QuantumPackage/src/ao_one_e_ints/kin_ao_ints.irp.f

 BEGIN_PROVIDER [ double precision, ao_deriv2_x,(ao_num,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_deriv2_y,(ao_num,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_deriv2_z,(ao_num,ao_num) ]
  implicit none
  BEGIN_DOC
  ! Second derivative matrix elements in the |AO| basis.
  !
  ! .. math::
  !
  !   {\tt ao\_deriv2\_x} =
  !   \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
  !
  END_DOC
  integer :: i,j,n,l
  double precision :: f
  integer :: dim1
  double precision :: overlap, overlap_y, overlap_z
  double precision :: overlap_x0, overlap_y0, overlap_z0
  double precision :: alpha, beta, c
  double precision :: A_center(3), B_center(3)
  integer :: power_A(3), power_B(3)
  double precision :: d_a_2,d_2
  dim1=100

  ! -- Dummy call to provide everything
   A_center(:) = 0.d0
   B_center(:) = 1.d0
   alpha = 1.d0
   beta  = .1d0
   power_A = 1
   power_B = 0
  call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_a_2,overlap_z,overlap,dim1)
  ! --

  !$OMP PARALLEL DO SCHEDULE(GUIDED) &
  !$OMP DEFAULT(NONE) &
  !$OMP PRIVATE(A_center,B_center,power_A,power_B,&
  !$OMP  overlap_y, overlap_z, overlap, &
  !$OMP  alpha, beta,i,j,c,d_a_2,d_2,deriv_tmp, &
  !$OMP  overlap_x0,overlap_y0,overlap_z0) &
  !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
  !$OMP  ao_deriv2_x,ao_deriv2_y,ao_deriv2_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
  !$OMP  ao_expo_ordered_transp,dim1)
  do j=1,ao_num
   A_center(1) = nucl_coord( ao_nucl(j), 1 )
   A_center(2) = nucl_coord( ao_nucl(j), 2 )
   A_center(3) = nucl_coord( ao_nucl(j), 3 )
   power_A(1)  = ao_power( j, 1 )
   power_A(2)  = ao_power( j, 2 )
   power_A(3)  = ao_power( j, 3 )
   do i= 1,ao_num
    ao_deriv2_x(i,j)= 0.d0
    ao_deriv2_y(i,j)= 0.d0
    ao_deriv2_z(i,j)= 0.d0
    B_center(1) = nucl_coord( ao_nucl(i), 1 )
    B_center(2) = nucl_coord( ao_nucl(i), 2 )
    B_center(3) = nucl_coord( ao_nucl(i), 3 )
    power_B(1)  = ao_power( i, 1 )
    power_B(2)  = ao_power( i, 2 )
    power_B(3)  = ao_power( i, 3 )
    do n = 1,ao_prim_num(j)
     alpha = ao_expo_ordered_transp(n,j)
     do l = 1, ao_prim_num(i)
      beta = ao_expo_ordered_transp(l,i)
      call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x0,overlap_y0,overlap_z0,overlap,dim1)
      c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)

      power_A(1) = power_A(1)-2
      if (power_A(1)>-1) then
        call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,d_a_2,overlap_y,overlap_z,overlap,dim1)
      else
        d_a_2 = 0.d0
      endif
      power_A(1) = power_A(1)+4
      call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,d_2,overlap_y,overlap_z,overlap,dim1)
      power_A(1) = power_A(1)-2

      double precision :: deriv_tmp
      deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(1) +1.d0) * overlap_x0 &
      +power_A(1) * (power_A(1)-1.d0) * d_a_2 &
      +4.d0 * alpha * alpha * d_2   )*overlap_y0*overlap_z0

      ao_deriv2_x(i,j) += c*deriv_tmp
      power_A(2) = power_A(2)-2
      if (power_A(2)>-1) then
        call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_a_2,overlap_z,overlap,dim1)
      else
        d_a_2 = 0.d0
      endif
      power_A(2) = power_A(2)+4
      call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_2,overlap_z,overlap,dim1)
      power_A(2) = power_A(2)-2

      deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(2) +1.d0 ) * overlap_y0 &
      +power_A(2) * (power_A(2)-1.d0) * d_a_2 &
      +4.d0 * alpha * alpha * d_2   )*overlap_x0*overlap_z0
      ao_deriv2_y(i,j) += c*deriv_tmp

      power_A(3) = power_A(3)-2
      if (power_A(3)>-1) then
        call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,overlap_z,d_a_2,overlap,dim1)
      else
        d_a_2 = 0.d0
      endif
      power_A(3) = power_A(3)+4
      call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,overlap_z,d_2,overlap,dim1)
      power_A(3) = power_A(3)-2

      deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(3) +1.d0 ) * overlap_z0 &
      +power_A(3) * (power_A(3)-1.d0) * d_a_2 &
      +4.d0 * alpha * alpha * d_2   )*overlap_x0*overlap_y0
      ao_deriv2_z(i,j) += c*deriv_tmp

     enddo
    enddo
   enddo
  enddo
  !$OMP END PARALLEL DO

END_PROVIDER

BEGIN_PROVIDER [double precision, ao_kinetic_integrals, (ao_num,ao_num)]
  implicit none
  BEGIN_DOC
  ! Kinetic energy integrals in the |AO| basis.
  !
  ! $\langle \chi_i |\hat{T}| \chi_j \rangle$
  !
  END_DOC
  integer                        :: i,j,k,l

  if (read_ao_integrals_kinetic) then
    call ezfio_get_ao_one_e_ints_ao_integrals_kinetic(ao_kinetic_integrals)
    print *,  'AO kinetic integrals read from disk'
  else
    !$OMP PARALLEL DO DEFAULT(NONE) &
    !$OMP  PRIVATE(i,j) &
    !$OMP  SHARED(ao_num, ao_kinetic_integrals,ao_deriv2_x,ao_deriv2_y,ao_deriv2_z)
    do j = 1, ao_num
      do i = 1, ao_num
      ao_kinetic_integrals(i,j) = -0.5d0 * (ao_deriv2_x(i,j) + ao_deriv2_y(i,j) + ao_deriv2_z(i,j) )
      enddo
    enddo
    !$OMP END PARALLEL DO
  endif
  if (write_ao_integrals_kinetic) then
    call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(ao_kinetic_integrals)
    print *,  'AO kinetic integrals written to disk'
  endif
END_PROVIDER