diff --git a/README b/README index f98a3fa..6b03923 100644 --- a/README +++ b/README @@ -2,6 +2,7 @@ Copyright (C) 2008- Jiri Pittner or complex versions written by Roman Curik + cuda interface contributed by Miroslav Sulc 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 @@ -29,8 +30,11 @@ on the other hand it does NOT optimize matrix expressions, you should yourself c vec.h, vec.cc : vector class mat.h, mat.cc : general matrix class smat.h, smat.cc: symmetric matrix class +vecmat3.h, vecmat3.cc : simplified class for 3-dimensional entities +quaternion.h, quaternion.cc : quaternions and 3-dim rotations sparsemat.h sparsemat.cc: sparse matrix class sparsesmat.h sparsesmat.cc: sparse symmetric matrix class +csrmat.h, csrmat.cc: unfinished work on compressed row format sparse matrices nonclass.h nonclass.cc: some methods not belonging to a class - linear solver, diagonalization conjgrad.h: conjugate gradient sparse linear solver gmres.h: generalized minimal residual sparse linear solver @@ -40,11 +44,13 @@ bitvector.h: bit vector class bisection.h: generic bisection search diis.h: DIIS convergence acceleration davidson.h: Davidson (modified Lanczos) sparse matrix diagonalization -fourindex.h: class for four-index quantities, in particular two-electron integrals in quantum chemistry, allows transparent access to externally stored integrals +fourindex.h, fourindex.cc: class for four-index quantities, in particular two-electron integrals in quantum chemistry, allows transparent access to externally stored integrals auxstorage.h: class facilitating simple file IO for the vectors and matrices +permutation.h, qsort.h : permutations and sorting INSTALLATION: +0. autoreconf --install if ./configure does not exist 1. ./configure with DEBUG, OPTIMIZE and MATPTR options, export CXXFLAGS=-I and export LDFLAGS=-L (and possibly added -latlas -lcblas) pointing to your preferred BLAS/LAPACK, your preferred --prefix and --enable/--disable options for optimization and debugging 2. make