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123 lines
3.8 KiB
Fortran
123 lines
3.8 KiB
Fortran
BEGIN_PROVIDER [ double precision, pot_vne_A_extra_basis, (ao_extra_num,ao_extra_num)]
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implicit none
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BEGIN_DOC
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!
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! Computes the following integral :
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! $\sum_{R in nuclei} -Z <chi_i|1/|r-R||chi_j>$
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!
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!
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! where $\chi_i(r)$ AND $\chi_j(r)$ belongs to the extra basis
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END_DOC
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integer :: mu,nu,k_nucl
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double precision :: mu_in, R_nucl(3),charge_nucl, integral
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double precision :: NAI_pol_mult_erf_ao_extra
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mu_in = 10.d0**10
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pot_vne_A_extra_basis = 0.d0
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do mu = 1, ao_extra_num
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do nu = 1, ao_extra_num
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do k_nucl = 1, nucl_num
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R_nucl(1:3) = nucl_coord_transp(1:3,k_nucl)
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charge_nucl = nucl_charge(k_nucl)
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integral = NAI_pol_mult_erf_ao_extra(mu, nu, mu_in, R_nucl)
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pot_vne_A_extra_basis(nu,mu) += -integral * charge_nucl
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enddo
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enddo
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enddo
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END_PROVIDER
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double precision function NAI_pol_mult_erf_ao_extra(i_ao, j_ao, mu_in, C_center)
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BEGIN_DOC
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!
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! Computes the following integral :
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! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r - R_C|)}{|r - R_C|}$.
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!
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!
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! where $\chi_i(r)$ AND $\chi_j(r)$ belongs to the extra basis
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END_DOC
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implicit none
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integer, intent(in) :: i_ao, j_ao
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double precision, intent(in) :: mu_in, C_center(3)
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integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in
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double precision :: A_center(3), B_center(3), integral, alpha, beta
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double precision :: NAI_pol_mult_erf
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num_A = ao_extra_nucl(i_ao)
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power_A(1:3) = ao_extra_power(i_ao,1:3)
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A_center(1:3) = extra_nucl_coord(num_A,1:3)
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num_B = ao_extra_nucl(j_ao)
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power_B(1:3) = ao_extra_power(j_ao,1:3)
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B_center(1:3) = extra_nucl_coord(num_B,1:3)
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n_pt_in = n_pt_max_extra_basis_integrals
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NAI_pol_mult_erf_ao_extra = 0.d0
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do i = 1, ao_extra_prim_num(i_ao)
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alpha = ao_extra_expo_ordered_transp(i,i_ao)
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do j = 1, ao_extra_prim_num(j_ao)
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beta = ao_extra_expo_ordered_transp(j,j_ao)
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integral = NAI_pol_mult_erf(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_in,mu_in)
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NAI_pol_mult_erf_ao_extra += integral * ao_extra_coef_normalized_ordered_transp(j,j_ao) * ao_extra_coef_normalized_ordered_transp(i,i_ao)
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enddo
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enddo
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end function NAI_pol_mult_erf_ao_extra
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! ---
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double precision function NAI_pol_mult_erf_ao_extra_mixed(i_ao, j_ao, mu_in, C_center)
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BEGIN_DOC
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!
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! Computes the following integral :
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! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r - R_C|)}{|r - R_C|}$.
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!
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!
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! where $\chi_i(r)$ belongs to the extra basis and $\chi_j(r)$ to the regular basis
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END_DOC
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implicit none
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integer, intent(in) :: i_ao, j_ao
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double precision, intent(in) :: mu_in, C_center(3)
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integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in
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double precision :: A_center(3), B_center(3), integral, alpha, beta
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double precision :: NAI_pol_mult_erf
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! A = chi_i == extra basis
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num_A = ao_extra_nucl(i_ao)
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power_A(1:3) = ao_extra_power(i_ao,1:3)
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A_center(1:3) = extra_nucl_coord(num_A,1:3)
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! B = chi_j == regular basis
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num_B = ao_nucl(j_ao)
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power_B(1:3) = ao_power(j_ao,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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n_pt_in = max(n_pt_max_integrals,n_pt_max_extra_basis_integrals)
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NAI_pol_mult_erf_ao_extra_mixed = 0.d0
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do i = 1, ao_extra_prim_num(i_ao)
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alpha = ao_extra_expo_ordered_transp(i,i_ao)
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do j = 1, ao_prim_num(j_ao)
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beta = ao_expo_ordered_transp(j,j_ao)
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integral = NAI_pol_mult_erf(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_in,mu_in)
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NAI_pol_mult_erf_ao_extra_mixed += integral * ao_coef_normalized_ordered_transp(j,j_ao) * ao_extra_coef_normalized_ordered_transp(i,i_ao)
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enddo
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enddo
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end
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! ---
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