subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2) ! Compute the metric matrix for pp-RPA implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nOO integer,intent(in) :: nVV double precision,intent(in) :: Omega(nOO+nVV) double precision,intent(in) :: Z(nOO+nVV,nOO+nVV) ! Local variables integer :: pq,ab,ij ! Output variables double precision,intent(out) :: Omega1(nVV) double precision,intent(out) :: X1(nVV,nVV) double precision,intent(out) :: Y1(nOO,nVV) double precision,intent(out) :: Omega2(nOO) double precision,intent(out) :: X2(nVV,nOO) double precision,intent(out) :: Y2(nOO,nOO) ! Initializatiom Omega1(:) = 0d0 X1(:,:) = 0d0 Y1(:,:) = 0d0 Omega2(:) = 0d0 X2(:,:) = 0d0 Y2(:,:) = 0d0 ab = 0 ij = 0 do pq=1,nOO+nVV if(Omega(pq) > 0d0) then ab = ab + 1 Omega1(ab) = Omega(pq) X1(1:nVV,ab) = Z( 1: nVV,pq) Y1(1:nOO,ab) = Z(nVV+1:nOO+nVV,pq) else ij = ij + 1 Omega2(ij) = Omega(pq) X2(1:nVV,ij) = Z( 1: nVV,pq) Y2(1:nOO,ij) = Z(nVV+1:nOO+nVV,pq) end if end do if(minval(Omega1(:)) < 0d0 .or. ab /= nVV) call print_warning('You may have instabilities in pp-RPA!!') if(maxval(Omega2(:)) > 0d0 .or. ij /= nOO) call print_warning('You may have instabilities in pp-RPA!!') write(*,*) 'pp-RPA positive excitation energies' call matout(nVV,1,Omega1(:)) write(*,*) write(*,*) 'pp-RPA negative excitation energies' call matout(nOO,1,Omega2(:)) write(*,*) write(*,*) 'X1t.X1 - Y1t.Y1' call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1)) write(*,*) 'X2t.X2 - Y2t.Y2' call matout(nOO,nOO,matmul(transpose(X2),X2) - matmul(transpose(Y2),Y2)) write(*,*) 'X1t.X2 - Y1t.Y2' call matout(nVV,nOO,matmul(transpose(X1),X2) - matmul(transpose(Y1),Y2)) end subroutine sort_ppRPA