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README.md

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Anthony Scemama 2024-02-08 08:50:14 +01:00
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README.md
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**Important**: The Intel ifx compiler is not able to produce correct
executables for Quantum Package. Please use ifort as long as you can, and
consider switching to gfortran in the long term.
# Quantum Package 2.2
<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->

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src/ao_one_e_ints/spread_dipole_ao.irp.f
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subroutine overlap_bourrin_spread(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx)
BEGIN_DOC
! Computes the following integral :
! int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x ]
! int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x^2 ]
! needed for the dipole and those things
END_DOC
implicit none