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Spintrum
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First modified version that installs with pip

This commit is contained in:
Samer Afach 2017-01-12 18:21:29 +01:00
parent c5cd9ce155
commit 3ae3ad98e1
12 changed files with 1335 additions and 100 deletions
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71
CMakeLists.txt
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@ -1,20 +1,56 @@
cmake_minimum_required(VERSION 3.0)
PROJECT(Spintrum)
if(NOT WIN32)
string(ASCII 27 Esc)
set(ColourReset "${Esc}[m")
set(ColourBold "${Esc}[1m")
set(Red "${Esc}[31m")
set(Green "${Esc}[32m")
set(Yellow "${Esc}[33m")
set(Blue "${Esc}[34m")
set(Magenta "${Esc}[35m")
set(Cyan "${Esc}[36m")
set(White "${Esc}[37m")
set(BoldRed "${Esc}[1;31m")
set(BoldGreen "${Esc}[1;32m")
set(BoldYellow "${Esc}[1;33m")
set(BoldBlue "${Esc}[1;34m")
set(BoldMagenta "${Esc}[1;35m")
set(BoldCyan "${Esc}[1;36m")
set(BoldWhite "${Esc}[1;37m")
endif()
#This allows in-source build in case it's a pip installation.
#This is OK because the directory is temporary and will be removed eventually
if(NOT DEFINED PythonInstallation)
if(EXISTS "setup.py")
message(FATAL_ERROR "${BoldRed}Error: You cannot make an in-source build. Please create a sub-dir and cmake in it.${ColourReset}")
endif()
endif()
#Get rid of warning about unused variable
set(PythonInstallation "OFF")
if(NOT DEFINED SpintrumPath)
set(SpintrumPath ../)
set(SpintrumPath src/)
endif()
if(NOT DEFINED PolymathPath)
set(PolymathPath ../Polymath/)
set(PolymathPath 3rdparty/Polymath/)
endif()
if(NOT DEFINED OpenBLASPath)
set(OpenBLASPath ../OpenBLAS_install/)
set(OpenBLASPath spintrum/OpenBLAS_install/)
endif()
if(NOT DEFINED OptimizationLevel)
set(OptimizationLevel -Ofast)
endif()
set(CMAKE_BUILD_TYPE Release)
#add_definitions(-DPOLYMATH_DEBUG)
set(VERSION 0.1.5)
set(VERSION 0.1.6)
execute_process(COMMAND "python3 -c 'from spintrum import meta; print(meta.__version__)'" OUTPUT_VARIABLE VERSION)
add_definitions(-DSPINTRUM_VERSION="${VERSION}")
INCLUDE_DIRECTORIES(${PolymathPath}/include)
@ -40,32 +76,13 @@ ADD_LIBRARY(spintrum SHARED
${PolymathSrc}
${includesList}
)
if(NOT WIN32)
string(ASCII 27 Esc)
set(ColourReset "${Esc}[m")
set(ColourBold "${Esc}[1m")
set(Red "${Esc}[31m")
set(Green "${Esc}[32m")
set(Yellow "${Esc}[33m")
set(Blue "${Esc}[34m")
set(Magenta "${Esc}[35m")
set(Cyan "${Esc}[36m")
set(White "${Esc}[37m")
set(BoldRed "${Esc}[1;31m")
set(BoldGreen "${Esc}[1;32m")
set(BoldYellow "${Esc}[1;33m")
set(BoldBlue "${Esc}[1;34m")
set(BoldMagenta "${Esc}[1;35m")
set(BoldCyan "${Esc}[1;36m")
set(BoldWhite "${Esc}[1;37m")
endif()
if (UNIX)
IF(CMAKE_BUILD_TYPE MATCHES Release)
message("${Blue}Building in Release mode${ColourReset}")
message("${Red}Be aware that the optimization Ofast is used. If results don't make sense, change that to O3${ColourReset}")
SET( CMAKE_CXX_FLAGS_RELEASE "-Ofast")
SET( CMAKE_C_FLAGS_RELEASE "-Ofast")
message("${Green}Target optimization level: ${OptimizationLevel}${ColourReset}")
SET( CMAKE_CXX_FLAGS_RELEASE "${OptimizationLevel}")
SET( CMAKE_C_FLAGS_RELEASE "${OptimizationLevel}")
ELSE()
message("${BoldRed}Building in Debug mode${ColourReset}")
SET( CMAKE_CXX_FLAGS_RELEASE "-g")
@ -94,7 +111,7 @@ if (UNIX)
TARGET_LINK_LIBRARIES(spintrum -L"${OpenBLASPath}/lib")
TARGET_LINK_LIBRARIES(spintrum -L"../${OpenBLASPath}/lib")
else()
message("${BoldRed}WARNING: OpenBLAS shared library was not found in ${OpenBLASPath}. This leads to a failure in compilation. Consider pulling and compiling OpenBLAS, or alternatively change CMakeLists.txt to fit your configuration.${ColourReset}")
message("${BoldRed}WARNING: OpenBLAS shared library was not found in ${OpenBLASPath}. This may lead to a failure in compilation, unless OpenBLAS is present in the operating system.${ColourReset}")
message("${BoldGreen}I will try to fix this problem by considering that your system may have OpenBLAS installed.${ColourReset}")
add_definitions(-DOPENBLAS_FROM_SYSTEM)
endif()

5
MANIFEST.in Normal file
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@ -0,0 +1,5 @@
recursive-include spintrum/OpenBLAS_install *
recursive-include src *
recursive-include examples *
include CMakeLists.txt

32
run_build.sh
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@ -1,32 +0,0 @@
#!/bin/bash
#go to the directory of the script
reldir=`dirname $0`
cd $reldir
directory=`pwd`
rm -rf dist
rm -rf build
rm -rf spintrum.egg-info/
mkdir build
cd build
cmake -DOpenBLASPath=../OpenBLAS_install/ ..
if [ $? -ne 0 ]; then
echo 'CMake failed to run. Are you sure that CMake is installed?'
exit
fi
make
if [ $? -ne 0 ]; then
echo 'make failed to run.'
exit
fi
cd ..
python3 setup.py --verbose sdist
if [ $? -ne 0 ]; then
echo 'Python package creator installation script failed.'
exit
fi

20
run_install.sh
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@ -1,20 +0,0 @@
#!/bin/bash
#go to the directory of the script
reldir=`dirname $0`
cd $reldir
directory=`pwd`
RED='\033[1;31m'
NC='\033[0m' # No Color
if [ "$(id -u)" != "0" ]; then
echo -e "${RED}ERROR: This script must be run as root${NC}" 1>&2
exit 1
fi
pip3 install dist/spintrum* --upgrade
if [ $? -ne 0 ]; then
echo 'Package installation failed. Did you build the package? Do you have pip3 installed?'
