From b5b0cdb27a734162c2f0ab90e0aa83b33d13d490 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 8 Feb 2024 08:50:14 +0100 Subject: [PATCH] README.md --- README.md | 4 ++++ external/ezfio | 2 +- external/irpf90 | 2 +- src/ao_one_e_ints/spread_dipole_ao.irp.f | 2 +- 4 files changed, 7 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index b03f2ecc..5a35f63d 100644 --- 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 diff --git a/external/ezfio b/external/ezfio index d5805497..dba01c4f 160000 --- a/external/ezfio +++ b/external/ezfio @@ -1 +1 @@ -Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93 +Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3 diff --git a/external/irpf90 b/external/irpf90 index 0007f72f..4ab1b175 160000 --- a/external/irpf90 +++ b/external/irpf90 @@ -1 +1 @@ -Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102 +Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6 diff --git a/src/ao_one_e_ints/spread_dipole_ao.irp.f b/src/ao_one_e_ints/spread_dipole_ao.irp.f index c52d0548..86469a3f 100644 --- 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