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Antoine Marie 2024-10-10 09:53:32 +02:00
parent da6dada877
commit eca55bbcd8
6 changed files with 71 additions and 78 deletions
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63
src/GF/RGF2_ppBSE_dynamic_kernel_D.f90
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@ -22,6 +22,7 @@ subroutine RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI
! Local variables ! Local variables
double precision,external :: Kronecker_delta
double precision :: dem,num double precision :: dem,num
integer :: i,j,k,l,m integer :: i,j,k,l,m
integer :: e integer :: e
@ -55,36 +56,38 @@ subroutine RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI
do e=nO+1,nBas-nR do e=nO+1,nBas-nR
dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(j) dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(j)
num = 2d0*ERI(i,e,k,m)*ERI(j,m,l,e) - ERI(i,e,k,m)*ERI(j,m,e,l) & num = 2d0*ERI(i,m,k,e)*ERI(e,j,m,l) - ERI(i,m,k,e)*ERI(e,j,l,m) &
- ERI(i,e,m,k)*ERI(j,m,l,e) + 2d0*ERI(i,e,m,k)*ERI(j,m,e,l) - ERI(i,m,e,k)*ERI(e,j,m,l) - ERI(i,m,e,k)*ERI(e,j,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*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) - 0.5d0*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 + eGF(k) - eGF(e) + eGF(m) + eGF(i) dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(i)
num = 2d0*ERI(j,e,k,m)*ERI(i,m,l,e) - ERI(j,e,k,m)*ERI(i,m,e,l) & num = 2d0*ERI(j,m,k,e)*ERI(e,i,m,l) - ERI(j,m,k,e)*ERI(e,i,l,m) &
- ERI(j,e,m,k)*ERI(i,m,l,e) + 2d0*ERI(j,e,m,k)*ERI(i,m,e,l) - ERI(j,m,e,k)*ERI(e,i,m,l) - ERI(j,m,e,k)*ERI(e,i,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*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) + 0.5d0*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 + eGF(l) - eGF(e) + eGF(m) + eGF(i) dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(i)
num = 2d0*ERI(i,m,k,e)*ERI(j,e,l,m) - ERI(i,m,k,e)*ERI(j,e,m,l) & num = 2d0*ERI(i,e,k,m)*ERI(m,j,e,l) - ERI(i,e,k,m)*ERI(m,j,l,e) &
- ERI(i,m,e,k)*ERI(j,e,l,m) + 2d0*ERI(i,m,e,k)*ERI(j,e,m,l) - ERI(i,e,m,k)*ERI(m,j,e,l) - ERI(i,e,m,k)*ERI(m,j,l,e)
KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*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) - 0.5d0*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 + eGF(l) - eGF(e) + eGF(m) + eGF(j) dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(j)
num = 2d0*ERI(j,m,k,e)*ERI(i,e,l,m) - ERI(j,m,k,e)*ERI(i,e,m,l) & num = 2d0*ERI(j,e,k,m)*ERI(m,i,e,l) - ERI(j,e,k,m)*ERI(m,i,l,e) &
- ERI(j,m,e,k)*ERI(i,e,l,m) + 2d0*ERI(j,m,e,k)*ERI(i,e,m,l) - ERI(j,e,m,k)*ERI(m,i,e,l) - ERI(j,e,m,k)*ERI(m,i,l,e)
KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*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) + 0.5d0*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
end do end do
KD_dyn(ij,kl) = lambda*KD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do end do
end do end do
@ -111,28 +114,32 @@ subroutine RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI
do e=nO+1,nBas-nR do e=nO+1,nBas-nR
dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(j) dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(j)
num = 2d0*ERI(i,e,k,m)*ERI(j,m,l,e) - ERI(i,e,k,m)*ERI(j,m,e,l) - ERI(i,e,m,k)*ERI(j,m,l,e) num = 2d0*ERI(i,m,k,e)*ERI(e,j,m,l) - ERI(i,m,k,e)*ERI(e,j,l,m) &
- ERI(i,m,e,k)*ERI(e,j,m,l) - ERI(i,m,e,k)*ERI(e,j,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*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) - 0.5d0*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 + eGF(k) - eGF(e) + eGF(m) + eGF(i) dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(i)
num = 2d0*ERI(j,e,k,m)*ERI(i,m,l,e) - ERI(j,e,k,m)*ERI(i,m,e,l) - ERI(j,e,m,k)*ERI(i,m,l,e) num = 2d0*ERI(j,m,k,e)*ERI(e,i,m,l) - ERI(j,m,k,e)*ERI(e,i,l,m) &
- ERI(j,m,e,k)*ERI(e,i,m,l) - ERI(j,m,e,k)*ERI(e,i,l,m)
KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*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) + 0.5d0*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 + eGF(l) - eGF(e) + eGF(m) + eGF(i) dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(i)
num = 2d0*ERI(i,m,k,e)*ERI(j,e,l,m) - ERI(i,m,k,e)*ERI(j,e,m,l) - ERI(i,m,e,k)*ERI(j,e,l,m) num = 2d0*ERI(i,e,k,m)*ERI(m,j,e,l) - ERI(i,e,k,m)*ERI(m,j,l,e) &
- ERI(i,e,m,k)*ERI(m,j,e,l) - ERI(i,e,m,k)*ERI(m,j,l,e)
KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*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) - 0.5d0*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 + eGF(l) - eGF(e) + eGF(m) + eGF(j) dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(j)
num = 2d0*ERI(j,m,k,e)*ERI(i,e,l,m) - ERI(j,m,k,e)*ERI(i,e,m,l) - ERI(j,m,e,k)*ERI(i,e,l,m) num = 2d0*ERI(j,e,k,m)*ERI(m,i,e,l) - ERI(j,e,k,m)*ERI(m,i,l,e) &
- ERI(j,e,m,k)*ERI(m,i,e,l) - ERI(j,e,m,k)*ERI(m,i,l,e)
KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*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) + 0.5d0*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
end do end do

