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Ported OpenQube to use Eigen3.

Change-Id: Ieb72553c30d91b946a9c0823a00a550e0c2d4656
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cryos committed Feb 13, 2012
1 parent 0baa203 commit 1511ea03e020ca4e21653e1c570d9de8740ee5b4
Showing with 90 additions and 38 deletions.
  1. +0 −32 cmake/FindEigen2.cmake
  2. +81 −0 cmake/FindEigen3.cmake
  3. +2 −2 src/CMakeLists.txt
  4. +2 −2 src/gamessukout.cpp
  5. +1 −0 src/gaussianset.cpp
  6. +4 −2 src/slaterset.cpp

This file was deleted.

@@ -0,0 +1,81 @@
# - Try to find Eigen3 lib
#
# This module supports requiring a minimum version, e.g. you can do
# find_package(Eigen3 3.1.2)
# to require version 3.1.2 or newer of Eigen3.
#
# Once done this will define
#
# EIGEN3_FOUND - system has eigen lib with correct version
# EIGEN3_INCLUDE_DIR - the eigen include directory
# EIGEN3_VERSION - eigen version

# Copyright (c) 2006, 2007 Montel Laurent, <montel@kde.org>
# Copyright (c) 2008, 2009 Gael Guennebaud, <g.gael@free.fr>
# Copyright (c) 2009 Benoit Jacob <jacob.benoit.1@gmail.com>
# Redistribution and use is allowed according to the terms of the 2-clause BSD license.

if(NOT Eigen3_FIND_VERSION)
if(NOT Eigen3_FIND_VERSION_MAJOR)
set(Eigen3_FIND_VERSION_MAJOR 2)
endif(NOT Eigen3_FIND_VERSION_MAJOR)
if(NOT Eigen3_FIND_VERSION_MINOR)
set(Eigen3_FIND_VERSION_MINOR 91)
endif(NOT Eigen3_FIND_VERSION_MINOR)
if(NOT Eigen3_FIND_VERSION_PATCH)
set(Eigen3_FIND_VERSION_PATCH 0)
endif(NOT Eigen3_FIND_VERSION_PATCH)

set(Eigen3_FIND_VERSION "${Eigen3_FIND_VERSION_MAJOR}.${Eigen3_FIND_VERSION_MINOR}.${Eigen3_FIND_VERSION_PATCH}")
endif(NOT Eigen3_FIND_VERSION)

macro(_eigen3_check_version)
file(READ "${EIGEN3_INCLUDE_DIR}/Eigen/src/Core/util/Macros.h" _eigen3_version_header)

string(REGEX MATCH "define[ \t]+EIGEN_WORLD_VERSION[ \t]+([0-9]+)" _eigen3_world_version_match "${_eigen3_version_header}")
set(EIGEN3_WORLD_VERSION "${CMAKE_MATCH_1}")
string(REGEX MATCH "define[ \t]+EIGEN_MAJOR_VERSION[ \t]+([0-9]+)" _eigen3_major_version_match "${_eigen3_version_header}")
set(EIGEN3_MAJOR_VERSION "${CMAKE_MATCH_1}")
string(REGEX MATCH "define[ \t]+EIGEN_MINOR_VERSION[ \t]+([0-9]+)" _eigen3_minor_version_match "${_eigen3_version_header}")
set(EIGEN3_MINOR_VERSION "${CMAKE_MATCH_1}")

set(EIGEN3_VERSION ${EIGEN3_WORLD_VERSION}.${EIGEN3_MAJOR_VERSION}.${EIGEN3_MINOR_VERSION})
if(${EIGEN3_VERSION} VERSION_LESS ${Eigen3_FIND_VERSION})
set(EIGEN3_VERSION_OK FALSE)
else(${EIGEN3_VERSION} VERSION_LESS ${Eigen3_FIND_VERSION})
set(EIGEN3_VERSION_OK TRUE)
endif(${EIGEN3_VERSION} VERSION_LESS ${Eigen3_FIND_VERSION})

if(NOT EIGEN3_VERSION_OK)

message(STATUS "Eigen3 version ${EIGEN3_VERSION} found in ${EIGEN3_INCLUDE_DIR}, "
"but at least version ${Eigen3_FIND_VERSION} is required")
endif(NOT EIGEN3_VERSION_OK)
endmacro(_eigen3_check_version)

if (EIGEN3_INCLUDE_DIR)

# in cache already
_eigen3_check_version()
set(EIGEN3_FOUND ${EIGEN3_VERSION_OK})

else (EIGEN3_INCLUDE_DIR)

find_path(EIGEN3_INCLUDE_DIR NAMES signature_of_eigen3_matrix_library
PATHS
${CMAKE_INSTALL_PREFIX}/include
${KDE4_INCLUDE_DIR}
PATH_SUFFIXES eigen3 eigen
)

if(EIGEN3_INCLUDE_DIR)
_eigen3_check_version()
endif(EIGEN3_INCLUDE_DIR)

include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(Eigen3 DEFAULT_MSG EIGEN3_INCLUDE_DIR EIGEN3_VERSION_OK)

mark_as_advanced(EIGEN3_INCLUDE_DIR)

endif(EIGEN3_INCLUDE_DIR)

@@ -1,7 +1,7 @@
find_package(Qt4 4.6 REQUIRED)
find_package(Eigen2 REQUIRED)
find_package(Eigen3 REQUIRED)

include_directories(${QT_INCLUDE_DIR} ${EIGEN2_INCLUDE_DIR})
include_directories(${QT_INCLUDE_DIR} ${EIGEN3_INCLUDE_DIR})

# Headers for our public API
set(openqube_HDRS
@@ -15,12 +15,12 @@
******************************************************************************/

#include "gamessukout.h"
#include <fstream>
#include <iostream>

using Eigen::Vector3d;
using std::vector;

#include <fstream>

namespace OpenQube
{

@@ -25,6 +25,7 @@
#include "cube.h"

#include <cmath>
#include <iostream>

#include <QtCore/QtConcurrentMap>
#include <QtCore/QFuture>
@@ -23,7 +23,8 @@

#include "cube.h"

#include <Eigen/Array>
//#include <Eigen/Array>
#include <Eigen/Eigenvalues>
#include <Eigen/LU>
#include <Eigen/QR>

@@ -248,7 +249,8 @@ bool SlaterSet::initialize()

SelfAdjointEigenSolver<MatrixXd> s(m_overlap);
MatrixXd p = s.eigenvectors();
MatrixXd m = p * s.eigenvalues().cwise().inverse().cwise().sqrt().asDiagonal() * p.inverse();
MatrixXd m = p * s.eigenvalues().array().inverse().array().sqrt()
.matrix().asDiagonal() * p.inverse();
m_normalized = m * m_eigenVectors;

if (!(m_overlap*m*m).isIdentity())

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