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https://github.com/pfloos/quack
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Merge branch 'master' of github.com:pfloos/QuAcK
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9ce21a9d2b
@ -1,4 +1,4 @@
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subroutine RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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subroutine RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho)
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! Compute excitation densities
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@ -6,42 +6,75 @@ subroutine RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nOrb
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
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double precision,intent(in) :: XpY(nS,nS)
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! Local variables
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integer :: ia,jb,p,q,j,b
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double precision, allocatable :: tmp(:,:,:)
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! Output variables
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double precision,intent(out) :: rho(nBas,nBas,nS)
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double precision,intent(out) :: rho(nOrb,nOrb,nS)
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rho(:,:,:) = 0d0
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!$OMP PARALLEL &
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!$OMP SHARED(nC,nBas,nR,nO,nS,rho,ERI,XpY) &
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!$OMP PRIVATE(q,p,jb,ia) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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if(nOrb .lt. 256) then
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allocate(tmp(nOrb,nOrb,nS))
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(p, q, j, b, jb) &
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!$OMP SHARED(nOrb, nC, nO, nR, ERI, tmp)
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!$OMP DO COLLAPSE(2)
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do p = 1, nOrb
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do q = 1, nOrb
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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do ia=1,nS
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rho(p,q,ia) = rho(p,q,ia) + ERI(p,j,q,b)*XpY(ia,jb)
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end do
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end do
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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do j = nC+1, nO
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do b = nO+1, nOrb-nR
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jb = jb + 1
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tmp(p,q,jb) = ERI(p,j,q,b)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm("N", "T", nOrb*nOrb, nS, nS, 1.d0, &
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tmp(1,1,1), nOrb*nOrb, XpY(1,1), nS, &
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0.d0, rho(1,1,1), nOrb*nOrb)
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deallocate(tmp)
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else
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rho(:,:,:) = 0d0
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!$OMP PARALLEL &
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!$OMP SHARED(nC,nOrb,nR,nO,nS,rho,ERI,XpY) &
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!$OMP PRIVATE(q,p,jb,ia) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nOrb-nR
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do p=nC+1,nOrb-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nOrb-nR
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jb = jb + 1
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do ia=1,nS
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rho(p,q,ia) = rho(p,q,ia) + ERI(p,j,q,b)*XpY(ia,jb)
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end do
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end do
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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endif
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end subroutine
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@ -41,6 +41,8 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
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integer :: i_data, supp_data_dbl_size, supp_data_int_size
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integer :: n_states, n_states_diag
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double precision :: tt1, tt2
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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@ -124,24 +126,61 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
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allocate(Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO))
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allocate(KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
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!print*, 'RGW_ppBSE_static_kernel_C:'
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!call wall_time(tt1)
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call RGW_ppBSE_static_kernel_C(ispin,eta,nOrb,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
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!call wall_time(tt2)
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!write(*,'(A,1X,F10.3)'), 'wall time for RGW_ppBSE_static_kernel_C (sec)', tt2-tt1
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!print*, 'RGW_ppBSE_static_kernel_D:'
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!call wall_time(tt1)
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call RGW_ppBSE_static_kernel_D(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
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if(.not.TDA) call RGW_ppBSE_static_kernel_B(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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!call wall_time(tt2)
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!write(*,'(A,1X,F10.3)'), 'wall time for RGW_ppBSE_static_kernel_D (sec)', tt2-tt1
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if(.not.TDA) then
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!print*, 'RGW_ppBSE_static_kernel_B:'
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!call wall_time(tt1)
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call RGW_ppBSE_static_kernel_B(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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!call wall_time(tt2)
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!write(*,'(A,1X,F10.3)'), 'wall time for RGW_ppBSE_static_kernel_B (sec)', tt2-tt1
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endif
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!print*, 'ppLR_C:'
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!call wall_time(tt1)
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call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
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!call wall_time(tt2)
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!write(*,'(A,1X,F10.3)'), 'wall time for ppLR_C (sec)', tt2-tt1
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!print*, 'ppLR_D:'
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!call wall_time(tt1)
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call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
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if(.not.TDA) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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!call wall_time(tt2)
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!write(*,'(A,1X,F10.3)'), 'wall time for ppLR_D (sec)', tt2-tt1
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if(.not.TDA) then
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!print*, 'ppLR_B:'
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!call wall_time(tt1)
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call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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!call wall_time(tt2)
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!write(*,'(A,1X,F10.3)'), 'wall time for ppLR_B (sec)', tt2-tt1
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endif
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Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
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Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
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Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
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!print*, 'ppLR:'
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!call wall_time(tt1)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
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deallocate(Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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!call wall_time(tt2)
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!write(*,'(A,1X,F10.3)'), 'wall time for ppLR (sec)', tt2-tt1
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!print*, 'LAPACK:'
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!print*, Om2
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!print*, Om1
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deallocate(Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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!
