double precision function v_extra_nucl_extra_ao(i_ao,j_ao) implicit none BEGIN_DOC ! ! Computes the following integral : ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne^{extra}(r)$. ! ! ! where BOTH $\chi_i(r)$ AND $\chi_j(r)$ belongs to the EXTRA basis ! ! and v_ne^{extra}(r) is the Coulomb potential coming from the EXTRA nuclei END_DOC integer, intent(in) ::i_ao,j_ao double precision :: mu_in,charge,coord(3) double precision :: NAI_pol_mult_erf_ao_extra mu_in = 1.d10 integer :: i v_extra_nucl_extra_ao = 0.d0 do i = 1, extra_nucl_num charge = extra_nucl_charge(i) coord(1:3) = extra_nucl_coord_transp(1:3,i) v_extra_nucl_extra_ao -= charge * NAI_pol_mult_erf_ao_extra(i_ao, j_ao, mu_in, coord) enddo end double precision function v_nucl_extra_ao(i_ao,j_ao) implicit none BEGIN_DOC ! ! Computes the following integral : ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne(r)$. ! ! ! where BOTH $\chi_i(r)$ AND $\chi_j(r)$ belongs to the EXTRA basis ! ! and v_ne(r) is the Coulomb potential coming from the REGULAR nuclei END_DOC integer, intent(in) ::i_ao,j_ao double precision :: mu_in,charge,coord(3) double precision :: NAI_pol_mult_erf_ao_extra mu_in = 1.d10 integer :: i v_nucl_extra_ao = 0.d0 do i = 1, nucl_num charge = nucl_charge(i) coord(1:3) = nucl_coord_transp(1:3,i) v_nucl_extra_ao -= charge * NAI_pol_mult_erf_ao_extra(i_ao, j_ao, mu_in, coord) enddo end double precision function v_extra_nucl_mixed_ao(i_ao,j_ao) implicit none BEGIN_DOC ! ! Computes the following integral : ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne^{extra}(r)$. ! ! ! where $\chi_i(r)$ belongs to the EXTRA basis and $\chi_j(r)$ to the REGULAR basis ! ! and v_ne^{extra}(r) is the Coulomb potential coming from the EXTRA nuclei END_DOC integer, intent(in) ::i_ao,j_ao double precision :: mu_in,charge,coord(3) double precision :: NAI_pol_mult_erf_ao_extra_mixed mu_in = 1.d10 integer :: i v_extra_nucl_mixed_ao = 0.d0 do i = 1, extra_nucl_num charge = extra_nucl_charge(i) coord(1:3) = extra_nucl_coord_transp(1:3,i) v_extra_nucl_mixed_ao -= charge * NAI_pol_mult_erf_ao_extra_mixed(i_ao, j_ao, mu_in, coord) enddo end double precision function v_nucl_mixed_ao(i_ao,j_ao) implicit none BEGIN_DOC ! ! Computes the following integral : ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne(r)$. ! ! ! where $\chi_i(r)$ belongs to the EXTRA basis and $\chi_j(r)$ to the REGULAR basis ! ! and v_ne(r) is the Coulomb potential coming from the REGULAR nuclei END_DOC integer, intent(in) ::i_ao,j_ao double precision :: mu_in,charge,coord(3) double precision :: NAI_pol_mult_erf_ao_extra_mixed mu_in = 1.d10 integer :: i v_nucl_mixed_ao = 0.d0 do i = 1, nucl_num charge = nucl_charge(i) coord(1:3) = nucl_coord_transp(1:3,i) v_nucl_mixed_ao -= charge * NAI_pol_mult_erf_ao_extra_mixed(i_ao, j_ao, mu_in, coord) enddo end