exit
fi

231
setup.py
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@ -1,28 +1,245 @@
from setuptools import setup, find_packages
from distutils.command.build import build as _build
from distutils.command.build_ext import build_ext as _build_ext
from setuptools import Extension
from spintrum import meta
import os
import sys
import shutil
import errno
import tempfile
import subprocess
import glob
import fnmatch
try:
from setuptools import setup, Extension
except ImportError:
from distutils.core import setup
from distutils.extension import Extension
del os.link #solve hardlinking problem when using NTFS drive
script_dir = os.path.dirname(os.path.realpath(__file__))
start_working_dir = os.getcwd()
temp_dir = tempfile.gettempdir()
def _print_error(msg):
sys.stderr.write("\n\nERROR: " + msg + "\n\n\n")
dirname = "spintrum"
def which(program):
"""
Checks if a program exists, and returns its path
:param program: global program name
:return: program path if it exists, otherwise None
"""
import os
def is_exe(fpath):
return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
fpath, fname = os.path.split(program)
if fpath:
if is_exe(program):
return program
else:
for path in os.environ["PATH"].split(os.pathsep):
path = path.strip('"')
exe_file = os.path.join(path, program)
if is_exe(exe_file):
return exe_file
return None
def check_programs_availability(list_of_programs):
for prog in list_of_programs:
if which(prog) is None:
_print_error("The required program " + prog + " was not found in the global scope (in PATH). Please install it. Exiting...")
sys.exit(1)
print("All required programs were found to be installed. Proceeding with building and installation.")
def mkdir_p(path):
try:
os.makedirs(path)
except OSError as exc:
if exc.errno == errno.EEXIST and os.path.isdir(path):
pass
else:
raise
def deal_with_error_code(err_code, operation_name):
if err_code != 0:
sys.stderr.write("A non-zero error code was returned at operation: " +
str(operation_name) + ". Code returned is: " +
str(err_code) + ". Exiting!\n")
sys.exit(1)
def inplace_change(filename, old_string, new_string):
# Safely read the input filename using 'with'
with open(filename) as f:
s = f.read()
if old_string not in s:
print('"{old_string}" not found in {filename}.'.format(**locals()))
return
# Safely write the changed content, if found in the file
with open(filename, 'w') as f:
print('Changing "{old_string}" to "{new_string}" in {filename}'.format(**locals()))
s = s.replace(old_string, new_string)
f.write(s)
def clone_git_repository(dir, repos_link):
try:
shutil.rmtree(dir)
except FileNotFoundError:
pass
mkdir_p(dir)
print("Cloning repository: " + repos_link + "...")
err_code = subprocess.call(["git clone " + repos_link + " " + dir], shell=True)
deal_with_error_code(err_code, "Cloning: " + repos_link)
print("Done cloning repository: " + repos_link)
def ask_openblas_optimization_level():
print("\n")
print("Which optimization option would you like to use to compile OpenBLAS?")
print("For more information on what the options mean, please visit:")
print("https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html")
print("1) -O2")
print("2) -O3")
print("3) -Ofast")
print("4) Keep the default")
print("5) Skip compiling OpenBLAS and assume it exists in the system")
option_chosen = input("Please enter the option number: ")
if option_chosen.replace(" ", "") == '1':
return "-O2"
elif option_chosen.replace(" ", "") == '2':
return "-O3"
elif option_chosen.replace(" ", "") == '3':
return "-Ofast"
elif option_chosen.replace(" ", "") == '4':
return ""
elif option_chosen.replace(" ", "") == '5':
return "SKIPOPENBLAS"
else:
raise IndexError("Error: An unknown option was entered")
def ask_spintrum_optimization_level():
print("\n")
print("Which optimization option would you like to use to compile Spintrum?")
print("For more information on what the options mean, please visit:")
print("https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html")
print("1) -g")
print("2) -O1")
print("3) -O2")
print("4) -O3")
print("5) -Ofast")
option_chosen = input("Please enter the option number: ")
if option_chosen.replace(" ", "") == '1':
return "-g"
elif option_chosen.replace(" ", "") == '2':
return "-O1"
elif option_chosen.replace(" ", "") == '3':
return "-O2"
elif option_chosen.replace(" ", "") == '4':
return "-O3"
elif option_chosen.replace(" ", "") == '5':
return "-Ofast"
else:
raise IndexError("Error: An unknown option was entered")
def recursive_glob(rootdir, pattern='*'):
lst = [os.path.join(looproot, filename)
for looproot, _, filenames in os.walk(rootdir)
for filename in filenames
if fnmatch.fnmatch(filename, pattern)]
return lst
dir_name = "spintrum"
lib_file = "lib/libspintrum.so"
if not os.path.isfile(os.path.join(dirname,lib_file)):
_print_error("Unable to find the compiled library header. Please compile Spintrum before installing it.")
os._exit(1)
class DependenciesBuilder(_build):
def run(self):
if sys.platform.startswith('win'):
_print_error("You cannot build Spintrum on Windows. It is not supported.")
python_version = float(str(sys.version_info[0]) + "." + str(sys.version_info[1]))
if python_version < 3.3:
_print_error("You must have python version >= 3.3 to use Spintrum")
check_programs_availability(["cmake","make","g++","gcc","gfortran","git","python3"])
print("Building Spintrum C/C++ extension prerequisites")
openblas_dir = "3rdparty/OpenBLAS"
openblas_dir_install = "spintrum/OpenBLAS_install"
openblas_full_path = os.path.join(start_working_dir, openblas_dir)
openblas_full_path_install = os.path.join(start_working_dir, openblas_dir_install)
openblas_git = "https://github.com/xianyi/OpenBLAS.git"
openblas_target_optimization = ask_openblas_optimization_level()
if openblas_target_optimization != "SKIPOPENBLAS":
clone_git_repository(openblas_full_path, openblas_git)
if openblas_target_optimization != "":
if not os.path.isdir(openblas_dir):
sys.stderr.write("Cannot open expected OpenBLAS directory " + openblas_dir + "\n")
sys.exit(1)
makefiles_to_glob = os.path.join(openblas_dir, "Makefile*")
makefiles = glob.glob(makefiles_to_glob)
print("Number of files found: " + str(len(makefiles)))
for f in makefiles:
print(f)
inplace_change(f, "-O2", openblas_target_optimization)
# make openblas
os.chdir(openblas_dir)
make_openblas_err_code = subprocess.call(["make"], shell=True)
deal_with_error_code(make_openblas_err_code, "Making OpenBLAS")
# install openblas
install_openblas_err_code = subprocess.call(
["make PREFIX=" + openblas_full_path_install +
" install"], shell=True)
deal_with_error_code(install_openblas_err_code, "Installing OpenBLAS")
os.chdir(start_working_dir) #restore working dir
############## get Polymath
polymath_git = "https://git.afach.de/samerafach/Polymath"
polymath_dir = "3rdparty/Polymath"
polymath_full_path = os.path.join(start_working_dir, polymath_dir)
clone_git_repository(polymath_full_path, polymath_git)
############## build spintrum
spintrum_optimization_target = ask_spintrum_optimization_level()
print("Building Spintrum")
err_code = subprocess.call(["cmake . -DPythonInstallation=1 -DOptimizationLevel=" + spintrum_optimization_target], shell=True)
deal_with_error_code(err_code, "CMaking spintrum")
err_code = subprocess.call(["make"], shell=True)
deal_with_error_code(err_code, "Making spintrum")
print("Done building spintrum.")
setup(name='spintrum',
version=meta.__version__,
description='Software for spin systems simulation',
url='http://www.afach.de',
url='http://www.afach.de/',
author='Samer Afach',
author_email='samer@afach.de',
license='MPL',
packages=['spintrum'],
package_data={'': ['lib/libspintrum.so']},
zip_safe=False
include_package_data=True, # enable including files with MANIFEST.in
package_data={'': [lib_file]},
zip_safe=False,
cmdclass=dict(build=DependenciesBuilder)
)

2
spintrum/meta.py
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@ -1 +1 @@
__version__ = "0.1.6"
__version__ = "0.2.0"

29
spintrum/spintrum.py
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@ -6,7 +6,23 @@ import numpy as np
import os
import mpmath
def _print_error(msg_str):
sys.stderr.write(msg_str + "\n")
try:
_OpenBLASLibPath = os.path.join(os.path.dirname(os.path.abspath(__file__)),"OpenBLAS_install/lib/libopenblas.so.0")
c.CDLL(_OpenBLASLibPath)
except OSError:
_print_error("Warning: Failed to load OpenBLAS in its default place. Excepting the library to be available from the system.")
