mirror of
https://github.com/pfloos/quack
synced 2024-06-02 03:15:31 +02:00
114 lines
3.7 KiB
Fortran
114 lines
3.7 KiB
Fortran
subroutine unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt, &
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nHaa,nHab,nHbb,nHt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1,X1,Y1,Omega2,X2,Y2,&
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EcRPA)
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! Compute linear response for unrestricted formalism
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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) :: ispin
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logical,intent(in) :: TDA
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nPaa
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integer,intent(in) :: nPab
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integer,intent(in) :: nPbb
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integer,intent(in) :: nPt
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integer,intent(in) :: nHaa
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integer,intent(in) :: nHab
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integer,intent(in) :: nHbb
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integer,intent(in) :: nHt
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double precision,intent(in) :: lambda
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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! Local variables
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double precision,external :: trace_matrix
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double precision :: EcRPA1
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double precision :: EcRPA2
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double precision,allocatable :: C(:,:)
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double precision,allocatable :: B(:,:)
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double precision,allocatable :: D(:,:)
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double precision,allocatable :: M(:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: Omega(:)
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! Output variables
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double precision,intent(out) :: Omega1(nPt)
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double precision,intent(out) :: X1(nPt,nPt)
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double precision,intent(out) :: Y1(nHt,nPt)
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double precision,intent(out) :: Omega2(nHt)
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double precision,intent(out) :: X2(nPt,nHt)
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double precision,intent(out) :: Y2(nHt,nHt)
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double precision,intent(out) :: EcRPA
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! Memory allocation
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allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt),&
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Omega(nPt+nHt))
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!write(*,*) 'ispin', ispin
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!write(*,*) 'nPt', nPt
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!write(*,*) 'nHt', nHt
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! Build C, B and D matrices for the pp channel
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call unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,lambda,&
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e,ERI_aaaa,ERI_aabb,ERI_bbbb,C)
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!call matout(nPt,nPt,C)
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!write(*,*) 'Hello'
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call unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa,&
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nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,B)
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!call matout(nPt,nHt,B)
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!write(*,*) 'Hello'
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call unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,lambda,&
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ERI_aaaa,ERI_aabb,ERI_bbbb,D)
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!call matout(nHt,nHt,D)
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!write(*,*) 'Hello'
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! Diagonal blocks
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M( 1:nPt , 1:nPt) = + C(1:nPt,1:nPt)
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M(nPt+1:nPt+nHt,nPt+1:nPt+nHt) = - D(1:nHt,1:nHt)
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! Off-diagonal blocks
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M( 1:nPt ,nPt+1:nHt+nPt) = - B(1:nPt,1:nHt)
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M(nPt+1:nHt+nPt, 1:nPt) = + transpose(B(1:nPt,1:nHt))
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!call matout(nPt+nHt,nPt+nHt,M)
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! Diagonalize the p-h matrix
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! if(nHt+nPt > 0) call diagonalize_general_matrix(nHt+nPt,M,Omega,Z)
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! Split the various quantities in p-p and h-h parts
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! call sort_ppRPA(nHt,nPt,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),&
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!Y2(:,:))
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! end if Pourquoi ne faut-il pas de end if ici ?
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! Compute the RPA correlation energy
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! EcRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nPt,C(:,:)) - trace_matrix(nHt,D(:,:)) )
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! EcRPA1 = +sum(Omega1(:)) - trace_matrix(nPt,C(:,:))
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! EcRPA2 = -sum(Omega2(:)) - trace_matrix(nHt,D(:,:))
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! if(abs(EcRPA - EcRPA1) > 1d-6 .or. abs(EcRPA - EcRPA2) > 1d-6) &
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! print*,'!!! Issue in pp-RPA linear reponse calculation RPA1 != RPA2 !!!'
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end subroutine unrestricted_linear_response_pp
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