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https://github.com/pfloos/quack
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static screening
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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F T F F
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T F F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD DCD CCSD CCSD(T)
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@ -9,11 +9,11 @@
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# CIS* CIS(D) CID CISD
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F F F F
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# RPA* RPAx* ppRPA
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F F F
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T F F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0* evGW* qsGW*
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F F F
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F F T
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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128 0.0000001 T 5 1 1 T T
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128 0.0000001 T 5 1 1 F F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -1,4 +1,4 @@
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 1.4
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H 0.0 0.0 0.741
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53
src/MBPT/static_screening_WA.f90
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53
src/MBPT/static_screening_WA.f90
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subroutine static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WA)
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! Compute the OOVV block of the static screening W for the resonant block
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: WA(nS,nS)
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! Initialize
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WA(:,:) = 0d0
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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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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chi = 0d0
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do kc=1,nS
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eps = Omega(kc)**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
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enddo
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WA(ia,jb) = WA(ia,jb) + lambda*ERI(i,b,j,a) - 4d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine static_screening_WA
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53
src/MBPT/static_screening_WB.f90
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53
src/MBPT/static_screening_WB.f90
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subroutine static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WB)
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! Compute the static screening W for the coupling block
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: WB(nS,nS)
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! Initialize
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WB(:,:) = 0d0
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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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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chi = 0d0
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do kc=1,nS
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eps = Omega(kc)**2 + eta**2
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chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps
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enddo
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WB(ia,jb) = WB(ia,jb) + lambda*ERI(i,j,b,a) - 4d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine static_screening_WB
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