LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-12-22 04:13:31 +01:00
Code Releases Activity

Merge branch 'master' of github.com:scemama/qmcchem

Browse Source
This commit is contained in:
Anthony Scemama 2017-10-09 19:59:13 +02:00
commit da03903782
1 changed files with 42 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

42
src/TOOLS/invert.irp.f
View File

@ -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)