diff --git a/logo/logo_quack.png b/logo/logo_quack.png index d2f5a4e..47e7ff1 100644 Binary files a/logo/logo_quack.png and b/logo/logo_quack.png differ diff --git a/src/AOtoMO/AOtoMO_ERI_RHF.f90 b/src/AOtoMO/AOtoMO_ERI_RHF.f90 index f9f64a2..888c92f 100644 --- a/src/AOtoMO/AOtoMO_ERI_RHF.f90 +++ b/src/AOtoMO/AOtoMO_ERI_RHF.f90 @@ -1,6 +1,3 @@ - -! --- - 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 diff --git a/src/GW/eomRG0W0.f90 b/src/GW/eomRG0W0.f90 index c85ee9a..cfa6b6f 100644 --- a/src/GW/eomRG0W0.f90 +++ b/src/GW/eomRG0W0.f90 @@ -81,7 +81,7 @@ subroutine eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) ! Main loop over orbitals ! !-------------------------! - do p=nO,nO + do p=nO,nO+1 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) & = ((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) & ! = ((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) & = ((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) & ! = ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) & ! + 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 ! !-------------! - ija = 0 - do i=nC+1,nO - do j=nC+1,nO - do a=nO+1,nOrb-nR - ija = ija + 1 +! ija = 0 +! do i=nC+1,nO +! do j=nC+1,nO +! do a=nO+1,nOrb-nR +! ija = ija + 1 - kcd = 0 - do k=nC+1,nO - do c=nO+1,nOrb-nR - do d=nO+1,nOrb-nR - kcd = kcd + 1 - - H(1+ija,1+n2h1p+kcd) = - 2d0*ERI(j,k,a,c) - - end do - end do - end do - - end do - end do - end do +! kcd = 0 +! do k=nC+1,nO +! do c=nO+1,nOrb-nR +! do d=nO+1,nOrb-nR +! kcd = kcd + 1 +! +! H(1+ija,1+n2h1p+kcd) = - 2d0*ERI(j,k,a,c) +! +! end do +! end do +! end do +! +! end do +! end do +! end do !-------------! ! Block B2p1h ! !-------------! - iab = 0 - do i=nC+1,nO - do a=nO+1,nOrb-nR - do b=nO+1,nOrb-nR - iab = iab + 1 +! iab = 0 +! do i=nC+1,nO +! do a=nO+1,nOrb-nR +! do b=nO+1,nOrb-nR +! iab = iab + 1 - klc = 0 - do k=nC+1,nO - do l=nC+1,nO - do c=nO+1,nOrb-nR - klc = klc + 1 +! klc = 0 +! do k=nC+1,nO +! do l=nC+1,nO +! do c=nO+1,nOrb-nR +! klc = klc + 1 - H(1+n2h1p+iab,1+klc) = - 2d0*ERI(a,c,i,l) - - end do - end do - end do - - end do - end do - end do +! H(1+n2h1p+iab,1+klc) = - 2d0*ERI(a,c,i,l) +! +! end do +! end do +! end do +! +! end do +! end do +! end do !-------------------------! ! Diagonalize supermatrix !