diff --git a/input/options b/input/options index f2119d9..0b1a49b 100644 --- a/input/options +++ b/input/options @@ -9,9 +9,9 @@ # GF: maxSCF thresh DIIS n_diis lin eta renorm reg 256 0.00001 T 5 T 0.0 0 F # GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg - 256 0.00001 T 5 F 0.0 F F + 256 0.00001 T 5 T 0.0 F F # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg - 256 0.00001 T 5 F 0.0 F F + 256 0.00001 T 5 T 0.0 F F # ACFDT: AC Kx XBS F F T # BSE: phBSE phBSE2 ppBSE dBSE dTDA diff --git a/src/GF/G0F2.f90 b/src/GF/G0F2.f90 index e32a9ca..f223287 100644 --- a/src/GF/G0F2.f90 +++ b/src/GF/G0F2.f90 @@ -35,7 +35,6 @@ subroutine G0F2(dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regu double precision :: Ec double precision :: EcBSE(nspin) double precision,allocatable :: eGF(:) - double precision,allocatable :: eGFlin(:) double precision,allocatable :: SigC(:) double precision,allocatable :: Z(:) @@ -49,7 +48,7 @@ subroutine G0F2(dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regu ! Memory allocation - allocate(SigC(nBas),Z(nBas),eGF(nBas),eGFlin(nBas)) + allocate(SigC(nBas),Z(nBas),eGF(nBas)) if(linearize) then @@ -69,20 +68,17 @@ subroutine G0F2(dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regu call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,eHF,ERI,SigC,Z) end if - - eGFlin(:) = eHF(:) + Z(:)*SigC(:) if(linearize) then - eGF(:) = eGFlin(:) + eGF(:) = eHF(:) + Z(:)*SigC(:) - else + else write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) - call QP_graph_GF2(eta,nBas,nC,nO,nV,nR,eHF,eGFlin,ERI,eGF) - + call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGF) end if diff --git a/src/GF/QP_graph_GF2.f90 b/src/GF/GF2_QP_graph.f90 similarity index 77% rename from src/GF/QP_graph_GF2.f90 rename to src/GF/GF2_QP_graph.f90 index 2e273cf..9899a46 100644 --- a/src/GF/QP_graph_GF2.f90 +++ b/src/GF/GF2_QP_graph.f90 @@ -1,4 +1,4 @@ -subroutine QP_graph_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2lin,ERI,eGF2) +subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,ERI,eGF) ! Compute the graphical solution of the GF2 QP equation @@ -10,7 +10,6 @@ subroutine QP_graph_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2lin,ERI,eGF2) double precision,intent(in) :: eta integer,intent(in) :: nBas,nC,nO,nV,nR,nS double precision,intent(in) :: eHF(nBas) - double precision,intent(in) :: eGF2lin(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables @@ -19,14 +18,14 @@ subroutine QP_graph_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2lin,ERI,eGF2) integer :: nIt integer,parameter :: maxIt = 64 double precision,parameter :: thresh = 1d-6 - double precision,external :: SigmaC_GF2,dSigmaC_GF2 + double precision,external :: GF2_SigC,GF2_dSigC double precision :: sigC,dsigC double precision :: f,df double precision :: w ! Output variables - double precision,intent(out) :: eGF2(nBas) + double precision,intent(out) :: eGF(nBas) ! Run Newton's algorithm to find the root @@ -37,7 +36,7 @@ subroutine QP_graph_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2lin,ERI,eGF2) write(*,'(A10,I3)') 'Orbital ',p write(*,*) '-----------------' - w = eGF2lin(p) + w = eHF(p) nIt = 0 f = 1d0 write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f @@ -46,8 +45,8 @@ subroutine QP_graph_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2lin,ERI,eGF2) nIt = nIt + 1 - sigC = SigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) - dsigC = dSigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) + sigC = GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) + dsigC = GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) f = w - eHF(p) - sigC df = 1d0 - dsigC @@ -64,9 +63,9 @@ subroutine QP_graph_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2lin,ERI,eGF2) else - eGF2(p) = w + eGF(p) = w - write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGF2(p)*HaToeV + write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGF(p)*HaToeV write(*,*) end if diff --git a/src/GF/SigmaC_GF2.f90 b/src/GF/GF2_SigC.f90 similarity index 74% rename from src/GF/SigmaC_GF2.f90 rename to src/GF/GF2_SigC.f90 