_SpintrumLibPath = os.path.join(os.path.dirname(os.path.abspath(__file__)),"lib/libspintrum.so")
if not os.path.exists(_SpintrumLibPath):
msg = "WARNING: Could not load the spintrum shared library in path " \
+ _SpintrumLibPath + ". This means that the installation is not valid " \
"and will most likely not work."
_print_error(msg)
print(msg)
mpmath.mp.dps = 50
@ -41,19 +57,6 @@ def who_am_i():
return func_name
def _print_error(msg_str):
sys.stderr.write(msg_str + "\n")
if not os.path.exists(_SpintrumLibPath):
msg = "WARNING: Could not load the spintrum shared library in path " \
+ _SpintrumLibPath + ". This means that the installation is not valid " \
"and will most likely not work."
_print_error(msg)
print(msg)
def _raise_error(msg_str):
sys.stderr.write(msg_str + "\n")
raise Exception(msg_str)

79
src/common/SpinInfo.cpp Normal file
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@ -0,0 +1,79 @@
#include "SpinInfo.h"
#include <algorithm>
int stringCheck(const std::string &stringToCheck)
{
bool res = std::any_of(stringToCheck.begin(),stringToCheck.end(),
[&](char c) -> bool {
return (isdigit(c)||
c=='+'||
c=='-'||
c=='.'||
c=='\t'||
c=='e'
);});
return (res ? 0 : -1);
}
SpinInfo SpinInfo::ParseJCouplingsAndGammas(std::vector<std::string> jCouplingsLines, std::vector<std::string> gammaLines)
{
SpinInfo spinInfo;
SamArray<char> parseBy;
parseBy.push_back('\t');
parseBy.push_back(' ');
SamArray<double> buffer;
buffer = ParseByCharacters<double>(jCouplingsLines[0],parseBy,0);
long len = static_cast<long>(buffer.size());
if(static_cast<long>(jCouplingsLines.size()) < len)
{
std::cout<<"Error: J-couplings provided do not represent a square matrix"<<std::endl;
std::exit(2);
}
spinInfo.jCouplings.resize(len,len);
spinInfo.gammas.resize(len,1);
spinInfo.jCouplings. ZEROS;
spinInfo.gammas. ZEROS;
for(long i = 0; i < len; i++)
{
//function to delete newline character from windows files
jCouplingsLines[i].erase(std::remove(jCouplingsLines[i].begin(), jCouplingsLines[i].end(), '\r'), jCouplingsLines[i].end());
if(stringCheck(jCouplingsLines[i]) < 0)
{
throw std::runtime_error("Error in J-Coupling file: only 1,2,3,4,5,6,7,8,9,+,-,. and tabs are allowed as symbols in the file");
}
buffer = ParseByCharacters<double>(jCouplingsLines[i],parseBy,0);
if(buffer.size() < len)
{
std::cout<<"Error: J-couplings provided do not represent a square matrix"<<std::endl;
std::exit(3);
}
for(long j = 0; j < len; j++)
{
spinInfo.jCouplings.AT(i,j) = buffer[j];
}
}
if(static_cast<long>(gammaLines.size()) < len)
{
std::cout<<"Error: gammas provided do not match the side length of the J-couplings matrix"<<std::endl;
std::exit(3);
}
for(long i = 0; i < len; i++)
{
//function to delete newline character from windows files
gammaLines[i].erase(std::remove(gammaLines[i].begin(), gammaLines[i].end(), '\r'), gammaLines[i].end());
if(stringCheck(gammaLines[i]) < 0)
{
throw std::runtime_error("Error in Gamma file: only 1,2,3,4,5,6,7,8,9,+,-,. and tabs are allowed as symbols in the file");
}
spinInfo.gammas[i] = FromString<double>(gammaLines[i]);
}
return spinInfo;
}

28
src/common/SpinInfo.h Normal file
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@ -0,0 +1,28 @@
#ifndef SPININFO_H
#define SPININFO_H
#include "definitions.h"
#include "SamArray.h"
#include "StringManipulation.h"
#include <string>
#include <vector>
#ifdef USE_ARMA
#include <armadillo>
#endif
#ifdef USE_POLYMATH
#include <Polymath.h>
#endif
int stringCheck(const std::string &stringToCheck);
struct SpinInfo
{
CX_MAT jCouplings;
CX_VEC gammas;
static SpinInfo ParseJCouplingsAndGammas(std::vector<std::string> jCouplingsLines, std::vector<std::string> gammaLines);
};
#endif // SPININFO_H

1
src/common/SpinSystem.cpp Normal file
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@ -0,0 +1 @@
#include "SpinSystem.h"

866
src/common/SpinSystem.h Normal file
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@ -0,0 +1,866 @@
#ifndef SpinSystem_H
#define SpinSystem_H
#define PRINT(INFO) if(print) std::cout << INFO << std::endl
#include "definitions.h"
#include <complex>
#include <algorithm>
#include <iomanip>
#include <set>
#include <vector>
#include <thread>
#include <numeric>
#ifndef ISWIN32
#ifdef OPENBLAS_FROM_SYSTEM
#include <openblas/cblas.h>
#else
#include "include/cblas.h"
#endif
#else
#include <cblas.h>
#endif
#ifdef USE_ARMA
#include <armadillo>
#endif
#ifdef USE_POLYMATH
#include <Polymath.h>
#endif
#ifndef M_PI
#define M_PI 3.1415926535897932384626433832795028841971693993751
#endif
#define TemplateHeader template <typename Real, typename Complex, typename RealVector, typename ComplexVector, typename RealMatrix, typename ComplexMatrix>
#define TemplateTail <Real, Complex, RealVector, ComplexVector, RealMatrix, ComplexMatrix>
TemplateHeader
class SpinSystem
{
private:
long NumSpins;
long SideLength;
Real sampleRate;
ComplexMatrix JCouplings;
ComplexMatrix rho;
ComplexVector gamma;
G_MAT<int> multiplicities;
ComplexMatrix evOp;
ComplexMatrix TotalTimeIndependentHamiltonian;
ComplexMatrix magnetizationMatrix;
ComplexMatrix evMat;
ComplexMatrix eigenVectors;
RealVector eigenValues;
Real magnetization;
std::vector<Real> internalTraceArray; //this stores all evolution data of this system
//for the time evolution method we use here, the diagonal is constant
//therefore, for optimized calculation of the time evolution we sum the diagonals once only
Real diagonalsSum;
//time dependent evolution can be done only before time independent evolution for efficeincy reasons.
