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fix print in QP search
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@ -41,9 +41,9 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
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! Run Newton's algorithm to find the root
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write(*,*)'------------------------------------'
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write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GTeh (eV)','Z'
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write(*,*)'------------------------------------'
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write(*,*)'-----------------------------------------------------'
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write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GTehlin (eV)','e_GTehlin (eV)','Z'
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write(*,*)'-----------------------------------------------------'
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do p=nC+1,nBas-nR
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@ -66,20 +66,20 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
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if(nIt == maxIt) then
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eGT(p) = eGTlin(p)
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write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGT(p)*HaToeV,Z(p),'Cvg Failed!'
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGTlin(p)*HaToeV,eGT(p)*HaToeV,Z(p),'Cvg Failed!'
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else
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eGT(p) = w
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Z(p) = df
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write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGT(p)*HaToeV,Z(p)
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,eGTlin(p)*HaToeV,eGT(p)*HaToeV,Z(p)
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end if
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end do
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write(*,*)'------------------------------------'
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write(*,*)'-----------------------------------------------------'
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write(*,*)
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end subroutine
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@ -46,10 +46,9 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
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! Run Newton's algorithm to find the root
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write(*,*)'------------------------------------'
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write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GTpp (eV)','Z'
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write(*,*)'------------------------------------'
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write(*,*)'-----------------------------------------------------'
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write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GTpplin (eV)','e_GTpplin (eV)','Z'
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write(*,*)'-----------------------------------------------------'
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do p=nC+1,nBas-nR
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@ -72,20 +71,20 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
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if(nIt == maxIt) then
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eGT(p) = eGTlin(p)
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write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGT(p)*HaToeV,Z(p),'Cvg Failed!'
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGTlin(p)*HaToeV,eGT(p)*HaToeV,Z(p),'Cvg Failed!'
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else
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eGT(p) = w
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Z(p) = df
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write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGT(p)*HaToeV,Z(p)
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,eGTlin(p)*HaToeV,eGT(p)*HaToeV,Z(p)
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end if
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end do
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write(*,*)'------------------------------------'
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write(*,*)'-----------------------------------------------------'
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write(*,*)
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end subroutine
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@ -39,9 +39,9 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
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! Run Newton's algorithm to find the root
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write(*,*)'------------------------------------'
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write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GW (eV)','Z'
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write(*,*)'------------------------------------'
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write(*,*)'-----------------------------------------------------'
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write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GWlin (eV)','e_GW (eV)','Z'
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write(*,*)'-----------------------------------------------------'
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do p=nC+1,nBas-nR
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@ -65,20 +65,20 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
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if(nIt == maxIt) then
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eGW(p) = eGWlin(p)
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write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGW(p)*HaToeV,Z(p),'Cvg Failed!'
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGWlin(p)*HaToeV,eGW(p)*HaToeV,Z(p),'Cvg Failed!'
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else
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eGW(p) = w
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Z(p) = df
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write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGW(p)*HaToeV,Z(p)
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,eGWlin(p)*HaToeV,eGW(p)*HaToeV,Z(p)
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end if
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end do
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write(*,*)'------------------------------------'
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write(*,*)'-----------------------------------------------------'
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write(*,*)
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end subroutine
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