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uf ppBSE

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This commit is contained in:
Pierre-Francois Loos 2024-09-24 17:18:45 +02:00
parent 27a1aaa5e9
commit dc0f77d525
2 changed files with 11 additions and 3 deletions
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8
src/GW/RGW_ppBSE.f90
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@ -253,6 +253,12 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
call RGW_ppBSE_dynamic_perturbation(ispin,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)
!----------------!
! Upfolded ppBSE !
!----------------!
call RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho_RPA,OmRPA,eGW)
deallocate(KB_sta,KC_sta,KD_sta)
deallocate(Om1,X1,Y1,Om2,X2,Y2)
@ -369,7 +375,7 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
! 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(Om1,X1,Y1,Om2,X2,Y2)

6
src/GW/RGW_ppBSE_upfolded.f90
View File

@ -182,10 +182,10 @@ subroutine RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW)
H(n2h+1*n3h1p+ijm,kl ) = +tmp1
H(kl ,n2h+1*n3h1p+ijm) = +tmp4
H(n2h+2*n3h1p+ijm,kl ) = -tmp2
H(n2h+2*n3h1p+ijm,kl ) = +tmp2
H(kl ,n2h+2*n3h1p+ijm) = +tmp3
H(n2h+3*n3h1p+ijm,kl ) = -tmp2
H(n2h+3*n3h1p+ijm,kl ) = +tmp2
H(kl ,n2h+3*n3h1p+ijm) = +tmp4
end do
@ -220,6 +220,8 @@ subroutine RGW_ppBSE_upfolded(ispin,nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW)
! Diagonalize supermatrix !
!-------------------------!
call matout(nH,nH,H)
call diagonalize_general_matrix(nH,H,OmBSE,X)
do s=1,nH