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quack/src/GF/print_qsUGF2.f90

179 lines
8.9 KiB
Fortran
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subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K, &
ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,SigC,Z,dipole)
! Print one-electron energies and other stuff for qsUGF2
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nSCF
double precision,intent(in) :: ENuc
double precision,intent(in) :: ET(nspin)
double precision,intent(in) :: EV(nspin)
double precision,intent(in) :: EJ(nsp)
double precision,intent(in) :: Ex(nspin)
double precision,intent(in) :: Ec(nsp)
double precision,intent(in) :: EqsGF2
double precision,intent(in) :: Conv
double precision,intent(in) :: thresh
double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: eGF2(nBas,nspin)
double precision,intent(in) :: cGF2(nBas,nBas,nspin)
double precision,intent(in) :: PGF2(nBas,nBas,nspin)
double precision,intent(in) :: Ov(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: J(nBas,nBas,nspin)
double precision,intent(in) :: K(nBas,nBas,nspin)
double precision,intent(in) :: SigC(nBas,nBas,nspin)
double precision,intent(in) :: Z(nBas,nspin)
double precision,intent(in) :: dipole(ncart)
! Local variables
integer :: p
integer :: ispin,ixyz
double precision :: HOMO(nspin)
double precision :: LUMO(nspin)
double precision :: Gap(nspin)
double precision :: S_exact,S2_exact
double precision :: S,S2
double precision,external :: trace_matrix
! HOMO and LUMO
do ispin=1,nspin
if(nO(ispin) > 0) then
HOMO(ispin) = eGF2(nO(ispin),ispin)
LUMO(ispin) = eGF2(nO(ispin)+1,ispin)
Gap(ispin) = LUMO(ispin) - HOMO(ispin)
else
HOMO(ispin) = 0d0
LUMO(ispin) = eGF2(1,ispin)
Gap(ispin) = 0d0
end if
end do
S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
S2 = S2_exact + nO(2) - sum(matmul(transpose(cGF2(:,1:nO(1),1)),matmul(Ov,cGF2(:,1:nO(2),2)))**2)
S_exact = 0.5d0*dble(nO(1) - nO(2))
S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
! Dump results
write(*,*)'----------------------------------------------------------------'// &
'----------------------------------------------------------------'
if(nSCF < 10) then
write(*,'(1X,A21,I1,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation'
else
write(*,'(1X,A21,I2,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation'
end if
write(*,*)'----------------------------------------------------------------'// &
'----------------------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'----------------------------------------------------------------'// &
'----------------------------------------------------------------'
do p=1,nBas
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,p,1)*HaToeV,SigC(p,p,2)*HaToeV,'|', &
Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|'
end do
write(*,*)'----------------------------------------------------------------'// &
'----------------------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'----------------------------------------------------------------'// &
'----------------------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'----------------------------------------------------------------'// &
'----------------------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 total energy:',ENuc + EqsGF2,' au'
write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 exchange energy:',sum(Ex(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 correlation energy:',sum(Ec(:)),' au'
write(*,*)'----------------------------------------------------------------'// &
'----------------------------------------------------------------'
write(*,*)
! Dump results for final iteration
if(Conv < thresh) then
write(*,*)
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40)') ' Summary '
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',sum(ET(:)) + sum(EV(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy: ',ET(1) + EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy: ',ET(2) + EV(2),' au'
write(*,*)
write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',sum(ET(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy: ',ET(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy: ',ET(2),' au'
write(*,*)
write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',sum(EV(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1) + Ec(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2) + Ec(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2) + Ec(3),' au'
write(*,*)
write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EJ(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EJ(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EJ(3),' au'
write(*,*)
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au'
write(*,*)
write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',sum(Ec(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',Ec(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGF2,' au'
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A40,1X,F16.10,A3)') ' qsUGF2 energy: ',ENuc + EqsGF2,' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0
write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0
write(*,'(A40,F13.6)') ' <S**2> (exact) :',S2_exact
write(*,'(A40,F13.6)') ' <S**2> :',S2
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A45)') ' Dipole moment (Debye) '
write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
! Print orbitals
write(*,'(A50)') '-----------------------------------------'
write(*,'(A50)') 'qsUGF2 spin-up orbital coefficients '
write(*,'(A50)') '-----------------------------------------'
call matout(nBas,nBas,cGF2(:,:,1))
write(*,*)
write(*,'(A50)') '-----------------------------------------'
write(*,'(A50)') 'qsUGF2 spin-down orbital coefficients '
write(*,'(A50)') '-----------------------------------------'
call matout(nBas,nBas,cGF2(:,:,2))
write(*,*)
end if
end subroutine
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