diff --git a/src/GF/GG0F2.f90 b/src/GF/GG0F2.f90 index 1ae1a66..bfd3a91 100644 --- a/src/GF/GG0F2.f90 +++ b/src/GF/GG0F2.f90 @@ -1,5 +1,5 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, & - nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) + nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF) ! Perform a one-shot second-order Green function calculation @@ -25,7 +25,7 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: ENuc - double precision,intent(in) :: ERHF + double precision,intent(in) :: EGHF double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) @@ -84,7 +84,7 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, ! Print results call GMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF,Ec) - call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec) + call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,EGHF,Ec) ! Perform BSE@GF2 calculation @@ -103,18 +103,18 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, ! Perform ppBSE@GF2 calculation -! if(doppBSE) then -! -! call GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) + if(doppBSE) then + + call GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) -! write(*,*) -! write(*,*)'-------------------------------------------------------------------------------' -! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 correlation energy =',EcBSE,' au' -! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 total energy =',ENuc + ERHF + EcBSE,' au' -! write(*,*)'-------------------------------------------------------------------------------' -! write(*,*) + write(*,*) + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 correlation energy =',EcBSE,' au' + write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 total energy =',ENuc + EGHF + EcBSE,' au' + write(*,*)'-------------------------------------------------------------------------------' + write(*,*) -! end if + end if ! Testing zone diff --git a/src/GF/GGF2_ppBSE.f90 b/src/GF/GGF2_ppBSE.f90 new file mode 100644 index 0000000..aa89da3 --- /dev/null +++ b/src/GF/GGF2_ppBSE.f90 @@ -0,0 +1,90 @@ +subroutine GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) + +! Compute the Bethe-Salpeter excitation energies at the pp level + + implicit none + include 'parameters.h' + +! Input variables + + logical,intent(in) :: TDA + logical,intent(in) :: dBSE + logical,intent(in) :: dTDA + + double precision,intent(in) :: eta + integer,intent(in) :: nBas + integer,intent(in) :: nC + integer,intent(in) :: nO + integer,intent(in) :: nV + integer,intent(in) :: nR + double precision,intent(in) :: eGF(nBas) + double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) + double precision,intent(in) :: dipole_int(nBas,nBas,ncart) + +! Local variables + + integer :: ispin + + integer :: nOO + integer :: nVV + + double precision,allocatable :: Bpp(:,:) + double precision,allocatable :: Cpp(:,:) + double precision,allocatable :: Dpp(:,:) + + double precision,allocatable :: Om1(:) + double precision,allocatable :: X1(:,:) + double precision,allocatable :: Y1(:,:) + + double precision,allocatable :: Om2(:) + double precision,allocatable :: X2(:,:) + double precision,allocatable :: Y2(:,:) + + double precision,allocatable :: KB_sta(:,:) + double precision,allocatable :: KC_sta(:,:) + double precision,allocatable :: KD_sta(:,:) + +! Output variables + + double precision,intent(out) :: EcBSE + + ispin = 4 + EcBSE = 0d0 + + nOO = nO*(nO-1)/2 + nVV = nV*(nV-1)/2 + + allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), & + Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), & + Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), & + KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO)) + + ! Compute BSE excitation energies + + if(.not.TDA) call RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta) + call RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta) + call RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta) + + if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) + call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp) + call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp) + + Bpp(:,:) = Bpp(:,:) + KB_sta(:,:) + Cpp(:,:) = Cpp(:,:) + KC_sta(:,:) + Dpp(:,:) = Dpp(:,:) + KD_sta(:,:) + + call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE) + + call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) + + !