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fixed bug in cpx overlap

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This commit is contained in:
AbdAmmar 2024-10-19 23:20:37 +02:00
parent 60c406a659
commit a38bf1bcb2
1 changed files with 1 additions and 1 deletions
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src/utils/cgtos_one_e.irp.f
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@ -92,7 +92,7 @@ subroutine overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, pow
F_integral_tab(i) = Fc_integral(i, inv_sq_p) F_integral_tab(i) = Fc_integral(i, inv_sq_p)
enddo enddo
ab = alpha * beta * inv_sq_p ab = alpha * beta * inv_sq_p * inv_sq_p
arg = ab * (Ae_center(1) - Be_center(1)) & arg = ab * (Ae_center(1) - Be_center(1)) &
* (Ae_center(1) - Be_center(1)) * (Ae_center(1) - Be_center(1))