//This variable ensures that this is fulfilled
bool densityMatrixLock;
bool hamiltonianCalculated;
void _constructJointSpinOperators(int direction, std::vector<ComplexMatrix> &output);
void _constructEffectiveSpinOperators(const ComplexVector& gamma, std::vector<ComplexMatrix> &output);
void _constructMagneticFieldHamiltonian(const std::vector<std::vector<ComplexMatrix> >& SpinOperators, const ComplexVector& gamma, const Real& Bx, const Real& By, const Real& Bz, ComplexMatrix& output);
void _constructJCouplingsHamiltonian(const ComplexMatrix &JCouplings, const std::vector<std::vector<ComplexMatrix> >& SpinOperators, ComplexMatrix &output);
void _calculate3DirsSpinOperators(std::vector<std::vector<ComplexMatrix> >& output);
void _fillSingleMultiplicityJMatrices(int multiplicity, std::vector<ComplexMatrix>& matrices);
void _fillJMatrices();
ComplexMatrix JCouplingHamiltonian;
ComplexMatrix MagneticFieldHamiltonian;
std::vector<std::vector<ComplexMatrix> > SpinOperators;
std::vector<ComplexMatrix> effectiveSpinOperators;
std::vector<std::vector<ComplexMatrix> > JMatrices;
// void _initializeDensityMatrix(const ComplexVector& diagonalElements);
void _initializeDensityMatrix(const ComplexMatrix& densityMatrix);
Real getOperatorExpectationValue(const ComplexMatrix& OperatorMatrix);
void _calculateEigensystem(const ComplexMatrix& Hamiltonian, RealVector& eigenValues, ComplexMatrix& eigenVectors);
const ComplexMatrix& _calculateMagnetizationMatrix(int direction);
const ComplexMatrix& _calculateElementWiseEvolutionMatrix(const Real& sampleRate);
template <typename T>
std::vector<T> _vectorizeMatrix_upperTriangular_columnMajor(const G_MAT<T>& mat);
int directionToIndex(char dir);
public:
SpinSystem();
SpinSystem(const ComplexVector& Gammas, const ComplexMatrix& JCouplings);
SpinSystem(const ComplexVector& Gammas, const ComplexMatrix& JCouplings, const G_MAT<int>& SpinMultiplicities);
void init(const ComplexVector& Gammas, const ComplexMatrix& JCouplings);
void init(const ComplexVector& Gammas, const ComplexMatrix& JCouplings, const G_MAT<int>& SpinMultiplicities);
void tipSpins(int direction, Real FieldVsTimeArea);
const long& getNumOfSpins();
const long& getSideLength();
ComplexMatrix& getDensityMatrix();
Real getSpinExpectation(int direction);
const ComplexMatrix& getSpinEffectiveOperator(int direction);
// const std::vector<std::complex<Real> >& getEvolutionOperator(Real samplingRate);
void calculateHamiltonians(const Real& Bx, const Real& By, const Real& Bz);
void initTimeIndependentEvolution(const Real& sampleRate, int MeasurementDirection);
void setJCouplings(const ComplexMatrix& JCoupings);
void setSpinMultiplicities(const G_MAT<int>& spinMultiplicities);
void setGammas(const ComplexVector& gammas);
std::vector<Real> evolveDensityMatrix(const Real& sampleRate,
const std::vector<std::string>& variableNames,
const CX_MAT& variableData,
int threads = 0,
const std::set<char>& store_trace_directions = std::set<char>());
std::vector<Real> solveMagnetization(const long numOfPoints);
~SpinSystem();
bool print = 1;
const Real& getMagnetization();
std::vector<Real> solveMagnetization_parallel(const long numOfPoints, int threads);
void OptimizeEvMatAndMagnetizationMat();
void populate_thermal(const Real& Bx, const Real& By, const Real& Bz, const Real& Temperature = 293.778);
const std::vector<Real> &getTraceArray();
};
TemplateHeader
SpinSystem TemplateTail::SpinSystem()
{
}
TemplateHeader
SpinSystem TemplateTail::SpinSystem(const ComplexVector& Gammas, const ComplexMatrix& JCouplings)
{
this->init(Gammas,JCouplings);
}
TemplateHeader
SpinSystem TemplateTail::SpinSystem(const ComplexVector& Gammas, const ComplexMatrix& JCouplings, const G_MAT<int>& SpinMultiplicities)
{
this->init(Gammas,JCouplings,SpinMultiplicities);
}
TemplateHeader
SpinSystem TemplateTail::~SpinSystem()
{
}
TemplateHeader
const Real&
SpinSystem TemplateTail::getMagnetization()
{
magnetization = std::real(std::accumulate(magnetizationMatrix.begin(),magnetizationMatrix.end(),Complex(0),std::plus<Complex>()));
return magnetization;
}
TemplateHeader
const ComplexMatrix&
SpinSystem TemplateTail::_calculateMagnetizationMatrix(int direction)
{
ComplexMatrix transposed;
CONJTRANSPOSE(eigenVectors,transposed);
ComplexMatrix tmp;
ELEMENTWISEPRODUCT((transposed*rho*eigenVectors),(transposed*effectiveSpinOperators[direction]*eigenVectors),tmp);
// magnetizationMatrix = arma::conv_to< std::vector<std::complex<Real> > >::from(vectorise(tmp));
//above line sums all matrix elements
//The below code sums the upper triangular and considers the diagonals constant to be summed only once for every point
Complex tr;
MATTRACE(tmp,tr);
diagonalsSum = std::real(tr);
HALFVECTORIZE(tmp,magnetizationMatrix);
return magnetizationMatrix;
}
TemplateHeader
const ComplexMatrix&
SpinSystem TemplateTail::_calculateElementWiseEvolutionMatrix(const Real &sampleRate)
{
ComplexMatrix evMatTemp;
evMatTemp.resize(SideLength,SideLength);
for(long i = 0; i < SideLength; i++)
{
evMatTemp.at(i,i) = 1;
for(long j = i+1; j < SideLength; j++)
{
evMatTemp.at(i,j) = std::exp(-Complex(0,1)*(eigenValues[i]-eigenValues[j])/sampleRate);
evMatTemp.at(j,i) = std::conj(evMatTemp.at(i,j));
}
}
// evMat = arma::conv_to< std::vector<std::complex<Real> > >::from(vectorise(evMatTemp));
//above line sums all matrix elements
//The below code sums the upper triangular and considers the diagonals constant to be summed only once for every point
HALFVECTORIZE(evMatTemp,evMat);
// std::cout<<evMat.size()<<std::endl;
return evMat;
}
TemplateHeader
void
SpinSystem TemplateTail::init(const ComplexVector& Gammas,
const ComplexMatrix& JCouplings)
{
G_MAT<int> SpinMultiplicities(Gammas.rows(),1,2);
this->init(Gammas,JCouplings,SpinMultiplicities);
}
TemplateHeader
void
SpinSystem TemplateTail::init(const ComplexVector& Gammas,
const ComplexMatrix& JCouplings,
const G_MAT<int>& SpinMultiplicities)
{
densityMatrixLock = 0;
hamiltonianCalculated = 0;
NumSpins = Gammas.size();
setGammas(Gammas);
setSpinMultiplicities(SpinMultiplicities);
setJCouplings(JCouplings);
//sidelength is the product of all matrix sizes, hence all multiplicities
