mirror of
https://github.com/pfloos/quack
synced 2024-08-26 06:01:45 +02:00
graph sol for UGW
This commit is contained in:
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ce10bbaf56
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2b1b2096c4
@ -9,11 +9,11 @@
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# CIS CID CISD
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F F F
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# RPA RPAx ppRPA
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T F F
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F F F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0 evGW qsGW
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F F F
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T F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -5,11 +5,11 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: singlet triplet spin_conserved spin_flip TDA
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T T T T F
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T T T F F
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.001 F F F F F
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256 0.00001 T 5 F 0.0 F F F F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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@ -1,4 +1,4 @@
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double precision function SigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
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double precision function SigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
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! Compute diagonal of the correlation part of the self-energy
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@ -7,7 +7,7 @@ double precision function SigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
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! Input variables
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integer,intent(in) :: x
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integer,intent(in) :: p
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double precision,intent(in) :: w
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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@ -22,7 +22,7 @@ double precision function SigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
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! Local variables
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integer :: i,j,a,b,p,jb
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integer :: i,a,jb
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double precision :: eps
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! Initialize
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@ -32,26 +32,18 @@ double precision function SigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
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! Occupied part of the correlation self-energy
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do i=nC+1,nO
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = w - e(i) + Omega(jb)
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SigmaC = SigmaC + 2d0*rho(x,i,jb)**2*eps/(eps**2 + eta**2)
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enddo
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do jb=1,nS
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eps = w - e(i) + Omega(jb)
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SigmaC = SigmaC + 2d0*rho(p,i,jb)**2*eps/(eps**2 + eta**2)
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enddo
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enddo
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! Virtual part of the correlation self-energy
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do a=nO+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = w - e(a) - Omega(jb)
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SigmaC = SigmaC + 2d0*rho(x,a,jb)**2*eps/(eps**2 + eta**2)
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enddo
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do jb=1,nS
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eps = w - e(a) - Omega(jb)
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SigmaC = SigmaC + 2d0*rho(p,a,jb)**2*eps/(eps**2 + eta**2)
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enddo
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enddo
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@ -45,6 +45,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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! Local variables
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logical :: print_W = .true.
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integer :: is
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integer :: ispin
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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@ -126,13 +127,13 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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! Compute self-energy !
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!---------------------!
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,eHF,Omega_sc,rho_sc,SigC)
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,Omega_sc,rho_sc,SigC)
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!--------------------------------!
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! Compute renormalization factor !
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!--------------------------------!
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call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,eHF,Omega_sc,rho_sc,Z)
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call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,Omega_sc,rho_sc,Z)
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!-----------------------------------!
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! Solve the quasi-particle equation !
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@ -151,10 +152,10 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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! Find graphical solution of the QP equation
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! do is=1,nspin
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! call QP_graph(nBas,nC(:,is),nO(:,is),nV(:,is),nR(:,is),nS(:,is),eta,eHF(:,is),Omega(:,is), &
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! rho(:,:,:,ispin),eGWlin(:,is),eGW(:,is))
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! end do
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do is=1,nspin
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call unrestricted_QP_graph(nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eta,eHF(:,is),Omega_sc, &
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rho_sc,eGWlin(:,is),eGW(:,is))
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end do
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end if
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48
src/QuAcK/USigmaC.f90
Normal file
48
src/QuAcK/USigmaC.f90
Normal file
@ -0,0 +1,48 @@
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double precision function USigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
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! Compute diagonal of the correlation part of the self-energy
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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) :: w
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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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integer,intent(in) :: nS
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
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! Local variables
