2020-10-21 12:09:18 +02:00
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subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcRPA,EqsGW)
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2019-03-19 10:13:33 +01:00
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! Print one-electron energies and other stuff for qsGW
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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,nO,nSCF
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2020-10-21 12:09:18 +02:00
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double precision,intent(in) :: ENuc,EcRPA,Conv,thresh
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2019-03-19 10:13:33 +01:00
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double precision,intent(in) :: eHF(nBas),eGW(nBas),c(nBas),P(nBas,nBas)
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2020-10-06 14:24:54 +02:00
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double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas)
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2019-03-19 10:13:33 +01:00
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double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas)
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2020-01-15 22:29:43 +01:00
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double precision,intent(in) :: Z(nBas),SigC(nBas,nBas)
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2019-03-19 10:13:33 +01:00
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! Local variables
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integer :: x,HOMO,LUMO
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2019-09-23 13:31:01 +02:00
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double precision :: Gap,ET,EV,EJ,Ex,Ec
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2019-03-19 10:13:33 +01:00
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double precision,external :: trace_matrix
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2019-09-23 13:31:01 +02:00
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! Output variables
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double precision,intent(out) :: EqsGW
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2019-03-19 10:13:33 +01:00
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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 = eGW(LUMO)-eGW(HOMO)
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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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2019-03-19 11:21:34 +01:00
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Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
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2020-10-21 12:09:18 +02:00
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Ec = 0.5d0*trace_matrix(nBas,matmul(P,SigC))
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2020-01-15 22:29:43 +01:00
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EqsGW = ET + EV + EJ + Ex + Ec
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2019-03-19 10:13:33 +01:00
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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)','|','e_QP-e_HF (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do x=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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'|',x,'|',eHF(x)*HaToeV,'|',(eGW(x)-eHF(x))*HaToeV,'|',Z(x),'|',eGW(x)*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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2019-09-26 22:46:32 +02:00
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write(*,'(2X,A30,F15.6)') 'qsGW HOMO energy (eV):',eGW(HOMO)*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsGW LUMO energy (eV):',eGW(LUMO)*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsGW HOMO-LUMO gap (eV):',Gap*HaToeV
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2019-03-19 10:13:33 +01:00
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write(*,*)'-------------------------------------------'
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2019-09-26 22:46:32 +02:00
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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 =',Ex
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write(*,'(2X,A30,F15.6)') 'qsGW correlation energy =',Ec
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2020-09-24 11:56:06 +02:00
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write(*,'(2X,A30,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
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2019-03-19 10:13:33 +01:00
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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)') ' One-electron energy ',ET + EV
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write(*,'(A32,1X,F16.10)') ' Kinetic energy ',ET
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write(*,'(A32,1X,F16.10)') ' Potential energy ',EV
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10)') ' Two-electron energy ',EJ + Ex
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write(*,'(A32,1X,F16.10)') ' Coulomb energy ',EJ
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write(*,'(A32,1X,F16.10)') ' Exchange energy ',Ex
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write(*,'(A32,1X,F16.10)') ' Correlation energy ',Ec
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10)') ' Electronic energy ',EqsGW
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write(*,'(A32,1X,F16.10)') ' Nuclear repulsion ',ENuc
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write(*,'(A32,1X,F16.10)') ' qsGW energy ',ENuc + EqsGW
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write(*,'(A50)') '---------------------------------------'
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' qsGW 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)') ' qsGW MO energies'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eGW)
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write(*,*)
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endif
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end subroutine print_qsGW
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