qp2/src/mo_optimization/org/first_gradient_list_opt.org

• First gradient

First gradient

subroutine first_gradient_list_opt(tmp_n,m,list,v_grad)

  include 'constants.h'

  implicit none

  !===================================================================
  ! Compute the gradient of energy with respects to orbital rotations
  !===================================================================

  ! Check if read_wf = true, else :
  ! qp set determinant read_wf true

  ! in
  integer, intent(in) :: tmp_n,m,list(m)
  ! n : integer, n = m*(m-1)/2
  ! m = list_size
  
  ! out
  double precision, intent(out) :: v_grad(tmp_n)
  ! v_grad : double precision vector of length n containeing the gradient

  ! internal
  double precision, allocatable :: grad(:,:),A(:,:)
  double precision :: norm
  integer :: i,p,q,r,s,t,tmp_i,tmp_p,tmp_q,tmp_r,tmp_s,tmp_t
  ! grad : double precision matrix containing the gradient before the permutation
  ! A : double precision matrix containing the gradient after the permutation
  ! norm : double precision number, the norm of the vector gradient
  ! i,p,q,r,s,t : integer, indexes 
  ! istate : integer, the electronic state

  ! Function
  double precision :: get_two_e_integral, norm2
  ! get_two_e_integral :  double precision function that gives the two e integrals
  ! norm2 : double precision function that gives the norm of a vector
 
  ! Provided :
  ! mo_one_e_integrals : mono e- integrals
  ! get_two_e_integral : two e- integrals
  ! one_e_dm_mo : one body density matrix (state average)
  ! two_e_dm_mo : two body density matrix (state average)

   print*,'---first_gradient_list---'

  !============
  ! Allocation
  !============

  allocate(grad(m,m),A(m,m))

  !=============
  ! Calculation
  !=============

  v_grad = 0d0
  grad = 0d0

  do tmp_p = 1, m
    p = list(tmp_p)
    do tmp_q = 1, m
      q = list(tmp_q)
      !grad(tmp_p,tmp_q) = 0d0
      do r = 1, mo_num
        grad(tmp_p,tmp_q) = grad(tmp_p,tmp_q) + mo_one_e_integrals(p,r) * one_e_dm_mo(r,q) &
                               - mo_one_e_integrals(r,q) * one_e_dm_mo(p,r)

      enddo

      do r = 1, mo_num
        do s = 1, mo_num
          do t = 1, mo_num

            grad(tmp_p,tmp_q) = grad(tmp_p,tmp_q) &
                + get_two_e_integral(p,t,r,s,mo_integrals_map) * two_e_dm_mo(r,s,q,t) &
                - get_two_e_integral(r,s,q,t,mo_integrals_map) * two_e_dm_mo(p,t,r,s)
          enddo
        enddo
      enddo
    enddo
  enddo

  ! Conversion mo_num*mo_num matrix to mo_num(mo_num-1)/2 vector
  do tmp_i = 1, tmp_n
    call vec_to_mat_index(tmp_i,tmp_p,tmp_q)
    v_grad(tmp_i)=(grad(tmp_p,tmp_q) - grad(tmp_q,tmp_p))
  enddo  

  ! Display, vector containing the gradient elements 
  if (debug) then  
    print*,'Vector containing the gradient :'
    write(*,'(100(F10.5))') v_grad(1:tmp_n)
  endif  

  ! Norm of the vector
  norm = norm2(v_grad)
  print*, 'Norm : ', norm

  ! Matrix gradient
  A = 0d0
  do tmp_q = 1, m
    do tmp_p = 1, m
      A(tmp_p,tmp_q) = grad(tmp_p,tmp_q) - grad(tmp_q,tmp_p)
    enddo
  enddo

  ! Display, matrix containting the gradient elements
  if (debug) then
    print*,'Matrix containing the gradient :'
    do tmp_i = 1, m
      write(*,'(100(E12.5))') A(tmp_i,1:m)
    enddo
  endif

  !==============
  ! Deallocation
  !==============

  deallocate(grad,A)

  print*,'---End first_gradient_list---'

end subroutine