mirror of
https://github.com/pfloos/quack
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121 lines
5.1 KiB
Fortran
121 lines
5.1 KiB
Fortran
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subroutine print_qsGTeh(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole)
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! Print one-electron energies and other stuff for qsGTeh
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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) :: ET
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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double precision,intent(in) :: Ex
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double precision,intent(in) :: EcGM
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double precision,intent(in) :: EcRPA(nspin)
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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) :: eGT(nBas)
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double precision,intent(in) :: c(nBas)
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double precision,intent(in) :: SigC(nBas,nBas)
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double precision,intent(in) :: Z(nBas)
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double precision,intent(in) :: dipole(ncart)
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! Local variables
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integer :: p,ixyz,HOMO,LUMO
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double precision :: Gap
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double precision,external :: trace_matrix
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! Output variables
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double precision,intent(out) :: EqsGT
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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 = eGT(LUMO)-eGT(HOMO)
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! Compute energies
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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,A3,I1,A12)')' Self-consistent qsG',nSCF,'Teh',nSCF,' calculation'
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else
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write(*,'(1X,A21,I2,A3,I2,A12)')' Self-consistent qsG',nSCF,'Teh',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_T (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do p=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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'|',p,'|',eHF(p)*HaToeV,'|',SigC(p,p)*HaToeV,'|',Z(p),'|',eGT(p)*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,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'qsGTeh HOMO energy:',eGT(HOMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsGTeh LUMO energy:',eGT(LUMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsGTeh HOMO-LUMO gap :',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' qsGTeh total energy:',ENuc + EqsGT,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsGTeh exchange energy:',Ex,' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@qsGTeh correlation energy:',EcGM,' au'
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write(*,'(2X,A30,F15.6,A3)') 'ppRPA@qsGTeh correlation energy:',sum(EcRPA(:)),' 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: ',EcGM,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGT,' 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)') ' qsGTeh energy: ',ENuc + EqsGT,' 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)') ' qsGTeh 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)') ' qsGTeh MO energies'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eGT)
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write(*,*)
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endif
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end subroutine
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