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ppBSE upfolded

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This commit is contained in:
Pierre-Francois Loos 2024-09-16 11:00:19 +02:00
parent 32998c8a32
commit 37d312c789
5 changed files with 44 additions and 43 deletions
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6
src/GW/RGW_phBSE.f90
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@ -146,9 +146,9 @@ subroutine RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triple
! Upfolded phBSE ! ! Upfolded phBSE !
!----------------! !----------------!
call RGW_phBSE_upfolded_sym(ispin,nOrb,nOrb,nC,nO,nV,nR,nS,ERI,rho_RPA,OmRPA,eW) ! call RGW_phBSE_upfolded_sym(ispin,nOrb,nOrb,nC,nO,nV,nR,nS,ERI,rho_RPA,OmRPA,eW)
call RGW_phBSE_upfolded(ispin,nOrb,nOrb,nC,nO,nV,nR,nS,ERI,rho_RPA,OmRPA,eGW) ! call RGW_phBSE_upfolded(ispin,nOrb,nOrb,nC,nO,nV,nR,nS,ERI,rho_RPA,OmRPA,eGW)
end if end if
@ -185,7 +185,7 @@ subroutine RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triple
! Upfolded phBSE ! ! Upfolded phBSE !
!----------------! !----------------!
call RGW_phBSE_upfolded(ispin,nOrb,nOrb,nC,nO,nV,nR,nS,ERI,rho_RPA,OmRPA,eGW) ! call RGW_phBSE_upfolded(ispin,nOrb,nOrb,nC,nO,nV,nR,nS,ERI,rho_RPA,OmRPA,eGW)
end if end if

2
src/GW/RGW_ppBSE.f90
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@ -369,7 +369,7 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
! Upfolded ppBSE ! ! Upfolded ppBSE !
!----------------! !----------------!
call RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho_RPA,OmRPA,eGW) ! call RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho_RPA,OmRPA,eGW)
deallocate(KB_sta,KC_sta,KD_sta) deallocate(KB_sta,KC_sta,KD_sta)
deallocate(Om1,X1,Y1,Om2,X2,Y2) deallocate(Om1,X1,Y1,Om2,X2,Y2)

47
src/GW/RGW_ppBSE_dynamic_kernel_D.f90
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@ -56,29 +56,29 @@ subroutine RGW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,e
do m=1,nS do m=1,nS
dem = - OmBSE + eGW(k) - Om(m) + eGW(j) dem = OmBSE - eGW(k) + Om(m) - eGW(i)
num = rho(i,k,m)*rho(j,l,m) num = rho(i,k,m)*rho(j,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2) KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGW(k) - Om(m) + eGW(i) dem = OmBSE - eGW(k) + Om(m) - eGW(j)
num = rho(j,k,m)*rho(i,l,m) num = rho(j,k,m)*rho(i,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2) KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGW(l) - Om(m) + eGW(i) dem = OmBSE - eGW(l) + Om(m) - eGW(j)
num = rho(i,k,m)*rho(j,l,m) num = rho(i,k,m)*rho(j,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2) KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGW(l) - Om(m) + eGW(j) dem = OmBSE - eGW(l) + Om(m) - eGW(i)
num = rho(j,k,m)*rho(i,l,m) num = rho(j,k,m)*rho(i,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2) KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
end do end do
@ -106,30 +106,31 @@ subroutine RGW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,e
kl = kl + 1 kl = kl + 1
do m=1,nS do m=1,nS
dem = - OmBSE + eGW(k) - Om(m) + eGW(j)
dem = OmBSE - eGW(k) + Om(m) - eGW(i)
num = rho(i,k,m)*rho(j,l,m) num = rho(i,k,m)*rho(j,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGW(k) - Om(m) + eGW(i)
num = rho(j,k,m)*rho(i,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2) KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGW(l) - Om(m) + eGW(i) dem = OmBSE - eGW(k) + Om(m) - eGW(j)
num = rho(i,k,m)*rho(j,l,m) num = rho(j,k,m)*rho(i,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2) KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGW(l) - Om(m) + eGW(j) dem = OmBSE - eGW(l) + Om(m) - eGW(j)
num = rho(j,k,m)*rho(i,l,m) num = rho(i,k,m)*rho(j,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2) KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = OmBSE - eGW(l) + Om(m) - eGW(i)
num = rho(j,k,m)*rho(i,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
end do end do
KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl) KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)

