quantum_package/src/Integrals_Monoelec/pot_mo_ints.irp.f

BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]
 implicit none
 integer :: i1,j1,i,j
 double precision :: c_i1,c_j1
 BEGIN_DOC
! interaction nuclear electron on the MO basis
 END_DOC

 mo_nucl_elec_integral = 0.d0
 !$OMP PARALLEL DO DEFAULT(none) &
 !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
 !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
 !$OMP   mo_nucl_elec_integral, ao_nucl_elec_integral)
 do i = 1, mo_tot_num
   do j = 1, mo_tot_num
    do i1 = 1,ao_num
     c_i1 = mo_coef(i1,i)
     do j1 = 1,ao_num
       c_j1 = c_i1*mo_coef(j1,j)
       mo_nucl_elec_integral(j,i) = mo_nucl_elec_integral(j,i) + &
                             c_j1 * ao_nucl_elec_integral(j1,i1)
     enddo
    enddo
   enddo
 enddo
 !$OMP END PARALLEL DO
END_PROVIDER


BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num_align,mo_tot_num,nucl_num)]
 implicit none
 integer :: i1,j1,i,j,k
 double precision :: c_i1,c_j1
 BEGIN_DOC
! mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)> 
! where Rk is the geometry of the kth atom
 END_DOC

 mo_nucl_elec_integral_per_atom = 0.d0
 do k = 1, nucl_num 
 !$OMP PARALLEL DO DEFAULT(none) &
 !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
 !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
 !$OMP   mo_nucl_elec_integral_per_atom, ao_nucl_elec_integral_per_atom,k)
  do i = 1, mo_tot_num
    do j = 1, mo_tot_num
     do i1 = 1,ao_num
      c_i1 = mo_coef(i1,i)
      do j1 = 1,ao_num
        c_j1 = c_i1*mo_coef(j1,j)
        mo_nucl_elec_integral_per_atom(j,i,k) = mo_nucl_elec_integral_per_atom(j,i,k) + &
                                            c_j1 * ao_nucl_elec_integral_per_atom(j1,i1,k)
      enddo
     enddo
    enddo
  enddo
 !$OMP END PARALLEL DO
 enddo
END_PROVIDER