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https://github.com/pfloos/quack
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133 lines
3.5 KiB
Fortran
133 lines
3.5 KiB
Fortran
subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1,Y1,Omega2,X2,Y2,EcppRPA)
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! Compute the p-p channel of the linear response: see Scueria et al. JCP 139, 104113 (2013)
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: BSE
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integer,intent(in) :: ispin,nBas,nC,nO,nV,nR
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: ab,cd,ij,kl
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double precision :: trace_matrix
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double precision,allocatable :: B(:,:)
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double precision,allocatable :: C(:,:)
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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(nVV)
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double precision,intent(out) :: X1(nVV,nVV)
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double precision,intent(out) :: Y1(nOO,nVV)
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double precision,intent(out) :: Omega2(nOO)
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double precision,intent(out) :: X2(nVV,nOO)
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double precision,intent(out) :: Y2(nOO,nOO)
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double precision,intent(out) :: EcppRPA
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! Memory allocation
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allocate(B(nVV,nOO),C(nVV,nVV),D(nOO,nOO),M(nOO+nVV,nOO+nVV),Z(nOO+nVV,nOO+nVV),Omega(nOO+nVV))
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! Build B, C and D matrices for the pp channel
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call linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B)
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call linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C)
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call linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D)
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!------------------------------------------------------------------------
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! Solve the p-p eigenproblem
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!------------------------------------------------------------------------
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!
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! | C -B | | X1 X2 | | w1 0 | | X1 X2 |
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! | | | | = | | | |
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! | Bt -D | | Y1 Y2 | | 0 w2 | | Y1 Y2 |
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!
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! Diagonal blocks
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M( 1:nVV , 1:nVV) = + C(1:nVV,1:nVV)
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M(nVV+1:nVV+nOO,nVV+1:nVV+nOO) = - D(1:nOO,1:nOO)
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! Off-diagonal blocks
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M( 1:nVV ,nVV+1:nOO+nVV) = - B(1:nVV,1:nOO)
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M(nVV+1:nOO+nVV, 1:nVV) = + transpose(B(1:nVV,1:nOO))
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open(unit=42,file='B.dat')
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open(unit=43,file='C.dat')
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open(unit=44,file='D.dat')
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do ab=1,nVV
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do ij=1,nOO
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write(42,*) ab,ij,B(ab,ij)
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end do
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end do
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do ab=1,nVV
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do cd=1,nVV
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write(43,*) ab,cd,C(ab,cd)
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end do
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end do
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do ij=1,nOO
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do kl=1,nOO
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write(44,*) ij,kl,D(ij,kl)
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end do
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end do
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close(42)
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close(43)
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close(44)
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! print*, 'pp-RPA matrix'
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! call matout(nOO+nVV,nOO+nVV,M(:,:))
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! Diagonalize the p-h matrix
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call diagonalize_general_matrix(nOO+nVV,M,Omega,Z)
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! write(*,*) 'pp-RPA excitation energies'
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! call matout(nOO+nVV,1,Omega(:))
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! write(*,*)
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! Split the various quantities in p-p and h-h parts
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call sort_ppRPA(nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
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! Compute the RPA correlation energy
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! EcppRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) )
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EcppRPA = +sum(Omega1(:)) - trace_matrix(nVV,C(:,:))
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! EcppRPA = -sum(Omega2(:)) - trace_matrix(nOO,D(:,:))
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! write(*,*)'X1'
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! call matout(nVV,nVV,X1)
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! write(*,*)'Y1'
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! call matout(nVV,nOO,Y1)
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! write(*,*)'X2'
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! call matout(nOO,nVV,X2)
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! write(*,*)'Y2'
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! call matout(nOO,nOO,Y2)
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! print*,'Ec(pp-RPA) = ',EcppRPA
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! print*,'Eigenvalues'
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! call matout(nOO+nVV,1,Omega)
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! print*,'Eigenvectors'
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! call matout(nOO+nVV,nOO+nVV,matmul(transpose(Z),Z))
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end subroutine linear_response_pp
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