This package was not written by me and all credit goes to the original authors (L. Genovese et al.).
I needed a free-space Poisson solver in 3D, and have downloaded this GPL-licensed solver from the Computational Physics website of the University of Basel, through this link. The solver is part of the BigDFT code.
I've made a couple of small modifications, which are perhaps useful for others:
- Simplify the makefile
- Always require MPI for building
- Build a static library, so that the solver can easily be embedded
- By default, disable printed output (so the solver stays quiet)
- Add usage instructions to PSolver example
Requirements: gfortran (or another Fortran compiler) and MPI.
The original README is copied below:
Copyright (C) 2006 BigDFT Group This file is part of BigDFT. 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, 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; see the file COPYING. If not, write to the Free Software Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
This Poisson Solver is part of the BigDFT project but can also be used separately. All the source files of this directory
ABINIT-common/defs_basis.F90 ABINIT-common/defs_datatypes.F90 ABINIT-common/defs_xc.F90 ABINIT-common/drivexc.F90 ABINIT-common/xctetr.F90 ABINIT-common/xcwign.F90 ABINIT-common/xcxalp.F90 ABINIT-common/xchelu.F90 ABINIT-common/xcpzca.F90 ABINIT-common/xcspol.F90 ABINIT-common/xchcth.F90 ABINIT-common/xclb.F90 ABINIT-common/xcpbe.F90 ABINIT-common/invcb.F90 Poisson_Solver.f90 PSolver.f90 timing.f90 dcopy.f perfdata.inc lazy_100.inc lazy_16.inc lazy_24.inc lazy_40.inc lazy_60.inc lazy_14.inc lazy_20.inc lazy_30.inc lazy_50.inc lazy_8.inc PSolver_Main.f90 Build_Kernel.f90 PSolver_Base.f90 xcenergy.f90 3Dgradient.f90 fft3d.f90 scaling_function.f90 Makefile bench.csh perfdata.t
are delivered under the GNU General Public License; please see the file COPYING for copying conditions.
See the file INSTALL for generic compilation and installation instructions.
This Poisson Solver code is built following the method described in the papers
Genovese, L; Deutsch, T; Goedecker, S. Journal of Chemical Physics, 127 (5), 054704 (2007). Efficient and accurate three-dimensional Poisson solver for surface problems. http://dx.doi.org/10.1063/1.2754685
Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G. Journal of Chemical Physics, 125 (7), 074105 (2006). Efficient solution of Poisson's equation with free boundary conditions http://dx.doi.org/10.1063/1.2335442
Citing of this references is greatly appreciated if the routines are used for scientific work.