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saving working in static ppBSE@GF2

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This commit is contained in:
Antoine Marie 2024-07-11 09:51:44 +02:00
parent 74149ca15b
commit 0283032a52
4 changed files with 18 additions and 11 deletions
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8
src/GF/GF2_ppBSE2_static_kernel_B.f90
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@ -22,6 +22,7 @@ subroutine GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
! Local variables ! Local variables
double precision,external :: Kronecker_delta
double precision :: dem,num double precision :: dem,num
integer :: i,j,k,a,b,c integer :: i,j,k,a,b,c
integer :: ab,ij integer :: ab,ij
@ -53,19 +54,20 @@ subroutine GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
dem = eGF(k) - eGF(c) dem = eGF(k) - eGF(c)
num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) & num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) &
- ERI(a,k,c,i)*ERI(b,c,j,k) + 2d0*ERI(a,k,c,i)*ERI(b,c,k,j) - ERI(a,k,c,i)*ERI(b,c,j,k) - ERI(a,k,c,i)*ERI(b,c,k,j)
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2) KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
dem = eGF(k) - eGF(c) dem = eGF(k) - eGF(c)
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) & num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
- ERI(b,k,c,i)*ERI(a,c,j,k) + 2d0*ERI(b,k,c,i)*ERI(a,c,k,j) - ERI(b,k,c,i)*ERI(a,c,j,k) - ERI(b,k,c,i)*ERI(a,c,k,j)
KB_sta(ab,ij) = KB_sta(ab,ij) - num*dem/(dem**2 + eta**2) KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
end do end do
end do end do
KB_sta(ab,ij) = 2d0*lambda*KB_sta(ab,ij)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
end do end do
end do end do

9
src/GF/GF2_ppBSE2_static_kernel_C.f90
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@ -21,6 +21,7 @@ subroutine GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,
! Local variables ! Local variables
double precision,external :: Kronecker_delta
double precision :: dem,num double precision :: dem,num
integer :: m integer :: m
integer :: a,b,c,d,e integer :: a,b,c,d,e
@ -53,19 +54,21 @@ subroutine GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,
dem = eGF(m) - eGF(e) dem = eGF(m) - eGF(e)
num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) & num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) &
- ERI(a,m,e,c)*ERI(b,e,d,m) + 2d0*ERI(a,m,e,c)*ERI(b,e,m,d) - ERI(a,m,e,c)*ERI(b,e,d,m) - ERI(a,m,e,c)*ERI(b,e,m,d)
KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2) KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
dem = eGF(m) - eGF(e) dem = eGF(m) - eGF(e)
num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) & num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) &
- ERI(b,m,e,c)*ERI(a,e,d,m) + 2d0*ERI(b,m,e,c)*ERI(a,e,m,d) - ERI(b,m,e,c)*ERI(a,e,d,m) - ERI(b,m,e,c)*ERI(a,e,m,d)
KC_sta(ab,cd) = KC_sta(ab,cd) - num*dem/(dem**2 + eta**2) KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
end do end do
end do end do
KC_sta(ab,cd) = 2d0*lambda*KC_sta(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
end do end do
end do end do

8
src/GF/GF2_ppBSE2_static_kernel_D.f90
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@ -21,6 +21,7 @@ subroutine GF2_ppBSE2_static_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
@ -53,19 +54,20 @@ subroutine GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,
dem = - eGF(e) + eGF(m) dem = - eGF(e) + eGF(m)
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,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) + 2d0*ERI(i,e,m,k)*ERI(j,m,e,l) - ERI(i,e,m,k)*ERI(j,m,l,e) - ERI(i,e,m,k)*ERI(j,m,e,l)
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2) KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
dem = - eGF(e) + eGF(m) dem = - eGF(e) + eGF(m)
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,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) + 2d0*ERI(j,e,m,k)*ERI(i,m,e,l) - ERI(j,e,m,k)*ERI(i,m,l,e) - ERI(j,e,m,k)*ERI(i,m,e,l)
KD_sta(ij,kl) = KD_sta(ij,kl) - num*dem/(dem**2 + eta**2) KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
end do end do
end do end do
KD_sta(ij,kl) = 2d0*lambda*KD_sta(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do end do
end do end do

2
src/GW/GW_phBSE.f90
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@ -124,7 +124,7 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
! Cumulant expansion ! ! Cumulant expansion !
!--------------------! !--------------------!
call RGWC(.false.,nBas,nC,nO,nR,nS,OmBSE,rho_RPA,eGW) ! call RGWC(.false.,nBas,nC,nO,nR,nS,OmBSE,rho_RPA,eGW)
!----------------------------------------------------! !----------------------------------------------------!
! Compute the dynamical screening at the phBSE level ! ! Compute the dynamical screening at the phBSE level !