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https://github.com/QuantumPackage/qp2.git
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121 lines
3.4 KiB
Fortran
121 lines
3.4 KiB
Fortran
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! ---
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complex*16 function overlap_cgaussian_x(A_center, B_center, alpha, beta, power_A, power_B, dim)
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BEGIN_DOC
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!
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! \int_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha (x-A_x)^2) exp(- beta(x-B_X)^2) dx
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! with complex arguments
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!
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END_DOC
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implicit none
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include 'constants.include.F'
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integer, intent(in) :: dim, power_A, power_B
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complex*16, intent(in) :: A_center, B_center, alpha, beta
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integer :: i, iorder_p
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double precision :: fact_p_mod
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complex*16 :: P_new(0:max_dim), P_center, fact_p, p, inv_sq_p
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complex*16 :: Fc_integral
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call give_explicit_cpoly_and_cgaussian_x( P_new, P_center, p, fact_p, iorder_p &
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, alpha, beta, power_A, power_B, A_center, B_center, dim)
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fact_p_mod = dsqrt(real(fact_p)*real(fact_p) + aimag(fact_p)*aimag(fact_p))
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if(fact_p_mod .lt. 1.d-14) then
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overlap_cgaussian_x = (0.d0, 0.d0)
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return
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endif
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inv_sq_p = (1.d0, 0.d0) / zsqrt(p)
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overlap_cgaussian_x = (0.d0, 0.d0)
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do i = 0, iorder_p
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overlap_cgaussian_x += P_new(i) * Fc_integral(i, inv_sq_p)
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enddo
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overlap_cgaussian_x *= fact_p
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end function overlap_cgaussian_x
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! ---
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subroutine overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
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, overlap_x, overlap_y, overlap_z, overlap, dim )
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BEGIN_DOC
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!
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! S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx
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! S = S_x S_y S_z
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! for complex arguments
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!
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END_DOC
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implicit none
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include 'constants.include.F'
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integer, intent(in) :: dim, power_A(3), power_B(3)
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complex*16, intent(in) :: A_center(3), B_center(3), alpha, beta
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complex*16, intent(out) :: overlap_x, overlap_y, overlap_z, overlap
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integer :: i, nmax, iorder_p(3)
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double precision :: fact_p_mod
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complex*16 :: P_new(0:max_dim,3), P_center(3), fact_p, p, inv_sq_p
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complex*16 :: F_integral_tab(0:max_dim)
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complex*16 :: Fc_integral
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call give_explicit_cpoly_and_cgaussian(P_new, P_center, p, fact_p, iorder_p, alpha, beta, power_A, power_B, A_center, B_center, dim)
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fact_p_mod = dsqrt(real(fact_p)*real(fact_p) + aimag(fact_p)*aimag(fact_p))
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if(fact_p_mod .lt. 1.d-14) then
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overlap_x = (1.d-10, 0.d0)
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overlap_y = (1.d-10, 0.d0)
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overlap_z = (1.d-10, 0.d0)
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overlap = (1.d-10, 0.d0)
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return
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endif
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nmax = maxval(iorder_p)
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inv_sq_p = (1.d0, 0.d0) / zsqrt(p)
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do i = 0, nmax
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F_integral_tab(i) = Fc_integral(i, inv_sq_p)
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enddo
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overlap_x = P_new(0,1) * F_integral_tab(0)
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overlap_y = P_new(0,2) * F_integral_tab(0)
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overlap_z = P_new(0,3) * F_integral_tab(0)
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do i = 1, iorder_p(1)
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overlap_x = overlap_x + P_new(i,1) * F_integral_tab(i)
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enddo
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call cgaussian_product_x(alpha, A_center(1), beta, B_center(1), fact_p, p, P_center(1))
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overlap_x *= fact_p
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do i = 1, iorder_p(2)
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overlap_y = overlap_y + P_new(i,2) * F_integral_tab(i)
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enddo
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call cgaussian_product_x(alpha, A_center(2), beta, B_center(2), fact_p, p, P_center(2))
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overlap_y *= fact_p
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do i = 1, iorder_p(3)
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overlap_z = overlap_z + P_new(i,3) * F_integral_tab(i)
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enddo
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call cgaussian_product_x(alpha, A_center(3), beta, B_center(3), fact_p, p, P_center(3))
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overlap_z *= fact_p
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overlap = overlap_x * overlap_y * overlap_z
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end subroutine overlap_cgaussian_xyz
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! ---
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