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

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

set {
# exact ERI
    SCF_TYPE PK

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 <[email protected]> (2014)
"""

import sys
import numpy as np

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

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

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

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

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

# Tavis Ormandy <[email protected]> 2003
# Improvments by Will Woods <[email protected]>
# Perl convertion by Georgi Georgiev <[email protected]>
# Updated by Ryan Hill <[email protected]>
# Updated by Ward Poelmans <[email protected]> 2009