2
src/GF/RGF2_ppBSE_dynamic_perturbation.f90
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@ -37,7 +37,7 @@ subroutine RGF2_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n
integer :: ab,ij,kl integer :: ab,ij,kl
integer :: maxOO = 10 integer :: maxOO = 10
integer :: maxVV = 10 integer :: maxVV = 0
double precision,allocatable :: Om1_dyn(:) double precision,allocatable :: Om1_dyn(:)
double precision,allocatable :: Om2_dyn(:) double precision,allocatable :: Om2_dyn(:)

2
src/GT/RGTpp_ppBSE.f90
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@ -155,7 +155,7 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
Cpp(:,:) = Cpp(:,:) + TCs(:,:) - TCt(:,:) Cpp(:,:) = Cpp(:,:) + TCs(:,:) - TCt(:,:)
Dpp(:,:) = Dpp(:,:) + TDs(:,:) - TDt(:,:) Dpp(:,:) = Dpp(:,:) + TDs(:,:) - TDt(:,:)
call ppLR(TDA,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcBSE(ispin)) call ppLR(TDA,nOOs,nVVs,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcBSE(ispin))
call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,dipole_int,Om1t,X1t,Y1t,Om2t,X2t,Y2t) call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,dipole_int,Om1t,X1t,Y1t,Om2t,X2t,Y2t)

1
src/GW/RGW_ppBSE.f90
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@ -379,7 +379,6 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
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)
end if end if
end subroutine end subroutine

55
src/GW/RGW_ppBSE_dynamic_kernel_D.f90
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@ -55,29 +55,23 @@ 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
num = (rho(i,k,m)*rho(j,l,m) + rho(j,k,m)*rho(i,l,m))/2
dem = OmBSE - eGW(k) + Om(m) - eGW(i) ! dem = - Om(m)
num = rho(i,k,m)*rho(j,l,m) dem = - OmBSE - Om(m) + eGW(j) + eGW(l)
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(j) dem = - OmBSE - Om(m) + eGW(i) + eGW(k)
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 - Om(m) + eGW(i) + eGW(l)
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) dem = - OmBSE - Om(m) + eGW(j) + eGW(k)
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 +100,23 @@ 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
num = (rho(i,k,m)*rho(j,l,m) - rho(j,k,m)*rho(i,l,m))/2
dem = OmBSE - eGW(k) + Om(m) - eGW(i) ! dem = - Om(m)
num = rho(i,k,m)*rho(j,l,m) dem = - OmBSE - Om(m) + eGW(j) + eGW(l)
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(j) dem = - OmBSE - Om(m) + eGW(i) + eGW(k)
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
dem = OmBSE - eGW(l) + Om(m) - eGW(j)
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 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 - Om(m) + eGW(i) + eGW(l)
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 - Om(m) + eGW(j) + eGW(k)
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

6
src/GW/RGW_ppBSE_dynamic_perturbation.f90
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@ -40,7 +40,7 @@ subroutine RGW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO
integer :: ab,ij,kl integer :: ab,ij,kl
integer :: maxOO = 10 integer :: maxOO = 500
integer :: maxVV = 0 integer :: maxVV = 0
double precision,allocatable :: Om1_dyn(:) double precision,allocatable :: Om1_dyn(:)
@ -130,8 +130,8 @@ subroutine RGW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO
call RGW_ppBSE_dynamic_kernel_C(ispin,eta,nOrb,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KC_dyn,ZC_dyn) call RGW_ppBSE_dynamic_kernel_C(ispin,eta,nOrb,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KC_dyn,ZC_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) 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(X2(:,ij),matmul(ZC_dyn,X2(:,ij))) & Z2_dyn(kl) = dot_product(X2(ij,:),matmul(ZC_dyn,X2(ij,:))) &
+ dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) + dot_product(Y2(ij,:),matmul(ZD_dyn,Y2(ij,:)))
Om2_dyn(kl) = dot_product(X2(:,ij),matmul(KC_dyn - KC_sta,X2(:,ij))) & Om2_dyn(kl) = dot_product(X2(:,ij),matmul(KC_dyn - KC_sta,X2(:,ij))) &
- dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) & - dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) &