Merge branch 'master' into dev-stable

QuantumPackage · Feb 8, 2024 · 56b57eb · 56b57eb
2 parents abc0aff + c89946b
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diff --git a/README.md b/README.md
@@ -1,3 +1,7 @@
+**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" --->

diff --git a/src/ao_one_e_ints/spread_dipole_ao.irp.f b/src/ao_one_e_ints/spread_dipole_ao.irp.f
@@ -224,7 +224,7 @@
  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