SideLength = std::accumulate(multiplicities.begin(),multiplicities.end(),1,std::multiplies<int>());
if(print) PRINT("Constructing Pauli matrices");
_fillJMatrices();
if(print) PRINT("Constructing spin operators");
_calculate3DirsSpinOperators(SpinOperators);
_constructEffectiveSpinOperators(gamma,effectiveSpinOperators);
if(print) PRINT("Done initalizing the system.");
}
//TemplateHeader
//void SpinSystem TemplateTail::_initializeDensityMatrix(const ComplexVector &diagonalElements)
//{
// for(long i = 0; i < SideLength; i++)
// {
// rho.at(i,i) = diagonalElements[i];
// }
//}
TemplateHeader
void
SpinSystem TemplateTail::_initializeDensityMatrix(const ComplexMatrix &densityMatrix)
{
rho = densityMatrix;
}
TemplateHeader
void
SpinSystem TemplateTail::_calculateEigensystem(const ComplexMatrix &Hamiltonian,
RealVector& eigenValues,
ComplexMatrix& eigenVectors)
{
// eig_sym(eigenValues, eigenVectors, Hamiltonian, "std");
EIGSYM(eigenValues,eigenVectors,Hamiltonian);
}
TemplateHeader
void
SpinSystem TemplateTail::calculateHamiltonians(const Real &Bx,
const Real &By,
const Real &Bz)
{
if(print) PRINT("Constructing J-couplings Hamiltonian");
_constructJCouplingsHamiltonian(JCouplings,SpinOperators,JCouplingHamiltonian);
if(print) PRINT("Constructing the magnetic field Hamiltonian");
_constructMagneticFieldHamiltonian(SpinOperators,gamma,Bx,By,Bz,MagneticFieldHamiltonian);
TotalTimeIndependentHamiltonian = MagneticFieldHamiltonian;
if(JCouplings.rows() != 0 && JCouplings.columns() != 0)
TotalTimeIndependentHamiltonian += JCouplingHamiltonian;
hamiltonianCalculated = 1;
if(print) PRINT("Done preparing the Hamiltonian");
}
TemplateHeader
void
SpinSystem TemplateTail::initTimeIndependentEvolution(const Real &SampleRate,
int MeasurementDirection)
{
if(!hamiltonianCalculated)
{
throw std::logic_error("The time-independent Hamiltonian must be set before initializing the time-independent evolution.");
}
this->sampleRate = SampleRate;
if(print) PRINT("Solving eigen problem");
_calculateEigensystem(TotalTimeIndependentHamiltonian,eigenValues,eigenVectors);
if(print) PRINT("Calculating evolution and magnetization matrices");
if(MeasurementDirection < 0 || MeasurementDirection > 2) {
throw std::logic_error("Measurement direction can only be 0 for x, 1 for y, 2 for z");
}
_calculateMagnetizationMatrix(MeasurementDirection);
_calculateElementWiseEvolutionMatrix(sampleRate);
densityMatrixLock = 1;
if(print) PRINT("Done initializing time independent evolution.");
}
TemplateHeader
void
SpinSystem TemplateTail::setJCouplings(const ComplexMatrix& J_Couplings)
{
this->JCouplings = J_Couplings;
// std::cout<<"Parameters in SpinSystem: "<< std::setprecision(15)<<J_Couplings<<std::endl;
}
TemplateHeader
void
SpinSystem TemplateTail::setSpinMultiplicities(const Poly::Matrix<int> &spinMultiplicities)
{
this->multiplicities = spinMultiplicities;
if(multiplicities.rows() != gamma.rows())
throw std::length_error("Multiplicities and gyromagnetic ratios must have the same length.");
}
TemplateHeader
void
SpinSystem TemplateTail::setGammas(const ComplexVector &gammas)
{
this->gamma = gammas;
}
TemplateHeader
int
SpinSystem TemplateTail::directionToIndex(char dir)
{
switch (dir) {
case 'x':
return 0;
break;
case 'y':
return 1;
break;
case 'z':
return 2;
break;
default:
throw std::logic_error("Directions, for which trace has to be stored must be given as a string; eg x or xyz or xz, etc.");
break;
}
}
TemplateHeader
std::vector<Real>
SpinSystem TemplateTail::evolveDensityMatrix(
const Real &sampleRate,
const std::vector<std::string> &variableNames,
const CX_MAT &variableData,
int threads,
const std::set<char>& store_trace_directions)
{
if(densityMatrixLock) {
throw std::logic_error("You cannot use time dependent evolution matrix after initializing the time independent evolution.");
}
if(!hamiltonianCalculated) {
throw std::logic_error("The time-independent Hamiltonian must be set before evolving your density matrix.");
}
if(variableData.columns() != variableNames.size()) {
throw std::logic_error("Number of data columns should be equal to variable names.");
}
if(std::any_of(store_trace_directions.begin(),store_trace_directions.end(),[](char c) {return (c != 'x' && c != 'y' && c != 'z');})) {
throw std::logic_error("Directions, for which trace has to be stored must be given as a string; eg x or xyz or xz, etc.");
}
if(threads > 0)
{
openblas_set_num_threads(threads);
}
else
{
int n = static_cast<int>(std::thread::hardware_concurrency());
if(n > 0)
openblas_set_num_threads(n);
else
throw std::runtime_error("Unable to automatically detect the number of threads. Please specify that manually.");
}
ComplexMatrix evOp(SideLength,SideLength);
ComplexMatrix evOpT(SideLength,SideLength);
ComplexMatrix resMat(SideLength,SideLength);
ComplexMatrix hamiltonian(SideLength,SideLength);
Real dt = static_cast<Real>(1)/sampleRate;
long startPoint = internalTraceArray.size();
std::vector<Real> TraceArray;
if(!store_trace_directions.empty()) {
//current size + number_of_directions_to_measure*number_of_points
this->internalTraceArray.resize(internalTraceArray.size() + variableData.rows()*store_trace_directions.size());
TraceArray.resize(variableData.rows()*store_trace_directions.size());
}
for(long p = 0; p < variableData.rows(); p++) {
hamiltonian.ZEROS;
try {
for(long i = 0; i < (long)variableNames.size(); i++) {
if(variableNames[i] == std::string("Bx")) {
hamiltonian -= ((variableData.at(p,i))*effectiveSpinOperators[0]);
}
else if(variableNames[i] == std::string("By")) {
hamiltonian -= ((variableData.at(p,i))*effectiveSpinOperators[1]);
}
else if(variableNames[i] == std::string("Bz")) {
hamiltonian -= ((variableData.at(p,i))*effectiveSpinOperators[2]);
}
else {
throw std::runtime_error("Unknown variable to be evolved: " + variableNames[i]);
}
}
}
catch(std::exception& ex) {
throw std::runtime_error("Exception thrown while performing time dependent evolution. It says: " + std::string(ex.what()));
}
// hamiltonian *= (2.*M_PI); //not necessary as effectiveSpinOperators[] already contain the 2*M_PI factor. This was tested.
