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Pierre-Francois Loos 2024-09-19 17:09:20 +02:00
parent f6b18f3c2a
commit 486fde26d5
3 changed files with 42 additions and 45 deletions
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3
src/AOtoMO/AOtoMO_ERI_RHF.f90
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@ -1,6 +1,3 @@
! ---
subroutine AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO) subroutine AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm ! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm

84
src/GW/eomRG0W0.f90
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@ -81,7 +81,7 @@ subroutine eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Main loop over orbitals ! ! Main loop over orbitals !
!-------------------------! !-------------------------!
do p=nO,nO do p=nO,nO+1
H(:,:) = 0d0 H(:,:) = 0d0
@ -165,7 +165,7 @@ subroutine eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
H(1+ija,1+klc) & H(1+ija,1+klc) &
= ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) & = ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) &
- 2d0*ERI(j,c,a,l))*Kronecker_delta(i,k) - 2d0*ERI(j,c,a,l) - 2d0*ERI(j,l,a,c))*Kronecker_delta(i,k)
! H(1+n2h1p+n2p1h+ija,1+n2h1p+n2p1h+klc) & ! H(1+n2h1p+n2p1h+ija,1+n2h1p+n2p1h+klc) &
! = ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) & ! = ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) &
@ -197,7 +197,7 @@ subroutine eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
H(1+n2h1p+iab,1+n2h1p+kcd) & H(1+n2h1p+iab,1+n2h1p+kcd) &
= ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) & = ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) &
+ 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d) + 2d0*ERI(a,k,i,c) + 2d0*ERI(a,c,i,k))*Kronecker_delta(b,d)
! H(1+2*n2h1p+n2p1h+iab,1+2*n2h1p+n2p1h+kcd) & ! H(1+2*n2h1p+n2p1h+iab,1+2*n2h1p+n2p1h+kcd) &
! = ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) & ! = ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) &
! + 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d) ! + 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d)
@ -214,53 +214,53 @@ subroutine eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Block B2h1p ! ! Block B2h1p !
!-------------! !-------------!
ija = 0 ! ija = 0
do i=nC+1,nO ! do i=nC+1,nO
do j=nC+1,nO ! do j=nC+1,nO
do a=nO+1,nOrb-nR ! do a=nO+1,nOrb-nR
ija = ija + 1 ! ija = ija + 1
kcd = 0 ! kcd = 0
do k=nC+1,nO ! do k=nC+1,nO
do c=nO+1,nOrb-nR ! do c=nO+1,nOrb-nR
do d=nO+1,nOrb-nR ! do d=nO+1,nOrb-nR
kcd = kcd + 1 ! kcd = kcd + 1
!
H(1+ija,1+n2h1p+kcd) = - 2d0*ERI(j,k,a,c) ! H(1+ija,1+n2h1p+kcd) = - 2d0*ERI(j,k,a,c)
!
end do ! end do
end do ! end do
end do ! end do
!
end do ! end do
end do ! end do
end do ! end do
!-------------! !-------------!
! Block B2p1h ! ! Block B2p1h !
!-------------! !-------------!
iab = 0 ! iab = 0
do i=nC+1,nO ! do i=nC+1,nO
do a=nO+1,nOrb-nR ! do a=nO+1,nOrb-nR
do b=nO+1,nOrb-nR ! do b=nO+1,nOrb-nR
iab = iab + 1 ! iab = iab + 1
klc = 0 ! klc = 0
do k=nC+1,nO ! do k=nC+1,nO
do l=nC+1,nO ! do l=nC+1,nO
do c=nO+1,nOrb-nR ! do c=nO+1,nOrb-nR
klc = klc + 1 ! klc = klc + 1
H(1+n2h1p+iab,1+klc) = - 2d0*ERI(a,c,i,l) ! H(1+n2h1p+iab,1+klc) = - 2d0*ERI(a,c,i,l)
!
end do ! end do
end do ! end do
end do ! end do
!
end do ! end do
end do ! end do
end do ! end do
!-------------------------! !-------------------------!
! Diagonalize supermatrix ! ! Diagonalize supermatrix !