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https://github.com/LCPQ/quantum_package
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61 lines
1.7 KiB
Fortran
61 lines
1.7 KiB
Fortran
BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]
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implicit none
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integer :: i1,j1,i,j
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double precision :: c_i1,c_j1
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BEGIN_DOC
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! interaction nuclear electron on the MO basis
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END_DOC
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mo_nucl_elec_integral = 0.d0
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
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!$OMP mo_nucl_elec_integral, ao_nucl_elec_integral)
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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do i1 = 1,ao_num
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c_i1 = mo_coef(i1,i)
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do j1 = 1,ao_num
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c_j1 = c_i1*mo_coef(j1,j)
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mo_nucl_elec_integral(j,i) = mo_nucl_elec_integral(j,i) + &
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c_j1 * ao_nucl_elec_integral(j1,i1)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num_align,mo_tot_num,nucl_num)]
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implicit none
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integer :: i1,j1,i,j,k
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double precision :: c_i1,c_j1
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BEGIN_DOC
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! mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
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! where Rk is the geometry of the kth atom
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END_DOC
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mo_nucl_elec_integral_per_atom = 0.d0
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do k = 1, nucl_num
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
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!$OMP mo_nucl_elec_integral_per_atom, ao_nucl_elec_integral_per_atom,k)
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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do i1 = 1,ao_num
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c_i1 = mo_coef(i1,i)
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do j1 = 1,ao_num
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c_j1 = c_i1*mo_coef(j1,j)
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mo_nucl_elec_integral_per_atom(j,i,k) = mo_nucl_elec_integral_per_atom(j,i,k) + &
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c_j1 * ao_nucl_elec_integral_per_atom(j1,i1,k)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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enddo
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END_PROVIDER
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