6
src/GW/RGW_ppBSE_dynamic_perturbation.f90
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@ -114,14 +114,14 @@ subroutine RGW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
kl = 0 kl = 0
do ij=max(1,nOO+1-maxOO),nOO do ij=nOO,max(1,nOO+1-maxOO),-1
kl = kl + 1 kl = kl + 1
if(dTDA) then if(dTDA) then
call RGW_ppBSE_dynamic_kernel_D(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn) call RGW_ppBSE_dynamic_kernel_D(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn)
Z2_dyn(kl) = + dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) Z2_dyn(kl) = - dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
Om2_dyn(kl) = - dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) Om2_dyn(kl) = - dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))
else else
@ -144,7 +144,7 @@ subroutine RGW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO
Om2_dyn(kl) = Z2_dyn(kl)*Om2_dyn(kl) Om2_dyn(kl) = Z2_dyn(kl)*Om2_dyn(kl)
write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') & write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
ij,Om2(ij)*HaToeV,(Om2(ij)+Om2_dyn(kl))*HaToeV,Om2_dyn(kl)*HaToeV,Z2_dyn(kl) kl,Om2(ij)*HaToeV,(Om2(ij)+Om2_dyn(kl))*HaToeV,Om2_dyn(kl)*HaToeV,Z2_dyn(kl)
end do end do
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'

26
src/GW/RGW_ppBSE_upfolded.f90
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@ -25,7 +25,7 @@ subroutine RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW)
integer :: i,j,k,l integer :: i,j,k,l
integer :: a,b,c,d integer :: a,b,c,d
integer :: m,ij,kl,ijm integer :: m,ij,kl,ijm
integer,parameter :: maxH = 20 integer,parameter :: maxH = 100
double precision :: tmp,tmp1,tmp2,tmp3,tmp4 double precision :: tmp,tmp1,tmp2,tmp3,tmp4
integer :: n1h,n1p,n2h,n2p,n1h1p,n3h1p,n3p1h,n2h2p,nH integer :: n1h,n1p,n2h,n2p,n1h1p,n3h1p,n3p1h,n2h2p,nH
@ -42,9 +42,9 @@ subroutine RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW)
! Hello world ! Hello world
write(*,*) write(*,*)
write(*,*)'**********************************************' write(*,*)'*********************************'
write(*,*)'| Unfolded ppBSE@GW calculation |' write(*,*)'* Upfolded ppBSE@GW Calculation *'
write(*,*)'**********************************************' write(*,*)'*********************************'
write(*,*) write(*,*)
! TDA for W ! TDA for W
@ -118,8 +118,8 @@ subroutine RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW)
do l=k,nO do l=k,nO
kl = kl + 1 kl = kl + 1
H(ij,kl) = (eGW(i) + eGW(j))*Kronecker_delta(i,k)*Kronecker_delta(j,l) & H(ij,kl) = - (eGW(i) + eGW(j))*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
- (ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l))) + (ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do end do
end do end do
@ -145,8 +145,8 @@ subroutine RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW)
do l=k+1,nO do l=k+1,nO
kl = kl + 1 kl = kl + 1
H(ij,kl) = (eGW(i) + eGW(j))*Kronecker_delta(i,k)*Kronecker_delta(j,l) & H(ij,kl) = - (eGW(i) + eGW(j))*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
- (ERI(i,j,k,l) - ERI(i,j,l,k)) + (ERI(i,j,k,l) - ERI(i,j,l,k))
end do end do
end do end do
@ -172,14 +172,14 @@ subroutine RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW)
kl = kl + 1 kl = kl + 1
tmp1 = sqrt(2d0)*Kronecker_delta(j,l)*rho(i,k,m) tmp1 = sqrt(2d0)*Kronecker_delta(j,l)*rho(i,k,m)
tmp2 = sqrt(2d0)*Kronecker_delta(j,l)*rho(i,l,m) tmp2 = sqrt(2d0)*Kronecker_delta(j,k)*rho(i,l,m)
tmp3 = sqrt(2d0)*Kronecker_delta(i,l)*rho(j,k,m) tmp3 = sqrt(2d0)*Kronecker_delta(i,l)*rho(j,k,m)
tmp4 = sqrt(2d0)*Kronecker_delta(i,k)*rho(j,l,m) tmp4 = sqrt(2d0)*Kronecker_delta(i,k)*rho(j,l,m)
H(n2h+0*n3h1p+ijm,kl ) = -tmp1 H(n2h+0*n3h1p+ijm,kl ) = +tmp1
H(kl ,n2h+0*n3h1p+ijm) = +tmp3 H(kl ,n2h+0*n3h1p+ijm) = +tmp4
H(n2h+1*n3h1p+ijm,kl ) = -tmp1 H(n2h+1*n3h1p+ijm,kl ) = +tmp1
H(kl ,n2h+1*n3h1p+ijm) = +tmp4 H(kl ,n2h+1*n3h1p+ijm) = +tmp4
H(n2h+2*n3h1p+ijm,kl ) = -tmp2 H(n2h+2*n3h1p+ijm,kl ) = -tmp2
@ -254,7 +254,7 @@ subroutine RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW)
do s=1,min(nH,maxH) do s=1,min(nH,maxH)
if(Z(s) > 1d-7) & if(Z(s) > 1d-7) &
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',s,'|',OmBSE(s)*HaToeV,'|',Z(s),'|' '|',s,'|',-OmBSE(s)*HaToeV,'|',Z(s),'|'
end do end do
write(*,*)'-------------------------------------------' write(*,*)'-------------------------------------------'