index 0fa97aa..193f6fc 100644 --- a/src/GF/SigmaC_GF2.f90 +++ b/src/GF/GF2_SigC.f90 @@ -1,4 +1,4 @@ -double precision function SigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) +double precision function GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) ! Compute diagonal of the correlation part of the self-energy @@ -19,7 +19,7 @@ double precision function SigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) integer :: i,j,a,b double precision :: eps - SigmaC_GF2 = 0d0 + GF2_SigC = 0d0 ! Occupied part of the correlation self-energy @@ -28,7 +28,7 @@ double precision function SigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) do a=nO+1,nBas-nR eps = w + eHF(a) - eHF(i) - eHF(j) - SigmaC_GF2 = SigmaC_GF2 + (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*eps/(eps**2 + eta**2) + GF2_SigC = GF2_SigC + (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*eps/(eps**2 + eta**2) end do end do @@ -41,7 +41,7 @@ double precision function SigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) do b=nO+1,nBas-nR eps = w + eHF(i) - eHF(a) - eHF(b) - SigmaC_GF2 = SigmaC_GF2 + (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*eps/(eps**2 + eta**2) + GF2_SigC = GF2_SigC + (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*eps/(eps**2 + eta**2) end do end do diff --git a/src/GF/dSigmaC_GF2.f90 b/src/GF/GF2_dSigC.f90 similarity index 72% rename from src/GF/dSigmaC_GF2.f90 rename to src/GF/GF2_dSigC.f90 index e0c3109..6d24dfb 100644 --- a/src/GF/dSigmaC_GF2.f90 +++ b/src/GF/GF2_dSigC.f90 @@ -1,4 +1,4 @@ -double precision function dSigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) +double precision function GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) ! Compute diagonal of the correlation part of the self-energy @@ -21,7 +21,7 @@ double precision function dSigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) ! Initialize - dSigmaC_GF2 = 0d0 + GF2_dSigC = 0d0 ! Occupied part of the correlation self-energy @@ -30,7 +30,7 @@ double precision function dSigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) do a=nO+1,nBas-nR eps = w + eHF(a) - eHF(i) - eHF(j) - dSigmaC_GF2 = dSigmaC_GF2 - (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 + GF2_dSigC = GF2_dSigC - (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do @@ -43,7 +43,7 @@ double precision function dSigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) do b=nO+1,nBas-nR eps = w + eHF(i) - eHF(a) - eHF(b) - dSigmaC_GF2 = dSigmaC_GF2 - (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 + GF2_dSigC = GF2_dSigC - (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do diff --git a/src/GF/evGF2.f90 b/src/GF/evGF2.f90 index 75feffa..bf85965 100644 --- a/src/GF/evGF2.f90 +++ b/src/GF/evGF2.f90 @@ -90,14 +90,19 @@ subroutine evGF2(dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,tr end if + ! Solve the quasi-particle equation + if(linearize) then - - eGF(:) = eHF(:) + Z(:)*SigC(:) - - else - + eGF(:) = eHF(:) + SigC(:) - + + else + + write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' + write(*,*) + + call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGF) + end if Conv = maxval(abs(eGF - eOld)) diff --git a/src/GT/G0T0eh.f90 b/src/GT/G0T0eh.f90 index bcd1a48..11b22f1 100644 --- a/src/GT/G0T0eh.f90 +++ b/src/GT/G0T0eh.f90 @@ -62,7 +62,6 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE, double precision,allocatable :: rhoR(:,:,:,:) double precision,allocatable :: eGT(:) - double precision,allocatable :: eGTlin(:) double precision,allocatable :: KA_sta(:,:) double precision,allocatable :: KB_sta(:,:) @@ -102,7 +101,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE, ! Memory allocation allocate(Aph(nS,nS),Bph(nS,nS),Sig(nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), & - rhoL(nBas,nBas,nS,2),rhoR(nBas,nBas,nS,2),eGT(nBas),eGTlin(nBas)) + rhoL(nBas,nBas,nS,2),rhoR(nBas,nBas,nS,2),eGT(nBas)) !--------------------------------- ! Compute (triplet) RPA screening @@ -142,8 +141,6 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE, ! Solve the quasi-particle equation ! !