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integer :: i,a,jb
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double precision :: eps
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! Initialize
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USigmaC = 0d0
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! Occupied part of the correlation self-energy
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do i=nC+1,nO
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do jb=1,nS
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eps = w - e(i) + Omega(jb)
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USigmaC = uSigmaC + rho(p,i,jb,1)**2*eps/(eps**2 + eta**2)
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end do
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end do
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do a=nO+1,nBas-nR
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do jb=1,nS
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eps = w - e(a) - Omega(jb)
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USigmaC = USigmaC + rho(p,a,jb,1)**2*eps/(eps**2 + eta**2)
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end do
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end do
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end function USigmaC
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50
src/QuAcK/dUSigmaC.f90
Normal file
50
src/QuAcK/dUSigmaC.f90
Normal file
@ -0,0 +1,50 @@
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double precision function dUSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
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! Compute the derivative of the correlation part of the self-energy
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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) :: w
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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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integer,intent(in) :: nS
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
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! Local variables
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integer :: i,a,jb
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double precision :: eps
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! Initialize
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dUSigmaC = 0d0
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! Occupied part of the correlation self-energy
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do i=nC+1,nO
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do jb=1,nS
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eps = w - e(i) + Omega(jb)
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dUSigmaC = dUSigmaC + rho(p,i,jb,1)**2*(eps/(eps**2 + eta**2))**2
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end do
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end do
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! Virtual part of the correlation self-energy
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do a=nO+1,nBas-nR
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do jb=1,nS
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eps = w - e(a) - Omega(jb)
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dUSigmaC = dUSigmaC + rho(p,a,jb,1)**2*(eps/(eps**2 + eta**2))**2
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end do
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end do
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end function dUSigmaC
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@ -76,6 +76,8 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
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eW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,rho_RPA_sc,EcRPA(ispin), &
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OmRPA_sc,XpY_RPA_sc,XmY_RPA_sc)
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! call print_excitation('RPA@UG0W0',5,nS_sc,OmRPA_sc)
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call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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XpY_RPA_sc,rho_RPA_sc)
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@ -1,6 +1,5 @@
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subroutine unrestricted_Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab, &
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Omega,rho,A_lr)
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega,rho,A_lr)
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! Compute the extra term for Bethe-Salpeter equation for linear response in the unrestricted formalism
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@ -40,7 +39,7 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt
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! Build part A of the BSE matrix !
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!--------------------------------!
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! alpha-alpha block
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! aaaa block
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ia = 0
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do i=nC(1)+1,nO(1)
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@ -55,7 +54,7 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt
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do kc=1,nSt
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eps = Omega(kc)**2 + eta**2
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chi = chi + rho(i,j,kc,1)*rho(a,b,kc,1)*Omega(kc)/eps &
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+ rho(i,j,kc,2)*rho(a,b,kc,2)*Omega(kc)/eps
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+ rho(i,j,kc,1)*rho(a,b,kc,1)*Omega(kc)/eps
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enddo
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A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI_aaaa(i,b,j,a) + 2d0*lambda*chi
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@ -65,7 +64,7 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt
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enddo
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enddo
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! alpha-beta block
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! aabb block
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ia = 0
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do i=nC(1)+1,nO(1)
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@ -90,7 +89,7 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt
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enddo
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enddo
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! beta-alpha block
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! bbaa block
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ia = 0
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do i=nC(2)+1,nO(2)
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@ -104,8 +103,8 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt
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chi = 0d0
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do kc=1,nSt
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eps = Omega(kc)**2 + eta**2
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chi = chi + rho(i,j,kc,1)*rho(a,b,kc,1)*Omega(kc)/eps &
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+ rho(i,j,kc,2)*rho(a,b,kc,2)*Omega(kc)/eps
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chi = chi + rho(i,j,kc,2)*rho(a,b,kc,2)*Omega(kc)/eps &
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+ rho(i,j,kc,1)*rho(a,b,kc,1)*Omega(kc)/eps
