mirror of https://github.com/pfloos/quack
plotting routines
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7efca56054
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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T F F F F F
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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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F F F F F T
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F F F T F F
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# * unrestricted version available
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@ -11,7 +11,7 @@
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# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
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256 0.00001 T 5 F 0.0 F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 F 0.1 F F
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256 0.00001 T 5 F 0.0 F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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@ -149,6 +149,8 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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end if
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call GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
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! Compute the RPA correlation energy based on the G0T0eh quasiparticle energies
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,Aph)
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@ -1,9 +1,12 @@
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subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
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! Compute the graphical solution of the QP equation
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implicit none
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include 'parameters.h'
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! Iput variables
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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@ -20,6 +23,7 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
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double precision,intent(in) :: eGTlin(nBas)
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! Local variables
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integer :: p
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integer :: nIt
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integer,parameter :: maxIt = 64
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@ -34,10 +38,8 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
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double precision,intent(out) :: eGT(nBas)
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double precision,intent(out) :: Z(nBas)
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sigC = 0d0
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dsigC = 0d0
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! Run Newton's algorithm to find the root
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do p=nC+1,nBas-nR
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write(*,*) '-----------------'
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@ -51,16 +53,16 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
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do while (abs(f) > thresh .and. nIt < maxIt)
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nIt = nIt + 1
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nIt = nIt + 1
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sigC = GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR)
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dsigC = GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR)
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f = w - eHF(p) - sigC
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df = 1d0/(1d0 - dsigC)
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sigC = GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR)
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dsigC = GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR)
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f = w - eHF(p) - sigC
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df = 1d0/(1d0 - dsigC)
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w = w - df*f
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w = w - df*f
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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
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end do
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@ -73,6 +75,7 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
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eGT(p) = w
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Z(p) = df
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write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGT(p)*HaToeV
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write(*,*)
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@ -0,0 +1,98 @@
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subroutine GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
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! Dump several GTeh quantities for external plotting
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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) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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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) :: Om(nS)
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double precision,intent(in) :: rhoL(nBas,nBas,nS)
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double precision,intent(in) :: rhoR(nBas,nBas,nS)
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! Local variables
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integer :: p,g
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integer :: nGrid
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double precision :: wmin,wmax,dw
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double precision,external :: GTeh_SigC,GTeh_dSigC
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double precision,allocatable :: w(:)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: S(:,:)
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! Construct grid
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nGrid = 1000
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allocate(w(nGrid),SigC(nBas,nGrid),Z(nBas,nGrid),S(nBas,nGrid))
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! Initialize
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SigC(:,:) = 0d0
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Z(:,:) = 0d0
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! Minimum and maximum frequency values
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wmin = -5d0
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wmax = +5d0
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dw = (wmax - wmin)/dble(ngrid)
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do g=1,nGrid
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w(g) = wmin + dble(g)*dw
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enddo
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! Occupied part of the self-energy and renormalization factor
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do g=1,nGrid
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do p=nC+1,nBas-nR
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SigC(p,g) = GTeh_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR)
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Z(p,g) = GTeh_dSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR)
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end do
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end do
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Z(:,:) = 1d0/(1d0 + Z(:,:))
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! Compute spectral function
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do g=1,nGrid
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do p=nC+1,nBas-nR
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S(p,g) = eta/((w(g) - eHF(p) - SigC(p,g))**2 + eta**2)
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enddo
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enddo
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S(:,:) = S(:,:)/pi
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! Dump quantities in files as a function of w
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open(unit=8 ,file='GTeh_SigC.dat')
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open(unit=9 ,file='GTeh_freq.dat')
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open(unit=10 ,file='GTeh_Z.dat')
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open(unit=11 ,file='GTeh_A.dat')
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do g=1,nGrid
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write(8 ,*) w(g)*HaToeV,(SigC(p,g)*HaToeV,p=nC+1,nBas-nR)
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write(9 ,*) w(g)*HaToeV,((w(g)-eHF(p))*HaToeV,p=nC+1,nBas-nR)
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write(10,*) w(g)*HaToeV,(Z(p,g),p=nC+1,nBas-nR)
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write(11,*) w(g)*HaToeV,(S(p,g),p=nC+1,nBas-nR)
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enddo
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! Closing files
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close(unit=8)
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close(unit=9)
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close(unit=10)
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close(unit=11)
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end subroutine
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@ -48,9 +48,9 @@ subroutine print_G0T0pp(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0pp HOMO energy (eV) =',eGT(HOMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0pp LUMO energy (eV) =',eGT(LUMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0pp HOMO-LUMO gap (eV) =',Gap*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0pp HOMO energy =',eGT(HOMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0pp LUMO energy =',eGT(LUMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0pp HOMO-LUMO gap =',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp correlation energy (singlet) =',EcRPA(1),' au'
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write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp correlation energy (triplet) =',EcRPA(2),' au'
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@ -140,6 +140,8 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
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end if
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call GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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! Compute the RPA correlation energy
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
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@ -13,6 +13,7 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: Om(nS)
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@ -55,7 +56,7 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
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sigC = GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho)
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dsigC = GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho)
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f = w - eHF(p) - SigC
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f = w - eHF(p) - sigC
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df = 1d0/(1d0 - dsigC)
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w = w - df*f
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@ -0,0 +1,97 @@
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subroutine GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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! Dump several GW quantities for external plotting
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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) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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integer :: p,g
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integer :: nGrid
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double precision :: wmin,wmax,dw
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double precision,external :: GW_SigC,GW_dSigC
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double precision,allocatable :: w(:)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: S(:,:)
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! Construct grid
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nGrid = 1000
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allocate(w(nGrid),SigC(nBas,nGrid),Z(nBas,nGrid),S(nBas,nGrid))
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! Initialize
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SigC(:,:) = 0d0
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Z(:,:) = 0d0
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! Minimum and maximum frequency values
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wmin = -5d0
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wmax = +5d0
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dw = (wmax - wmin)/dble(ngrid)
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do g=1,nGrid
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w(g) = wmin + dble(g)*dw
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enddo
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! Occupied part of the self-energy and renormalization factor
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do g=1,nGrid
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do p=nC+1,nBas-nR
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SigC(p,g) = GW_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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Z(p,g) = GW_dSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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end do
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end do
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Z(:,:) = 1d0/(1d0 + Z(:,:))
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! Compute spectral function
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do g=1,nGrid
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do p=nC+1,nBas-nR
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S(p,g) = eta/((w(g) - eHF(p) - SigC(p,g))**2 + eta**2)
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enddo
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enddo
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S(:,:) = S(:,:)/pi
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! Dump quantities in files as a function of w
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open(unit=8 ,file='GW_SigC.dat')
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open(unit=9 ,file='GW_freq.dat')
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open(unit=10 ,file='GW_Z.dat')
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open(unit=11 ,file='GW_A.dat')
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do g=1,nGrid
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write(8 ,*) w(g)*HaToeV,(SigC(p,g)*HaToeV,p=nC+1,nBas-nR)
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write(9 ,*) w(g)*HaToeV,((w(g)-eHF(p))*HaToeV,p=nC+1,nBas-nR)
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write(10,*) w(g)*HaToeV,(Z(p,g),p=nC+1,nBas-nR)
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write(11,*) w(g)*HaToeV,(S(p,g),p=nC+1,nBas-nR)
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enddo
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! Closing files
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close(unit=8)
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close(unit=9)
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close(unit=10)
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close(unit=11)
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end subroutine
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