-----------------------------------! - eGTlin(:) = eHF(:) + Z(:)*Sig(:) - ! Linearized or graphical solution? if(linearize) then @@ -151,14 +148,14 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE, write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' write(*,*) - eGT(:) = eGTlin(:) + eGT(:) = eHF(:) + Z(:)*Sig(:) else write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) - call GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT) + call GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eHF,eGT) end if diff --git a/src/GT/GTeh_QP_graph.f90 b/src/GT/GTeh_QP_graph.f90 index 01193ea..f525298 100644 --- a/src/GT/GTeh_QP_graph.f90 +++ b/src/GT/GTeh_QP_graph.f90 @@ -51,8 +51,8 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT) nIt = nIt + 1 - sigC = GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR) - dsigC = GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR) + sigC = GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR) + dsigC = GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR) f = w - eHF(p) - sigC df = 1d0 - dsigC diff --git a/src/GT/GTeh_SigC.f90 b/src/GT/GTeh_SigC.f90 index b3d1228..cf50115 100644 --- a/src/GT/GTeh_SigC.f90 +++ b/src/GT/GTeh_SigC.f90 @@ -35,7 +35,7 @@ double precision function GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) do i=nC+1,nO do m=1,nS eps = w - e(i) + Om(m) - num = rhoL(i,p,m,1)*rhoR(i,p,m,2) + num = rhoL(i,p,m,1)*rhoR(i,p,m,1) GTeh_SigC = GTeh_SigC + num*eps/(eps**2 + eta**2) enddo enddo @@ -45,7 +45,7 @@ double precision function GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) do a=nO+1,nBas-nR do m=1,nS eps = w - e(a) - Om(m) - num = rhoL(p,a,m,1)*rhoR(p,a,m,2) + num = rhoL(p,a,m,1)*rhoR(p,a,m,1) GTeh_SigC = GTeh_SigC + num*eps/(eps**2 + eta**2) enddo enddo diff --git a/src/GT/GTeh_dSigC.f90 b/src/GT/GTeh_dSigC.f90 index 3e91fb1..01412d5 100644 --- a/src/GT/GTeh_dSigC.f90 +++ b/src/GT/GTeh_dSigC.f90 @@ -35,7 +35,7 @@ double precision function GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) do i=nC+1,nO do m=1,nS eps = w - e(i) + Om(m) - num = rhoL(i,p,m,1)*rhoR(i,p,m,2) + num = rhoL(i,p,m,1)*rhoR(i,p,m,1) GTeh_dSigC = GTeh_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 enddo enddo @@ -45,7 +45,7 @@ double precision function GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) do a=nO+1,nBas-nR do m=1,nS eps = w - e(a) - Om(m) - num = rhoL(p,a,m,1)*rhoR(p,a,m,2) + num = rhoL(p,a,m,1)*rhoR(p,a,m,1) GTeh_dSigC = GTeh_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 enddo enddo diff --git a/src/GT/GTeh_excitation_density.f90 b/src/GT/GTeh_excitation_density.f90 index 9735355..e08062f 100644 --- a/src/GT/GTeh_excitation_density.f90 +++ b/src/GT/GTeh_excitation_density.f90 @@ -54,9 +54,9 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) rhoL(p,q,m,2) = rhoL(p,q,m,2) + ERI(p,j,b,q)*Y(jb,m) + ERI(p,b,j,q)*X(jb,m) rhoR(p,q,m,1) = rhoR(p,q,m,1) & - + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*X(jb,m) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*Y(jb,m) + + (2d0*ERI(b,p,q,j) - ERI(b,p,j,q))*X(jb,m) + (2d0*ERI(j,p,q,b) - ERI(j,p,b,q))*Y(jb,m) rhoR(p,q,m,2) = rhoR(p,q,m,2) & - + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*Y(jb,m) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*X(jb,m) + + (2d0*ERI(b,p,q,j) - ERI(b,p,j,q))*Y(jb,m) + (2d0*ERI(j,p,q,b) - ERI(j,p,b,q))*X(jb,m) enddo enddo diff --git a/src/GT/GTeh_self_energy_diag.f90 b/src/GT/GTeh_self_energy_diag.f90 index ae5ba81..753f5b3 100644 --- a/src/GT/GTeh_self_energy_diag.f90 +++ b/src/GT/GTeh_self_energy_diag.f90 @@ -61,7 +61,7 @@ subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig do m=1,nS eps = e(p) - e(a) - Om(m) - num = rhoL(p,a,m,1)*rhoR(p,a,m,2) + num = rhoL(p,a,m,2)*rhoR(p,a,m,1) Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 diff --git a/src/GT/evGTeh.f90 b/src/GT/evGTeh.f90 index 554a9c3..9e85485 100644 --- a/src/GT/evGTeh.f90 +++ b/src/GT/evGTeh.f90 @@ -148,6 +148,22 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d eGT(:) = eHF(:) + Sig(:) + if(linearize) then + + write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' + write(*,*) + + eGT(:) = eGT(:) + + else + + write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' + write(*,*) + + call GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eOld,eGT) + + end if + ! Convergence criteria Conv = maxval(abs(eGT - eOld)) diff --git a/src/GW/G0W0.f90 b/src/GW/G0W0.f90 index ff784d7..ba3e7b1 100644 --- a/src/GW/G0W0.f90 +++ b/src/GW/G0W0.f90 @@ -57,7 +57,6 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT double precision,allocatable :: rho(:,:,:) double precision,allocatable :: eGW(:) - double precision,allocatable :: eGWlin(:) ! Output variables @@ -94,8 +93,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT ! Memory allocation - allocate(Aph(nS,nS),Bph(nS,nS),SigC(nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS), & - eGW(nBas),eGWlin(nBas)) + allocate(Aph(nS,nS),Bph(nS,nS),SigC(nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS),eGW(nBas)) !-------------------! ! Compute screening ! @@ -133,8 +131,6 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT ! Solve the quasi-particle equation ! !-----------------------------------! - eGWlin(:) = eHF(:) + Z(:)*SigC(:) - ! Linearized or graphical solution? if(linearize) then @@ -142,14 +138,14 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' write(*,*) - eGW(:) = eGWlin(:) + eGW(:) = eHF(:) + Z(:)*SigC(:) else write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) - call GW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Om,rho,eGWlin,eGW,regularize) + call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eHF,eGW) end if @@ -168,7 +164,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT ! Deallocate memory - deallocate(SigC,Z,Om,XpY,XmY,rho,eGWlin) + deallocate(SigC,Z,Om,XpY,XmY,rho) ! Perform BSE calculation diff --git a/src/GW/GW_QP_graph.f90 b/src/GW/GW_QP_graph.f90 index 9c4ad13..d862284 100644 --- a/src/GW/GW_QP_graph.f90 +++ b/src/GW/GW_QP_graph.f90 @@ -1,4 +1,4 @@ -subroutine GW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW,regularize) +subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW) ! Compute the graphical solution of the QP equation @@ -15,11 +15,10 @@ subroutine GW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW,regulari integer,intent(in) :: nS double precision,intent(in) :: eta double precision,intent(in) :: eHF(nBas) - double precision,intent(in) :: Omega(nS) + double precision,intent(in) :: Om(nS) double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: eGWlin(nBas) - logical,intent(in) :: regularize ! Local variables @@ -53,8 +52,8 @@ subroutine GW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW,regulari nIt = nIt + 1 - sigC = GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho,regularize) - dsigC = GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho,regularize) + sigC = GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho) + dsigC = GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho) f = w - eHF(p) - SigC df = 1d0 - dsigC diff --git a/src/GW/GW_SigC.f90 b/src/GW/GW_SigC.f90 index 371086c..0067c06 100644 --- a/src/GW/GW_SigC.f90 +++ b/src/GW/GW_SigC.f90 @@ -1,4 +1,4 @@ -double precision function GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,regularize) +double precision function GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho) ! Compute diagonal of the correlation part of the self-energy @@ -19,65 +19,32 @@ double precision function GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,regulariz double precision,intent(in) :: e(nBas) double precision,intent(in) :: Om(nS) double precision,intent(in) :: rho(nBas,nBas,nS) - logical,intent(in) :: regularize ! Local variables - integer :: i,a,jb + integer :: i,a,m double precision :: eps - double precision :: Dpijb,Dpajb ! Initialize GW_SigC = 0d0 - if (regularize) then - ! Occupied part of the correlation self-energy - do i=nC+1,nO - do jb=1,nS - eps = w - e(i) + Om(jb) - Dpijb = e(p) - e(i) + Om(jb) - GW_SigC = GW_SigC + 2d0*rho(p,i,jb)**2*(1d0-exp(-2d0*eta*Dpijb*Dpijb))/eps - enddo - enddo - ! Virtual part of the correlation self-energy - do a=nO+1,nBas-nR - do jb=1,nS - eps = w - e(a) - Om(jb) - Dpajb = e(p) - e(a) - Om(jb) - GW_SigC = GW_SigC + 2d0*rho(p,a,jb)**2*(1d0-exp(-2d0*eta*Dpajb*Dpajb))/eps - enddo - enddo +! Occupied part of the correlation self-energy - ! We add the static SRG term in the self-energy directly - ! do i=nC+1,nO - ! do jb=1,nS - ! Dpijb = e(p) - e(i) + Om(jb) - ! SigmaC = SigmaC + 2d0*rho(p,i,jb)**2*(exp(-2d0*eta*Dpijb*Dpijb)/Dpijb) - ! enddo - ! enddo - ! do a=nO+1,nBas-nR - ! do jb=1,nS - ! Dpajb = e(p) - e(a) - Om(jb) - ! SigmaC = SigmaC + 2d0*rho(p,a,jb)**2*(exp(-2d0*eta*Dpajb*Dpajb)/Dpajb) - ! enddo - ! enddo - - else - ! Occupied part of the correlation self-energy - do i=nC+1,nO - do jb=1,nS - eps = w - e(i) + Om(jb) - GW_SigC = GW_SigC + 2d0*rho(p,i,jb)**2*eps/(eps**2 + eta**2) - enddo + do i=nC+1,nO + do m=1,nS + eps = w - e(i) + Om(m) + GW_SigC = GW_SigC + 2d0*rho(p,i,m)**2*eps/(eps**2 + eta**2) enddo - ! Virtual part of the correlation self-energy - do a=nO+1,nBas-nR - do jb=1,nS - eps = w - e(a) - Om(jb) - GW_SigC = GW_SigC + 2d0*rho(p,a,jb)**2*eps/(eps**2 + eta**2) - enddo + enddo + +! Virtual part of the correlation self-energy + + do a=nO+1,nBas-nR + do m=1,nS + eps = w - e(a) - Om(m) + GW_SigC = GW_SigC + 2d0*rho(p,a,m)**2*eps/(eps**2 + eta**2) enddo - end if + enddo end function diff --git a/src/GW/GW_dSigC.f90 b/src/GW/GW_dSigC.f90 index e5b18bf..e31d9fc 100644 --- a/src/GW/GW_dSigC.f90 +++ b/src/GW/GW_dSigC.f90 @@ -1,4 +1,4 @@ -double precision function GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,regularize) +double precision function GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho) ! Compute the derivative of the correlation part of the self-energy @@ -19,60 +19,32 @@ double precision function GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,regulari double precision,intent(in) :: e(nBas) double precision,intent(in) :: Om(nS) double precision,intent(in) :: rho(nBas,nBas,nS) - logical,intent(in) :: regularize ! Local variables - integer :: i,j,a,b,jb + integer :: i,a,m double precision :: eps - double precision :: Dpijb,Dpajb ! Initialize GW_dSigC = 0d0 - if (regularize) then - ! Occupied part of the correlation self-energy - do i=nC+1,nO - do jb=1,nS - eps = w - e(i) + Om(jb) - Dpijb = e(p) - e(i) + Om(jb) - GW_dSigC = GW_dSigC - 2d0*rho(p,i,jb)**2*(1d0-exp(-2*eta*Dpijb*Dpijb))/(eps**2) - enddo - enddo - ! Virtual part of the correlation self-energy - do a=nO+1,nBas-nR - do jb=1,nS - eps = w - e(a) - Om(jb) - Dpajb = e(p) - e(a) - Om(jb) - GW_dSigC = GW_dSigC - 2d0*rho(p,a,jb)**2*(1d0-exp(-2*eta*Dpajb*Dpajb))/(eps**2) - enddo - enddo +! Occupied part of the correlation self-energy - else - ! Occupied part of the correlation self-energy - do i=nC+1,nO - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = w - e(i) + Om(jb) - GW_dSigC = GW_dSigC - 2d0*rho(p,i,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 - enddo - enddo + do i=nC+1,nO + do m=1,nS + eps = w - e(i) + Om(m) + GW_dSigC = GW_dSigC - 2d0*rho(p,i,m)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 enddo + enddo ! Virtual part of the correlation self-energy - do a=nO+1,nBas-nR - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = w - e(a) - Om(jb) - GW_dSigC = GW_dSigC - 2d0*rho(p,a,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 - enddo - enddo + + do a=nO+1,nBas-nR + do m=1,nS + eps = w - e(a) - Om(m) + GW_dSigC = GW_dSigC - 2d0*rho(p,a,m)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 enddo - end if + enddo end function diff --git a/src/GW/evGW.f90 b/src/GW/evGW.f90 index 2cd9f26..3df7fe7 100644 --- a/src/GW/evGW.f90 +++ b/src/GW/evGW.f90 @@ -145,23 +145,19 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop ! Solve the quasi-particle equation - eGW(:) = eHF(:) + SigC(:) - - ! Linearized or graphical solution? - if(linearize) then write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' write(*,*) - eGW(:) = eGW(:) + eGW(:) = eHF(:) + SigC(:) else write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) - call GW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Om,rho,eGW,eGW,regularize) + call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eOld,eGW) end if