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enddo
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A_lr(nSa+ia,jb) = A_lr(nSa+ia,jb) - lambda*ERI_aabb(b,i,a,j) + 2d0*lambda*chi
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@ -115,7 +114,7 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt
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enddo
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enddo
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! beta-beta block
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! bbbb block
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ia = 0
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do i=nC(2)+1,nO(2)
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@ -129,7 +128,7 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt
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chi = 0d0
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do kc=1,nSt
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eps = Omega(kc)**2 + eta**2
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chi = chi + rho(i,j,kc,1)*rho(a,b,kc,1)*Omega(kc)/eps &
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chi = chi + rho(i,j,kc,2)*rho(a,b,kc,2)*Omega(kc)/eps &
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+ rho(i,j,kc,2)*rho(a,b,kc,2)*Omega(kc)/eps
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enddo
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@ -51,7 +51,7 @@ subroutine unrestricted_Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt
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do kc=1,nSt
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eps = Omega(kc)**2 + eta**2
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chi = chi + rho(i,b,kc,1)*rho(a,j,kc,1)*Omega(kc)/eps &
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+ rho(i,b,kc,2)*rho(a,j,kc,2)*Omega(kc)/eps
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+ rho(i,b,kc,1)*rho(a,j,kc,1)*Omega(kc)/eps
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enddo
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B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI_aaaa(i,j,b,a) + 2d0*lambda*chi
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@ -100,8 +100,8 @@ subroutine unrestricted_Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt
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chi = 0d0
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do kc=1,nSt
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eps = Omega(kc)**2 + eta**2
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chi = chi + rho(i,b,kc,1)*rho(a,j,kc,1)*Omega(kc)/eps &
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+ rho(i,b,kc,2)*rho(a,j,kc,2)*Omega(kc)/eps
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chi = chi + rho(i,b,kc,2)*rho(a,j,kc,2)*Omega(kc)/eps &
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+ rho(i,b,kc,1)*rho(a,j,kc,1)*Omega(kc)/eps
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enddo
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B_lr(nSa+ia,jb) = B_lr(nSa+ia,jb) - lambda*ERI_aabb(j,i,a,b) + 2d0*lambda*chi
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@ -125,7 +125,7 @@ subroutine unrestricted_Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt
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chi = 0d0
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do kc=1,nSt
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eps = Omega(kc)**2 + eta**2
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chi = chi + rho(i,b,kc,1)*rho(a,j,kc,1)*Omega(kc)/eps &
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chi = chi + rho(i,b,kc,2)*rho(a,j,kc,2)*Omega(kc)/eps &
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+ rho(i,b,kc,2)*rho(a,j,kc,2)*Omega(kc)/eps
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enddo
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83
src/QuAcK/unrestricted_QP_graph.f90
Normal file
83
src/QuAcK/unrestricted_QP_graph.f90
Normal file
@ -0,0 +1,83 @@
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subroutine unrestricted_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
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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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! 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) :: Omega(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
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double precision,intent(in) :: eGWlin(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 = 10
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double precision,parameter :: thresh = 1d-6
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double precision,external :: USigmaC,dUSigmaC
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double precision :: sig,dsig
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double precision :: f,df
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double precision :: w
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! Output variables
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double precision,intent(out) :: eGW(nBas)
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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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write(*,'(A10,I3)') 'Orbital ',p
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write(*,*) '-----------------'
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w = eGWlin(p)
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nIt = 0
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f = 1d0
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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f
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do while (abs(f) > thresh .and. nIt < maxIt)
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nIt = nIt + 1
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sig = USigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
|
||||
dsig = dUSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
|
||||
f = w - eHF(p) - sig
|
||||
df = 1d0 - dsig
|
||||
|
||||
w = w - f/df
|
||||
|
||||
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f,sig
|
||||
|
||||
|
||||
end do
|
||||
|
||||
if(nIt == maxIt) then
|
||||
|
||||
write(*,*) 'Newton root search has not converged!'
|
||||
eGW(p) = eGWlin(p)
|
||||
|
||||
else
|
||||
|
||||
eGW(p) = w
|
||||
|
||||
write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGW(p)*HaToeV
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
end subroutine unrestricted_QP_graph
|
@ -1,4 +1,4 @@
|
||||
subroutine unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,e,Omega,rho,Z)
|
||||
subroutine unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,Z)
|
||||
|
||||
! Compute the renormalization factor in the unrestricted formalism
|
||||
|
||||
@ -13,8 +13,6 @@ subroutine unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nSa
|
||||
integer,intent(in) :: nSb
|
||||
integer,intent(in) :: nSt
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
double precision,intent(in) :: Omega(nSt)
|
||||
@ -89,5 +87,4 @@ subroutine unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,
|
||||
|
||||
Z(:,:) = 1d0/(1d0 + Z(:,:))
|
||||
|
||||
|
||||
end subroutine unrestricted_renormalization_factor
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,e,Omega,rho,SigC)
|
||||
subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy
|
||||
|
||||
@ -13,8 +13,6 @@ subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSa,nS
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nSa
|
||||
integer,intent(in) :: nSb
|
||||
integer,intent(in) :: nSt
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
double precision,intent(in) :: Omega(nSt)
|
||||
|
Loading…
Reference in New Issue
Block a user