mirror of https://github.com/pfloos/quack
123 lines
5.1 KiB
Fortran
123 lines
5.1 KiB
Fortran
subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,ENuc,P,T,V,J,K,F,SigC,Z,EqsGF2,dipole)
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! Print one-electron energies and other stuff for qsGF2
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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
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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) :: Conv
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double precision,intent(in) :: thresh
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF2(nBas)
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double precision,intent(in) :: c(nBas)
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas)
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double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas)
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double precision,intent(in) :: Z(nBas),SigC(nBas,nBas)
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double precision,intent(in) :: dipole(ncart)
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! Local variables
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integer :: q,ixyz,HOMO,LUMO
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double precision :: Gap,ET,EV,EJ,Ex,Ec
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double precision,external :: trace_matrix
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! Output variables
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double precision,intent(out) :: EqsGF2
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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 = eGF2(LUMO)-eGF2(HOMO)
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! Compute energies
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ET = trace_matrix(nBas,matmul(P,T))
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EV = trace_matrix(nBas,matmul(P,V))
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
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Ec = 0.50d0*trace_matrix(nBas,matmul(P,SigC))
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EqsGF2 = ET + EV + EJ + Ex + Ec
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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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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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do q=1,nBas
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',q,'|',eHF(q)*HaToeV,'|',SigC(q,q)*HaToeV,'|',Z(q),'|',eGF2(q)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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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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write(*,'(2X,A30,F15.6,A3)') 'qsGF2 HOMO energy:',eGF2(HOMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsGF2 LUMO energy:',eGF2(LUMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsGF2 HOMO-LUMO gap :',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' qsGF2 total energy:',EqsGF2 + ENuc,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsGF2 exchange energy:',Ex,' au'
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write(*,*)'-------------------------------------------'
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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(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' Summary '
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGF2,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A32,1X,F16.10,A3)') ' qsGF2 energy: ',ENuc + EqsGF2,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A35)') ' Dipole moment (Debye) '
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write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(A50)') '-----------------------------------------'
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' qsGF2 MO coefficients'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,nBas,c)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' qsGF2 MO energies'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eGF2)
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write(*,*)
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endif
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end subroutine print_qsGF2
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