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https://github.com/pfloos/quack
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added linearization for complex G0F2, does not work yet
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Loris Burth
parent
f4fd58f521
commit
d49b293c36
@ -84,8 +84,7 @@ subroutine complex_cRG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,l
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write(*,*) ' *** Quasiparticle energies obtained by root search *** '
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write(*,*)
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write(*,*) "ONLY LINEARISATION IMPLEMENTED YET"
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!call cRGF2_QP_graph(eta,nOrb,nC,nO,nV,nR,eHF,e_cap,ERI,Re_eGFlin,Im_eGFlin,eHF,e_cap,Re_eGF,Im_eGF,Re_Z,Im_Z)
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call complex_cRGF2_QP_graph(eta,nOrb,nC,nO,nV,nR,Re_eHF,Im_eHF,ERI,Re_eGFlin,Im_eGFlin,Re_eHF,Im_eHF,Re_eGF,Im_eGF,Re_Z,Im_Z)
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end if
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99
src/GF/complex_cRGF2_QP_graph.f90
Normal file
99
src/GF/complex_cRGF2_QP_graph.f90
Normal file
@ -0,0 +1,99 @@
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subroutine complex_cRGF2_QP_graph(eta,nBas,nC,nO,nV,nR,Re_eHF,Im_eHF,&
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ERI,Re_eGFlin,Im_eGFlin,Re_eOld,Im_eold,Re_eGF,Im_eGF,Re_Z,Im_Z)
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! Compute the graphical solution of the GF2 QP equation
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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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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double precision,intent(in) :: Re_eHF(nBas)
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double precision,intent(in) :: Im_eHF(nBas)
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double precision,intent(in) :: Re_eGFlin(nBas)
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double precision,intent(in) :: Im_eGFlin(nBas)
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double precision,intent(in) :: Re_eOld(nBas)
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double precision,intent(in) :: Im_eOld(nBas)
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complex*16,intent(in) :: ERI(nBas,nBas,nBas,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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double precision,parameter :: thresh = 1d-6
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double precision :: Re_SigC,Im_SigC,Re_dSigC,Im_dSigC
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double precision :: Re_f,Im_f,Re_df,Im_df
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double precision :: Re_w,Im_w
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! Output variables
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double precision,intent(out) :: Re_eGF(nBas),Im_eGF(nBas)
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double precision,intent(out) :: Re_Z(nBas),Im_Z(nBas)
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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,A15,1X,A10)') 'Orb.','It.','Re(e_GFlin) (eV)','Re(e_GF) (eV)','Re(Z)'
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write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','Im(e_GFlin) (eV)','Im(e_GF) (eV)','Im(Z)'
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write(*,*)'-----------------------------------------------------'
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Re_SigC = 0d0
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Im_SigC = 0d0
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Re_dSigC = 0d0
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Im_dSigC = 0d0
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do p=nC+1,nBas-nR
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Re_w = Re_eGFlin(p)
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Im_w = Im_eGFlin(p)
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nIt = 0
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Re_f = 1d0
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Im_f = 0d0
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do while (abs(cmplx(Re_f,Im_f,kind=8)) > thresh .and. nIt < maxIt)
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nIt = nIt + 1
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call complex_cRGF_SigC_dSigC(p,eta,nBas,nO,nV,nR,Re_w,Im_w,Re_eOld,Im_eOld,ERI,&
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Re_SigC,Im_SigC,Re_Z,Im_Z)
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Re_f = Re_w - Re_eHF(p) - Re_SigC
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Im_f = Im_w - Im_eHF(p) - Im_SigC
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Re_df = (1d0 - Re_dSigC)/((1d0 - Re_dSigC)**2 + Im_dSigC**2)
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Im_df = Im_dSigC/((1d0 - Re_dSigC)**2 + Im_dSigC**2)
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Re_w = Re_w - Re_df*Re_f + Im_df*Im_f
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Im_w = Im_w - Re_f*Im_df - Re_df*Im_f
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end do
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if(nIt == maxIt) then
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Re_eGF(p) = Re_eGFlin(p)
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Im_eGF(p) = Im_eGFlin(p)
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,Re_eGFlin(p)*HaToeV,Re_eGF(p)*HaToeV,Re_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,Im_eGFlin(p)*HaToeV,Im_eGF(p)*HaToeV,Im_Z(p),'Cvg Failed!'
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else
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Re_eGF(p) = Re_w
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Im_eGF(p) = Im_w
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Re_Z(p) = Re_df
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Im_Z(p) = Im_df
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,Re_eGFlin(p)*HaToeV,Re_eGF(p)*HaToeV,Re_Z(p)
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,Im_eGFlin(p)*HaToeV,Im_eGF(p)*HaToeV,Im_Z(p)
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write(*,*)'-----------------------------------------------------'
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end if
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end do
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end subroutine
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84
src/GF/complex_cRGF_SigC_dSigC.f90
Normal file
84
src/GF/complex_cRGF_SigC_dSigC.f90
Normal file
@ -0,0 +1,84 @@
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subroutine complex_cRGF_SigC_dSigC(p,eta,nBas,nC,nO,nV,nR,Re_w,Im_w,Re_e,Im_e,ERI,Re_SigC,Im_SigC,Re_DS,Im_DS)
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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) :: p
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double precision,intent(in) :: eta
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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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double precision,intent(in) :: Re_e(nBas)
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double precision,intent(in) :: Im_e(nBas)
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double precision,intent(in) :: Re_w
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double precision,intent(in) :: Im_w
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complex*16,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: i,j,a,b
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double precision :: eps
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double precision :: eta_tilde
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complex*16 :: num
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complex*16 :: z_dummy
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! Output variables
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double precision,intent(out) :: Re_SigC
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double precision,intent(out) :: Im_SigC
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double precision,intent(out) :: Re_DS
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double precision,intent(out) :: Im_DS
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! Initialize
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Re_SigC = 0d0
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Im_SigC = 0d0
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Re_DS = 0d0
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Im_DS = 0d0
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! Compute GF2 self-energy
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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eps = Re_w + Re_e(a) - Re_e(i) - Re_e(j)
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eta_tilde = eta - Im_w + Im_e(i) + Im_e(a) - Im_e(j)
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num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
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z_dummy = num*cmplx(eps/(eps**2 + eta_tilde**2),eta_tilde/(eps**2 + eta_tilde**2),kind=8)
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Re_SigC = Re_SigC + real(z_dummy)
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Im_SigC = Im_SigC + aimag(z_dummy)
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z_dummy = num*cmplx(-(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2,&
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-2*eta_tilde*eps/(eps**2 + eta_tilde**2)**2,kind=8)
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Re_DS = Re_DS + real(z_dummy)
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Im_DS = Im_DS + aimag(z_dummy)
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end do
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end do
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end do
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = Re_w + Re_e(i) - Re_e(a) - Re_e(b)
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eta_tilde = eta + Im_w - Im_e(a) - Im_e(b) + Im_e(i)
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num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
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z_dummy = num*cmplx(eps/(eps**2 + eta_tilde**2),-eta_tilde/(eps**2 + eta_tilde**2),kind=8)
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Re_SigC = Re_SigC + real(z_dummy)
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Im_SigC = Im_SigC + aimag(z_dummy)
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z_dummy = num*cmplx(-(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2,&
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2*eta_tilde*eps/(eps**2 + eta_tilde**2)**2,kind=8)
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Re_DS = Re_DS + real(z_dummy)
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Im_DS = Im_DS + aimag(z_dummy)
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end do
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end do
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end do
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end subroutine
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