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! print*, 'LAPACK:'
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! print*, Om2
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! print*, Om1
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! ---
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@ -151,46 +190,46 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
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! Davidson
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! ---
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!n_states = nOO + 5
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!n_states_diag = n_states + 4
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!allocate(Om(nOO+nVV), R(nOO+nVV,n_states_diag))
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!supp_data_int = 1
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!allocate(supp_data_int(supp_data_int_size))
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!supp_data_int(1) = nS
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!supp_data_dbl_size = nS + nOrb*nOrb*nS + 1
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!allocate(supp_data_dbl(supp_data_dbl_size))
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!! scalars
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!supp_data_dbl(1) = eta
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!i_data = 1
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!! rho_RPA
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!do q = 1, nOrb
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! do p = 1, nOrb
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! do m = 1, nS
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! i_data = i_data + 1
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! supp_data_dbl(i_data) = rho_RPA(p,q,m)
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! enddo
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! enddo
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!enddo
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!! OmRPA
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!do m = 1, nS
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! i_data = i_data + 1
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! supp_data_dbl(i_data) = OmRPA(m)
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!enddo
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!call ppLR_davidson(ispin, TDA, nC, nO, nR, nOrb, nOO, nVV, &
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! 1.d0, & ! lambda
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! eGW(1), &
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! 0.d0, & ! eF
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! ERI(1,1,1,1), &
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! supp_data_int(1), supp_data_int_size, &
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! supp_data_dbl(1), supp_data_dbl_size, &
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! Om(1), R(1,1), n_states, n_states_diag, "GW")
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!deallocate(Om, R)
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!deallocate(supp_data_dbl, supp_data_int)
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!stop
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! n_states = nOO + 5
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! n_states_diag = n_states + 4
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! allocate(Om(nOO+nVV), R(nOO+nVV,n_states_diag))
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!
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! supp_data_int = 1
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! allocate(supp_data_int(supp_data_int_size))
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! supp_data_int(1) = nS
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!
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! supp_data_dbl_size = nS + nOrb*nOrb*nS + 1
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! allocate(supp_data_dbl(supp_data_dbl_size))
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! ! scalars
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! supp_data_dbl(1) = eta
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! i_data = 1
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! ! rho_RPA
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! do q = 1, nOrb
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! do p = 1, nOrb
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! do m = 1, nS
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! i_data = i_data + 1
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! supp_data_dbl(i_data) = rho_RPA(p,q,m)
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! enddo
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! enddo
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! enddo
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! ! OmRPA
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! do m = 1, nS
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! i_data = i_data + 1
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! supp_data_dbl(i_data) = OmRPA(m)
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! enddo
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!
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! call ppLR_davidson(ispin, TDA, nC, nO, nR, nOrb, nOO, nVV, &
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! 1.d0, & ! lambda
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! eGW(1), &
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! 0.d0, & ! eF
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! ERI(1,1,1,1), &
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! supp_data_int(1), supp_data_int_size, &
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! supp_data_dbl(1), supp_data_dbl_size, &
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! Om(1), R(1,1), n_states, n_states_diag, "GW")
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!
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! deallocate(Om, R)
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! deallocate(supp_data_dbl, supp_data_int)
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! stop
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! ---
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@ -33,8 +33,7 @@ subroutine ppLR_GW_HR_calc(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda, e, eF,
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call wall_time(t1)
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!if((nOO+nVV) .le. 20000) then
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if((nOO+nVV) .le. 2) then
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if((nOO+nVV) .le. 20000) then
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call ppLR_GW_HR_calc_oneshot(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda, e(1), eF, n_states_diag, &
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ERI(1,1,1,1), eta, rho(1,1,1), Om(1), U(1,1), W(1,1))
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