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debugging uf ppBSE

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Pierre-Francois Loos 2024-09-26 17:55:06 +02:00
parent 88b0424cd3
commit 26fde9363c
4 changed files with 15 additions and 12 deletions
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5
src/GW/GGW_ppBSE.f90
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@ -115,6 +115,11 @@ subroutine GGW_ppBSE(TDA_W,TDA,dBSE,dTDA,eta,nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,
call GGW_ppBSE_dynamic_perturbation(dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, & call GGW_ppBSE_dynamic_perturbation(dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
!----------------!
! Upfolded ppBSE !
!----------------!
call GGW_ppBSE_upfolded(nOrb,nC,nO,nV,nR,nS,ERI,rho_RPA,OmRPA,eGW)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)

16
src/GW/GGW_ppBSE_dynamic_kernel_D.f90
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@ -53,25 +53,25 @@ subroutine GGW_ppBSE_dynamic_kernel_D(eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,eGW,Om,
do m=1,nS do m=1,nS
dem = OmBSE - eGW(k) + Om(m) - eGW(i) dem = OmBSE - eGW(k) + 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(k) + Om(m) - eGW(j) dem = OmBSE - eGW(k) + 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
dem = OmBSE - eGW(l) + Om(m) - eGW(j) dem = OmBSE - eGW(l) + 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(l) + Om(m) - eGW(i) dem = OmBSE - eGW(l) + 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)

2
src/GW/GGW_ppBSE_static_kernel_D.f90
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@ -55,7 +55,7 @@ subroutine GGW_ppBSE_static_kernel_D(eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,ERI,Om,r
+ rho(i,l,m)*rho(j,k,m)*Om(m)/eps + rho(i,l,m)*rho(j,k,m)*Om(m)/eps
end do end do
KD(ij,kl) = 2d0*lambda*chi KD(ij,kl) = lambda*chi
end do end do
end do end do

4
src/GW/RGW_ppBSE_upfolded.f90
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@ -76,7 +76,7 @@ subroutine RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW)
n3h1p = n2h*n1h1p n3h1p = n2h*n1h1p
n3p1h = n2p*n1h1p n3p1h = n2p*n1h1p
nH = n1h1p + 4*n3h1p nH = n2h + 4*n3h1p
! Memory allocation ! Memory allocation
@ -220,8 +220,6 @@ subroutine RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW)
! Diagonalize supermatrix ! ! Diagonalize supermatrix !
!-------------------------! !-------------------------!
call matout(nH,nH,H)
call diagonalize_general_matrix(nH,H,OmBSE,X) call diagonalize_general_matrix(nH,H,OmBSE,X)
do s=1,nH do s=1,nH