wpoely86

#!/usr/bin/perl -w
use strict;

### Identify instruction sets used in a binary file. ###

# Tavis Ormandy <taviso@gentoo.org> 2003
# Improvments by Will Woods <wwoods@gentoo.org>
# Perl convertion by Georgi Georgiev <chutz@gg3.net>
# Updated by Ryan Hill <dirtyepic.sk@gmail.com>
# Updated by Ward Poelmans <wpoely86@gmail.com> 2009

wpoely86

diff -urN libspatialite-4.1.1.orig/configure.ac libspatialite-4.1.1/configure.ac
--- libspatialite-4.1.1.orig/configure.ac	2013-06-29 08:53:15.000000000 +0200
+++ libspatialite-4.1.1/configure.ac	2014-04-02 11:37:56.484423000 +0200
@@ -263,7 +263,7 @@
   LIBS="$GEOS_LDFLAGS"
   AC_SEARCH_LIBS(GEOSTopologyPreserveSimplify,geos_c,,AC_MSG_ERROR([could not find libgeos_c - you may need to specify the directory of a geos-config file using --with-geosconfig]))
   LIBS="$LIBS_SAVE"
-  LIBS=$LIBS$GEOS_LDFLAGS' -lgeos_c'
+  LIBS="$LIBS $GEOS_LDFLAGS -lgeos_c"
 

wpoely86

double arpackDiagonalize()
{
    // dimension of the matrix
    int n = dim;

    // number of eigenvalues to calculate
    int nev = 1;

    // reverse communication parameter, must be zero on first iteration
    int ido = 0;

wpoely86

/**
 * Helper for exact diagonalization: diagonalize the matrix given in mat with dimension dim, stores
 * the eigenvalues in eigs and optionally the eigenvectors in mat
 * @param dim the dimension of the matrix
 * @param mat the actual matrix (size: dim*dim)
 * @param eigs array of size dim to store eigenvalues
 * @param calc_eigenvectors whether or not the calculate the eigenvectors
 */
void Diagonalize(int dim, double *mat, double *eigs, bool calc_eigenvectors)
{

wpoely86

#!/usr/bin/env python3
"""
Generates all Clebsh Gordan coefficients starting from a given j1 and j2 and
outputs a html file. How to use:
./Clebsch-Gordan.py 0.5 0.5 > output.html
Ward Poelmans <wpoely86@gmail.com> (2014)
"""

import sys
import numpy as np

wpoely86

molecule BH {
    B 0 0 0.0
    H 0 0 2.328898308325
#    symmetry c1
    units au
}

set {
# exact ERI
    SCF_TYPE PK

wpoely86

#include <libplugin/plugin.h>
#include "psi4-dec.h"
#include <libparallel/parallel.h>
#include <liboptions/liboptions.h>
#include <libmints/mints.h>
#include <libpsio/psio.h>
#include <hdf5.h>
#include <boost/algorithm/string.hpp>
#include <boost/lexical_cast.hpp>

wpoely86

    -----------------------------------------------------------------------
          PSI4: An Open-Source Ab Initio Electronic Structure Package
                              PSI 4.0.0-beta5 Driver

    J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
    F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
    M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
    W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
    and T. D. Crawford, WIREs Comput. Mol. Sci., (2011) (doi: 10.1002/wcms.93)

wpoely86

#include <libplugin/plugin.h>
#include "psi4-dec.h"
#include <libparallel/parallel.h>
#include <liboptions/liboptions.h>
#include <libmints/mints.h>
#include <libmints/sointegral_twobody.h>
#include <libpsio/psio.h>

#include <hdf5.h>

wpoely86

#!/usr/bin/env python3
"""
Generates all Clebsh Gordan coefficients starting from a given j1 and j2 and
outputs a html file. How to use:
./Clebsch-Gordan.py 0.5 0.5 > output.html
Ward Poelmans <wpoely86@gmail.com> (2014)
"""

import sys
import numpy as np