV,'|', &
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Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'qsGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsGW LUMO energy (eV):',minval(LUMO(:))*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'qsGW total energy =',EqsGW + ENuc
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write(*,'(2X,A30,F15.6)') 'qsGW exchange energy =',sum(Ex(:))
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write(*,'(2X,A30,F15.6)') 'qsGW correlation energy =',sum(Ec(:))
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write(*,'(2X,A30,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)
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! Dump results for final iteration
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if(Conv < thresh) then
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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(*,*)
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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(*,*)
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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 energy: ',sum(EJ(:)) + sum(Ex(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2),' au'
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write(*,*)
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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(*,*)
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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(*,*)
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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: ',EqsGW,' 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)') ' qsUGW energy: ',EqsGW + ENuc,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0
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write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0
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write(*,'(A40,F13.6)') ' <S**2> (exact) :',S2_exact
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write(*,'(A40,F13.6)') ' <S**2> :',S2
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A45)') ' Dipole moment (Debye) '
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write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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endif
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end subroutine print_qsUGW
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