hamiltonian += TotalTimeIndependentHamiltonian;
hamiltonian *= Complex(0,dt);
EXPMAT_AH(hamiltonian,evOp);
CONJTRANSPOSE(evOp,evOpT);
Poly::MultiplyMatrices(rho,evOp,resMat,Poly::MATRIX_HERMITIAN,Poly::MATRIX_GENERAL);
Poly::MultiplyMatrices(evOpT,resMat,rho,Poly::MATRIX_GENERAL,Poly::MATRIX_GENERAL);
// rho = evOpT*rho*evOp; //this like is equivalent to the 2 lines above
if(!store_trace_directions.empty())
{
Complex tr = 0;
int axis = 0;
for(auto it = store_trace_directions.begin(); it != store_trace_directions.end(); ++it)
{
Poly::MultiplyMatrices(rho,effectiveSpinOperators[directionToIndex(*it)],resMat,Poly::MATRIX_HERMITIAN,Poly::MATRIX_HERMITIAN);
MATTRACE(resMat,tr);
TraceArray[p*store_trace_directions.size()+axis] = std::real(tr);
axis++;
}
}
}
std::copy(TraceArray.begin(),TraceArray.end(),internalTraceArray.begin()+startPoint);
return TraceArray;
}
TemplateHeader
template <typename T>
std::vector<T> SpinSystem TemplateTail::_vectorizeMatrix_upperTriangular_columnMajor(const G_MAT<T>& mat)
{
std::vector<T> output((COLS(mat)*(COLS(mat)-1))/2);
typename G_MAT<T>::const_iterator it = mat.begin() + ROWS(mat); //iterator at rows to skip in every step, starts at second column
long toSkipInVec = 0;
for(int i = 1; i < COLS(mat); i++) //Starts with 1 to skip the diagonal
{
std::copy(it, it + i, output.begin() + toSkipInVec);
toSkipInVec += i;
it += ROWS(mat);
}
return output;
}
TemplateHeader
std::vector<Real>
SpinSystem TemplateTail::solveMagnetization(const long numOfPoints)
{
std::vector<Real> TraceArray(numOfPoints);
if(print)
{
std::cout<<"Evolving time until t="<<numOfPoints/sampleRate<<":"<<std::endl;
std::cout.precision(std::ceil(std::log10(sampleRate)));
std::cout<<std::fixed;
}
for(long j = 0; j < numOfPoints; j++)
{
if(print)
{
std::cout<<"\r";
std::cout<<"t = "<< j/sampleRate << ":" << numOfPoints/sampleRate;
std::cout.flush();
}
magnetization = diagonalsSum + 2*std::real(std::accumulate(magnetizationMatrix.begin(), magnetizationMatrix.end(), Complex(0,0)));
// magnetization = 2*std::accumulate(magnetizationMatrix.cbegin(), magnetizationMatrix.cend(), Real{}, [](Real& acc, std::complex<Real> const c) -> Real& { return acc += c.real(); });
TraceArray[j] = magnetization;
std::transform( magnetizationMatrix.begin(), magnetizationMatrix.end(),
evMat.begin(), magnetizationMatrix.begin(),
std::multiplies<std::complex<Real> >());
// magnetization = real(accu(magnetizationMatrix));
// traceArray[j] = magnetization;
// ELEMENTWISEPRODUCT(magnetizationMatrix,evMat,magnetizationMatrix);
}
if(print)
{
std::cout.precision(10);
std::cout<<std::fixed;
std::cout<<"\r";
std::cout.flush();
std::cout<<std::endl;
}
this->internalTraceArray.resize(internalTraceArray.size() + numOfPoints);
return TraceArray;
}
TemplateHeader
std::vector<Real>
SpinSystem TemplateTail::solveMagnetization_parallel(const long numOfPoints,
int threads)
{
// Real dt = static_cast<Real>(1)/sampleRate;
std::vector<Real> TraceArray(numOfPoints);
std::vector<std::vector<std::complex<Real> > > par_evMat(threads);
std::vector<std::vector<std::complex<Real> > > par_magnetizationMatrix(threads);
for(long i = 0; i < threads; i++)
{
par_evMat[i].resize (evMat.size() / threads + (i < static_cast<long>(evMat.size() % threads) ? 1 : 0));
par_magnetizationMatrix[i].resize(evMat.size() / threads + (i < static_cast<long>(evMat.size() % threads) ? 1 : 0));
}
std::vector<long> sizes(threads);
for(long i = 0; i < threads; i++)
{
sizes[i] = par_evMat[i].size();
}
for(long i = 1; i < (long)sizes.size(); i++)
{
sizes[i] += sizes[i-1];
}
int index = 0;
for(long i = 0; i < static_cast<long>(evMat.size()); i++)
{
if(i >= sizes[index])
{
++index;
}
par_evMat[index][i - (index > 0 ? sizes[index - 1] : 0)] = evMat[i];
par_magnetizationMatrix[index][i - (index > 0 ? sizes[index - 1] : 0)] = magnetizationMatrix[i];
}
std::vector<std::vector< std::complex<Real> > > par_traceArray(numOfPoints);
for(long i = 0; i < (long)par_traceArray.size(); i++)
{
par_traceArray[i].resize(threads);
}
if(print)
{
std::cout<<"Evolving time until t="<<numOfPoints/sampleRate<<":"<<std::endl;
std::cout.precision(static_cast<std::streamsize>(std::ceil(std::log10(sampleRate))));
std::cout<<std::fixed;
}
#pragma omp parallel for schedule(dynamic,1) num_threads(threads)
for(long i = 0; i < threads; i++)
{
for(long j = 0; j < numOfPoints; j++)
{
if(i == 0) //print only in the first thread
if(print)
{
if(j % 200 == 0)
{
std::cout<<"\r";
std::cout<<"t = "<< static_cast<Real>(j)/sampleRate << ":" << static_cast<Real>(numOfPoints)/sampleRate;
std::cout.flush();
}
}
// par_traceArray[i] = accu(par_magnetizationMatrix[i]);
// par_magnetizationMatrix[i] = par_magnetizationMatrix[i] % par_evMat[i];
par_traceArray[j][i] = std::accumulate(par_magnetizationMatrix[i].begin(), par_magnetizationMatrix[i].end(), std::complex<Real>(0,0));
// par_traceArray[j][i] = std::accumulate(par_magnetizationMatrix[i].cbegin(), par_magnetizationMatrix[i].cend(), Real{}, [](Real const acc, std::complex<Real> const& c) { return acc + c.real(); });
std::transform( par_magnetizationMatrix[i].begin(), par_magnetizationMatrix[i].end(),
par_evMat[i].begin(), par_magnetizationMatrix[i].begin(),
std::multiplies<std::complex<Real> >());
}
}
#pragma omp parallel for schedule(dynamic,1) num_threads(threads)
for(long i = 0; i < (long)par_traceArray.size(); i++)
{