----------------------------------------------------! + ! Compute the dynamical screening at the ppBSE level ! + !----------------------------------------------------! + +! if(dBSE) & +! call RGF2_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, & +! Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) + + deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) + +end subroutine diff --git a/src/GF/RGF2_ppBSE_static_kernel_B.f90 b/src/GF/RGF2_ppBSE_static_kernel_B.f90 index f8525a5..be2572d 100644 --- a/src/GF/RGF2_ppBSE_static_kernel_B.f90 +++ b/src/GF/RGF2_ppBSE_static_kernel_B.f90 @@ -116,4 +116,44 @@ subroutine RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda, end if +! Second-order correlation kernel for the block B of the spinorbital manifold + + if(ispin == 4) then + + ab = 0 + do a=nO+1,nBas-nR + do b=a+1,nBas-nR + ab = ab + 1 + + ij = 0 + do i=nC+1,nO + do j=i+1,nO + ij = ij + 1 + + do k=nC+1,nO + do c=nO+1,nBas-nR + + dem = eGF(k) - eGF(c) + num = 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) + ERI(a,k,c,i)*ERI(b,c,k,j) + + KB_sta(ab,ij) = KB_sta(ab,ij) + 2d0*num*dem/(dem**2 + eta**2) + + dem = eGF(k) - eGF(c) + num = 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) + ERI(b,k,c,i)*ERI(a,c,k,j) + + KB_sta(ab,ij) = KB_sta(ab,ij) - 2d0*num*dem/(dem**2 + eta**2) + + end do + end do + + end do + end do + + end do + end do + + end if + end subroutine diff --git a/src/GF/RGF2_ppBSE_static_kernel_C.f90 b/src/GF/RGF2_ppBSE_static_kernel_C.f90 index d26dcfb..6c47166 100644 --- a/src/GF/RGF2_ppBSE_static_kernel_C.f90 +++ b/src/GF/RGF2_ppBSE_static_kernel_C.f90 @@ -39,7 +39,8 @@ subroutine RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI, KC_sta(:,:) = 0d0 eta2 = eta * eta - allocate(Om_tmp(nO,nV)) + allocate(Om_tmp(nBas,nBas)) + Om_tmp(:,:) = 0d0 ! Compute the energy differences and denominator once and store them in a temporary array !$OMP PARALLEL DEFAULT(NONE) PRIVATE(m,e,dem) SHARED(nC,nO,nBas,nR, eta2, eGF, Om_tmp) @@ -196,7 +197,46 @@ subroutine RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI, end if + if(ispin == 4) then + + ab = 0 + do a=nO+1,nBas-nR + do b=a+1,nBas-nR + ab = ab + 1 + + cd = 0 + do c=nO+1,nBas-nR + do d=c+1,nBas-nR + cd = cd + 1 + + do m=nC+1,nO + do e=nO+1,nBas-nR + + dem = eGF(m) - eGF(e) + num = 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) + ERI(a,m,e,c)*ERI(b,e,m,d) + + KC_sta(ab,cd) = KC_sta(ab,cd) + 2d0*num*dem/(dem**2 + eta**2) + + dem = eGF(m) - eGF(e) + num = 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) + ERI(b,m,e,c)*ERI(a,e,m,d) + + KC_sta(ab,cd) = KC_sta(ab,cd) - 2d0*num*dem/(dem**2 + eta**2) + + end do + end do + + end do + end do + + end do + end do + + end if +! Second-order correlation kernel for the block C of the spinorbital manifold + ! --- --- --- ! Naive implementation ! --- --- --- diff --git a/src/GF/RGF2_ppBSE_static_kernel_D.f90 b/src/GF/RGF2_ppBSE_static_kernel_D.f90 index ab02ade..4f91bd5 100644 --- a/src/GF/RGF2_ppBSE_static_kernel_D.f90 +++ b/src/GF/RGF2_ppBSE_static_kernel_D.f90 @@ -116,4 +116,44 @@ subroutine RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI, end if +! Second-order correlation kernel for the block D of the spinorbital manifold + + if(ispin == 4) then + + ij = 0 + do i=nC+1,nO + do j=i+1,nO + ij = ij + 1 + + kl = 0 + do k=nC+1,nO + do l=k+1,nO + kl = kl + 1 + + do m=nC+1,nO + do e=nO+1,nBas-nR + + dem = - eGF(e) + eGF(m) + num = 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) + ERI(i,e,m,k)*ERI(j,m,e,l) + + KD_sta(ij,kl) = KD_sta(ij,kl) + 2d0*num*dem/(dem**2 + eta**2) + + dem = - eGF(e) + eGF(m) + num = 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) + ERI(j,e,m,k)*ERI(i,m,e,l) + + KD_sta(ij,kl) = KD_sta(ij,kl) - 2d0*num*dem/(dem**2 + eta**2) + + end do + end do + + end do + end do + + end do + end do + + end if + end subroutine