subroutine density_matrix(nBas,nEns,nO,c,P) ! Calculate density matrices implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nEns integer,intent(in) :: nO(nspin) double precision,intent(in) :: c(nBas,nBas,nspin) ! Local variables integer :: ispin ! Output variables double precision,intent(out) :: P(nBas,nBas,nspin,nEns) ! Ground state density matrix do ispin=1,nspin P(:,:,ispin,1) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin))) end do ! Singly-excited state density matrix P(:,:,1,2) = matmul(c(:,1:nO(1)-1,1),transpose(c(:,1:nO(1)-1,1))) & + matmul(c(:,nO(1)+1:nO(1)+1,1),transpose(c(:,nO(1)+1:nO(1)+1,1))) P(:,:,2,2) = matmul(c(:,1:nO(2),2),transpose(c(:,1:nO(2),2))) ! Doubly-excited state density matrix do ispin=1,nspin P(:,:,ispin,3) = matmul(c(:,1:nO(ispin)-1,ispin),transpose(c(:,1:nO(ispin)-1,ispin))) & + matmul(c(:,nO(ispin)+1:nO(ispin)+1,ispin),transpose(c(:,nO(ispin)+1:nO(ispin)+1,ispin))) end do end subroutine density_matrix