TraceArray[i] = diagonalsSum + 2*real(std::accumulate(par_traceArray[i].begin(), par_traceArray[i].end(), std::complex<Real>(0,0)));
// traceArray[i] = 2*std::accumulate(par_traceArray[i].cbegin(), par_traceArray[i].cend(), Real{}, [](Real const acc, std::complex<Real> const& c) { return acc + c.real(); });
}
if(print)
{
std::cout<<"\r";
std::cout<<"t = "<< numOfPoints/sampleRate << ":" << static_cast<Real>(numOfPoints)/sampleRate;
std::cout.flush();
std::cout.precision(10);
std::cout<<std::fixed;
std::cout<<"\r";
std::cout.flush();
std::cout<<std::endl;
}
this->internalTraceArray.resize(internalTraceArray.size() + numOfPoints);
return TraceArray;
}
TemplateHeader
void
SpinSystem TemplateTail::OptimizeEvMatAndMagnetizationMat()
{
for(long i = 0; i < magnetizationMatrix.size(); i++)
{
if((std::abs(magnetizationMatrix.at(i))) <= 1.e-15)
{
evMat.erase(evMat.begin() + i);
magnetizationMatrix.erase(evMat.begin() + i);
}
}
}
TemplateHeader
void
SpinSystem TemplateTail::populate_thermal(const Real &Bx,
const Real &By,
const Real &Bz,
const Real &Temperature)
{
if (print) PRINT("Populating the density matrix in thermal equilibrium");
ComplexMatrix Z(SideLength,SideLength);
Real B[3] = {Bx, By, Bz};
Z.ZEROS;
const Real k = (1.38064852e-23);
const Real hbar = (1.054571800e-34);
for(long dir = 0; dir < 3; dir++)
{
for(long i = 0; i < (long)SpinOperators[dir].size(); i++)
{
Z += (2*M_PI*hbar*B[dir]*gamma[i]/(k*Temperature))*SpinOperators[dir][i];
}
}
ComplexMatrix Zexp;
EXPMAT_H(Z,Zexp);
Complex traceVal;
MATTRACE(Zexp,traceVal);
rho = Zexp*static_cast<Real>(1)/traceVal;
densityMatrixLock = 0;
// rho.ZEROS;
// rho[0] = 1;
// std::cout<<rho<<std::endl;
PRINT("Done populating thermally.");
}
TemplateHeader
const
std::vector<Real> &SpinSystem TemplateTail::getTraceArray()
{
return internalTraceArray;
}
TemplateHeader
ComplexMatrix&
SpinSystem TemplateTail::getDensityMatrix()
{
if(densityMatrixLock) {
throw std::logic_error("You cannot get the density matrix after initializing time independent evolution.");
}
return rho;
}
TemplateHeader
Real
SpinSystem TemplateTail::getSpinExpectation(int direction)
{
if(densityMatrixLock) {
throw std::logic_error("You cannot modify the density matrix after initializing time independent evolution.");
}
return real(trace(rho*effectiveSpinOperators[direction]));
}
TemplateHeader
const ComplexMatrix&
SpinSystem TemplateTail::getSpinEffectiveOperator(int direction)
{
if(densityMatrixLock) {
throw std::logic_error("You cannot modify the density matrix after initializing time independent evolution.");
}
return effectiveSpinOperators[direction];
}
//TemplateHeader
//const std::vector<std::complex<Real> > &SpinSystem TemplateTail::getEvolutionOperator(Real samplingRate)
//{
// evOp = arma::conv_to<std::vector<std::complex<Real> > >::from(vectorise(expmat(std::complex<Real>(0,-1)*TotalTimeIndependentHamiltonian*1/samplingRate)));
// return evOp;
//}
/**
* @brief SpinSystem::tipSpins
* @param direction
* @param FieldVsTimeArea
*
* Tips the spins instantaneously around the axis (direction) chose. Direction can be x=0, y=1, z=2. The amount of tipping is determined
* basic magnetic resonance, where the area under magnetic field vs Time determines the tipping angle.
*/
TemplateHeader
void
SpinSystem TemplateTail::tipSpins(int direction,
Real FieldVsTimeArea)
{
if(densityMatrixLock) {
throw std::logic_error("You cannot modify the density matrix after initializing time independent evolution (error from tipSpins()).");
}
ComplexMatrix initialStateEvolution;
EXPMAT_AH(Complex(0,1)*FieldVsTimeArea*effectiveSpinOperators[direction],initialStateEvolution);
ComplexMatrix inv;
CONJTRANSPOSE(initialStateEvolution,inv);
rho = inv*rho*initialStateEvolution;
}
TemplateHeader
const long&
SpinSystem TemplateTail::getNumOfSpins()
{
return NumSpins;
}
TemplateHeader
const long&
SpinSystem TemplateTail::getSideLength()
{
return SideLength;
}
TemplateHeader
void
SpinSystem TemplateTail::_fillSingleMultiplicityJMatrices(int multiplicity,
std::vector<ComplexMatrix>& matrices)
{
matrices.resize(3);
const Real SpinQ = (static_cast<Real>(multiplicity)-static_cast<Real>(1))/static_cast<Real>(2);
MAT Jp(multiplicity,multiplicity), Jm(multiplicity,multiplicity); //J+ and J- operators
for(long i = 0; i < 3; i++)
{
matrices[i].resize(multiplicity,multiplicity,Complex(0));
}
Real SpinValue_forLoop = SpinQ;
for(long i = 0; i < multiplicity; i++)
{
matrices[2].at(i,i) = SpinValue_forLoop;
SpinValue_forLoop -= Real(1);
}
//Build J+ using off-diagonal elements being sqrt((J - m) (J + m + 1)) = sqrt(j(j+1)-m(m+1))
SpinValue_forLoop = SpinQ-1;
for(long m = 0; m < multiplicity-1; m++)
{
Jp.at(m,m+1) = std::sqrt((SpinQ-SpinValue_forLoop)*(SpinQ+SpinValue_forLoop+1));
SpinValue_forLoop -= Real(1);
}
//Build J- using off-diagonal elements being sqrt((J + m) (J - m + 1)) = sqrt(j(j+1)-m(m-1))
SpinValue_forLoop = SpinQ-1;
for(long m = 1; m < multiplicity; m++)
{
Jm.at(m,m-1) = std::sqrt((SpinQ-SpinValue_forLoop)*(SpinQ+SpinValue_forLoop+1));
SpinValue_forLoop -= Real(1);
}
matrices[0] = Complex(0.5)*(Jp+Jm);
matrices[1] = Complex(0,-0.5)*(Jp-Jm);
}
TemplateHeader
void
SpinSystem TemplateTail::_fillJMatrices()
{
std::set<int> uniqueMultiplicities(multiplicities.begin(),multiplicities.end());
int maxMultiplicity = *std::max_element(uniqueMultiplicities.begin(),uniqueMultiplicities.end());
//JMatrices are stored by multiplicity, so multiplicity 2 is element number 0; 3 is element number 1, etc...
