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Jiri Pittner 2021-04-22 11:23:23 +02:00
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@ -2,6 +2,7 @@
Copyright (C) 2008- Jiri Pittner <jiri.pittner@jh-inst.cas.cz> or <jiri@pittnerovi.com> Copyright (C) 2008- Jiri Pittner <jiri.pittner@jh-inst.cas.cz> or <jiri@pittnerovi.com>
complex versions written by Roman Curik <roman.curik@jh-inst.cas.cz> complex versions written by Roman Curik <roman.curik@jh-inst.cas.cz>
cuda interface contributed by Miroslav Sulc <miroslav.sulc@jh-inst.cas.cz>
This program is free software: you can redistribute it and/or modify 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 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 vec.h, vec.cc : vector class
mat.h, mat.cc : general matrix class mat.h, mat.cc : general matrix class
smat.h, smat.cc: symmetric 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 sparsemat.h sparsemat.cc: sparse matrix class
sparsesmat.h sparsesmat.cc: sparse symmetric 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 nonclass.h nonclass.cc: some methods not belonging to a class - linear solver, diagonalization
conjgrad.h: conjugate gradient sparse linear solver conjgrad.h: conjugate gradient sparse linear solver
gmres.h: generalized minimal residual 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 bisection.h: generic bisection search
diis.h: DIIS convergence acceleration diis.h: DIIS convergence acceleration
davidson.h: Davidson (modified Lanczos) sparse matrix diagonalization 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 auxstorage.h: class facilitating simple file IO for the vectors and matrices
permutation.h, qsort.h : permutations and sorting
INSTALLATION: INSTALLATION:
0. autoreconf --install if ./configure does not exist
1. ./configure with DEBUG, OPTIMIZE and MATPTR options, export CXXFLAGS=-I<path> and export LDFLAGS=-L<path> (and possibly added -latlas -lcblas) 1. ./configure with DEBUG, OPTIMIZE and MATPTR options, export CXXFLAGS=-I<path> and export LDFLAGS=-L<path> (and possibly added -latlas -lcblas)
pointing to your preferred BLAS/LAPACK, your preferred --prefix and --enable/--disable options for optimization and debugging pointing to your preferred BLAS/LAPACK, your preferred --prefix and --enable/--disable options for optimization and debugging
2. make 2. make