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@ -444,12 +444,15 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, ao_two_e_integral_schwartz, (ao_num, ao_num) ]
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implicit none
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BEGIN_DOC
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! Needed to compute Schwartz inequalities
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END_DOC
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implicit none
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integer :: i, k
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double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
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@ -468,6 +471,7 @@ BEGIN_PROVIDER [ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ]
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END_PROVIDER
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! ---
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double precision function general_primitive_integral(dim, &
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P_new,P_center,fact_p,p,p_inv,iorder_p, &
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@ -93,40 +93,47 @@ subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
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end
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! ---
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subroutine overlap_x_abs(A_center, B_center, alpha, beta, power_A, power_B, overlap_x, lower_exp_val, dx, nx)
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implicit none
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BEGIN_DOC
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! .. math ::
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!
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! \int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx
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!
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END_DOC
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integer :: i,j,k,l
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integer,intent(in) :: power_A,power_B
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double precision, intent(in) :: lower_exp_val
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double precision,intent(in) :: A_center, B_center,alpha,beta
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implicit none
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integer, intent(in) :: power_A, power_B, nx
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double precision, intent(in) :: lower_exp_val, A_center, B_center, alpha, beta
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double precision, intent(out) :: overlap_x, dx
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integer, intent(in) :: nx
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integer :: i, j, k, l
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double precision :: x_min, x_max, domain, x, factor, dist, p, p_inv, rho
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double precision :: P_center
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double precision :: tmp
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if(power_A.lt.0 .or. power_B.lt.0) then
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overlap_x = 0.d0
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dx = 0.d0
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return
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endif
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p = alpha + beta
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p_inv = 1.d0/p
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rho = alpha * beta * p_inv
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dist = (A_center - B_center)*(A_center - B_center)
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P_center = (alpha * A_center + beta * B_center) * p_inv
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if(rho*dist.gt.80.d0) then
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overlap_x= 0.d0
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return
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endif
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factor = dexp(-rho * dist)
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double precision :: tmp
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tmp = dsqrt(lower_exp_val/p)
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x_min = P_center - tmp
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