JMatrices.resize(maxMultiplicity-1);
for(auto it = uniqueMultiplicities.begin(); it != uniqueMultiplicities.end(); ++it)
{
_fillSingleMultiplicityJMatrices(*it,JMatrices[*it - 2]);
}
}
/**
A function that creates spin operators for each spin in the system in the joint Hilbert space using kronecker product of
unity matrices and Pauli matrices
direction is the spin operator direction, x=0, y=1, z=2
*/
TemplateHeader
void
SpinSystem TemplateTail::_constructJointSpinOperators(int direction,
std::vector<ComplexMatrix> &output)
{
output.resize(NumSpins);
ComplexMatrix mat;
mat. ZEROS;
// ComplexMatrix identity(ROWS(JMatrices[direction]),COLS(JMatrices[direction]));
ComplexMatrix initMat(1,1);
initMat.at(0,0) = 1;
// for(long i = 0; i < (long)ROWS(identity); i++)
// {
// identity.at(i,i) = 1;
// }
for(long i = NumSpins - 1; i >= 0; i--)
{
ComplexMatrix res = initMat;
for(long j = NumSpins - 1; j >= 0; j--)
{
if(i == j)
{
//J-Matrix of multiplicity S is stored in JMatrices[S-2]
mat = JMatrices[multiplicities[j]-2][direction];
}
else
{
mat.resize(multiplicities[j],multiplicities[j]);
mat.ZEROS;
for(long k = 0; k < mat.rows(); k++)
mat.at(k,k) = 1;
}
KRONPROD(res,mat,res);
}
output[i] = res;
}
}
TemplateHeader
void
SpinSystem TemplateTail::_constructEffectiveSpinOperators(const ComplexVector &gamma,
std::vector<ComplexMatrix> &output)
{
output.resize(3);
for(long i = 0; i < 3; i++)
{
output[i].resize(SideLength,SideLength);
for(long j = 0; j < NumSpins; j++) //2 denotes the [x,y,z] component of combined spin operators
{
output[i] += (2*M_PI)*gamma[j]*SpinOperators[i][j]; //according to Ledbetter et al. 2009 Eq. 2
}
}
}
TemplateHeader
void
SpinSystem TemplateTail::_constructMagneticFieldHamiltonian(const std::vector<std::vector<ComplexMatrix> >& SpinOperators,
const ComplexVector& gamma,
const Real& Bx,
const Real& By,
const Real& Bz,
ComplexMatrix& output)
{
output.resize(SideLength,SideLength);
output.ZEROS;
//removed hbar to save computation as it will be removed also from the evolution operator
output = ((-Bx)*effectiveSpinOperators[0]+(-By)*effectiveSpinOperators[1]+(-Bz)*effectiveSpinOperators[2]); //-mu.B
}
TemplateHeader
void
SpinSystem TemplateTail::_constructJCouplingsHamiltonian(const ComplexMatrix &JCouplings,
const std::vector<std::vector<ComplexMatrix> >& SpinOperators,
ComplexMatrix &output)
{
if(JCouplings.rows() == 0 || JCouplings.columns() == 0)
return;
output.resize(SideLength,SideLength);
output.ZEROS;
for(long i = 0; i < NumSpins; i++)
{
for(long j = i+1; j < NumSpins; j++)
{
//removed hbar to save computation as it will be removed also from the evolution operator
output += ((2*M_PI)*JCouplings.AT(i,j))*(SpinOperators[0][i]*SpinOperators[0][j] + SpinOperators[1][i]*SpinOperators[1][j] + SpinOperators[2][i]*SpinOperators[2][j]);
}
}
}
TemplateHeader
void
SpinSystem TemplateTail::_calculate3DirsSpinOperators(std::vector<std::vector<ComplexMatrix> > &output)
{
output.resize(3); //combined spin operators for 3 directions
for(long i = 0; i < 3; i++)
{
_constructJointSpinOperators(i,output[i]);
}
}
#undef TemplateHeader
#undef TemplateTail
#endif // SpinSystem_H

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src/common/definitions.h Normal file
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#ifndef DEFINITIONS_H
#define DEFINITIONS_H
//#define USE_ARMA
#define USE_POLYMATH
//#define ARMA_NO_DEBUG
#include <complex>
#ifndef REPLACEMENTS
#define REPLACEMENTS
#define REALTYPE_DOUBLE
//#define REALTYPE_LONGDOUBLE
#ifdef REALTYPE_DOUBLE
typedef double _Real;
#endif
#ifdef REALTYPE_LONGDOUBLE
typedef long double _Real;
#endif
#ifdef USE_ARMA
#define VEC arma::vec
#define CX_VEC arma::cx_vec
#define MAT arma::Mat<_Real>
#define CX_MAT arma::Mat<std::complex<_Real>>
#define G_MAT arma::Mat
#define ZEROS zeros()
#define AT(iIndex,jIndex) at(iIndex,jIndex)
#define EXPMAT_H(in,out) out = expmat(in)
#define EXPMAT_AH(in,out) out = expmat(in)
#define MATINVERSE(in,out) out = in.i()
#define ELEMENTWISEPRODUCT(in1,in2,out) out = in1 % in2
#define EIGSYM(vals,vecs,mat) eig_sym(vals, vecs, mat, "std");
#define MATTRACE(in,out) out = trace(in)
#define CONJTRANSPOSE(in,out) out = in.t()
#define TRANSPOSE(in,out) out = in.st()
#define HALFVECTORIZE(in,out) out = _vectorizeMatrix_upperTriangular_columnMajor(in)
#define KRONPROD(in1,in2,out) out = kron(in1,in2)
#define ROWS(mat) mat.n_rows
#define COLS(mat) mat.n_cols
#endif
#ifdef USE_POLYMATH
#define VEC Poly::Matrix<_Real>
#define CX_VEC Poly::Matrix<std::complex<_Real>>
#define MAT Poly::Matrix<_Real>
#define CX_MAT Poly::Matrix<std::complex<_Real>>
#define G_MAT Poly::Matrix
#define ZEROS zeros()
#define AT(iIndex,jIndex) at(iIndex,jIndex)
#define EXPMAT_H(in,out) out = MatrixExp(in,Poly::MATRIX_HERMITIAN)
#define EXPMAT_AH(in,out) out = MatrixExp(in,Poly::MATRIX_ANTIHERMITIAN)
#define MATINVERSE(in,out) out = in.inverse()
#define EIGSYM(vals,vecs,mat) EigenVecsVals(vals, vecs, mat, Poly::MATRIX_HERMITIAN, Poly::MATRIX_HERMITIAN);
#define ELEMENTWISEPRODUCT(in1,in2,out) out = in1.elementWiseProduct(in2)
#define MATTRACE(in,out) out = Trace(in)
#define CONJTRANSPOSE(in,out) out = Poly::ConjugateTranspose(in)
#define TRANSPOSE(in,out) out = Poly::Transpose(in)
#define HALFVECTORIZE(in,out) out = in.vectorize(Poly::VECMODE_UPPER_TRIANGULAR_NO_DIAGONAL)
#define KRONPROD(in1,in2,out) out = KroneckerProduct(in1,in2)
#define ROWS(mat) mat.rows()
#define COLS(mat) mat.columns()
#endif
#endif
#endif // DEFINITIONS_H