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https://github.com/QuantumPackage/qp2.git
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103 lines
2.9 KiB
Fortran
103 lines
2.9 KiB
Fortran
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double precision function v_extra_nucl_extra_ao(i_ao,j_ao)
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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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! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne^{extra}(r)$.
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!
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!
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! where BOTH $\chi_i(r)$ AND $\chi_j(r)$ belongs to the EXTRA basis
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!
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! and v_ne^{extra}(r) is the Coulomb potential coming from the EXTRA nuclei
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END_DOC
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integer, intent(in) ::i_ao,j_ao
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double precision :: mu_in,charge,coord(3)
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double precision :: NAI_pol_mult_erf_ao_extra
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mu_in = 1.d10
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integer :: i
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v_extra_nucl_extra_ao = 0.d0
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do i = 1, extra_nucl_num
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charge = extra_nucl_charge(i)
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coord(1:3) = extra_nucl_coord_transp(1:3,i)
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v_extra_nucl_extra_ao -= charge * NAI_pol_mult_erf_ao_extra(i_ao, j_ao, mu_in, coord)
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enddo
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end
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double precision function v_nucl_extra_ao(i_ao,j_ao)
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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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! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne(r)$.
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!
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!
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! where BOTH $\chi_i(r)$ AND $\chi_j(r)$ belongs to the EXTRA basis
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!
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! and v_ne(r) is the Coulomb potential coming from the REGULAR nuclei
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END_DOC
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integer, intent(in) ::i_ao,j_ao
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double precision :: mu_in,charge,coord(3)
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double precision :: NAI_pol_mult_erf_ao_extra
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mu_in = 1.d10
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integer :: i
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v_nucl_extra_ao = 0.d0
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do i = 1, nucl_num
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charge = nucl_charge(i)
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coord(1:3) = nucl_coord_transp(1:3,i)
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v_nucl_extra_ao -= charge * NAI_pol_mult_erf_ao_extra(i_ao, j_ao, mu_in, coord)
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enddo
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end
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double precision function v_extra_nucl_mixed_ao(i_ao,j_ao)
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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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! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne^{extra}(r)$.
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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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!
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! and v_ne^{extra}(r) is the Coulomb potential coming from the EXTRA nuclei
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END_DOC
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integer, intent(in) ::i_ao,j_ao
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double precision :: mu_in,charge,coord(3)
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double precision :: NAI_pol_mult_erf_ao_extra_mixed
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mu_in = 1.d10
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integer :: i
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v_extra_nucl_mixed_ao = 0.d0
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do i = 1, extra_nucl_num
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charge = extra_nucl_charge(i)
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coord(1:3) = extra_nucl_coord_transp(1:3,i)
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v_extra_nucl_mixed_ao -= charge * NAI_pol_mult_erf_ao_extra_mixed(i_ao, j_ao, mu_in, coord)
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enddo
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end
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double precision function v_nucl_mixed_ao(i_ao,j_ao)
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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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! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne(r)$.
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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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!
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! and v_ne(r) is the Coulomb potential coming from the REGULAR nuclei
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END_DOC
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integer, intent(in) ::i_ao,j_ao
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double precision :: mu_in,charge,coord(3)
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double precision :: NAI_pol_mult_erf_ao_extra_mixed
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mu_in = 1.d10
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integer :: i
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v_nucl_mixed_ao = 0.d0
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do i = 1, nucl_num
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charge = nucl_charge(i)
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coord(1:3) = nucl_coord_transp(1:3,i)
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v_nucl_mixed_ao -= charge * NAI_pol_mult_erf_ao_extra_mixed(i_ao, j_ao, mu_in, coord)
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enddo
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end
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