From a89daa602be30bf127b00f56fcfb54988b530658 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Jul 2017 18:08:34 +0200 Subject: [PATCH] Added header to inverse --- src/TOOLS/invert.irp.f | 42 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 42 insertions(+) diff --git a/src/TOOLS/invert.irp.f b/src/TOOLS/invert.irp.f index 98e1ff3..202c0cb 100644 --- a/src/TOOLS/invert.irp.f +++ b/src/TOOLS/invert.irp.f @@ -1,3 +1,45 @@ +! This file contains the fast inversion routines of QMC=Chem for +! small matrices. It may be downloaded here: +! https://raw.githubusercontent.com/scemama/qmcchem/master/src/TOOLS/invert.irp.f +! +! To use it in your Fortran code, you will need to~: +! 1) rename it inverse.f90 +! 2) replace all $IRP_ALIGN occurences by +! a) 16 for SSE4.2 +! b) 32 for AVX or AVX2 +! c) 64 for AVX-512 +! +! +! GPL license : +! ------------- +! +! QMC=Chem : Quantum Monte Carlo for Chemistry +! Copyright (C) 2009 Anthony SCEMAMA +! +! This program is free software; you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by +! the Free Software Foundation; either version 2 of the License, or +! (at your option) any later version. +! +! This program is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU General Public License for more details. +! +! You should have received a copy of the GNU General Public License along +! with this program; if not, write to the Free Software Foundation, Inc., +! 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. +! +! Anthony Scemama +! LCPQ - IRSAMC - CNRS +! Universite Paul Sabatier +! 118, route de Narbonne +! 31062 Toulouse Cedex 4 +! scemama@irsamc.ups-tlse.fr +! +! + + subroutine invert(a,LDA,na,det_l) implicit none double precision, intent(inout) :: a (LDA,na)