This course aims at giving you an overview of important numerical methods for solving quantum mechanical problems. In particular, in this course we will focus on
The main programming language will be c++ (and Fortran), with Python examples in the slides.
While developing the mathematical tools and a numerical project we aim at giving you an insight in how to:
We hope we can give you some useful hints and guidance on
With computing I will mean solving scientific problems using computers. It covers numerical, analytical as well as symbolic computing. Computing is also about developing an understanding of the scientific process by enhancing algorithmic thinking when solving problems.
Computing competence has always been a central part of the science and engineering education. Traditionally, such competence meant mastering mathematical methods to solve science problems - by pen and paper.
Today you are expected to use all available tools to solve scientific problems; computers primarily, but also pen and paper.
I will use the term/word algorithms in the broad meaning: methods (for example mathematical) to solve science problems, with and without computers.
Computing competence is about
Algorithms involving pen and paper are traditionally aimed at what we often refer to as continuous models.
Application of computers calls for approximate discrete models.
Much of the development of methods for continuous models are now being replaced by methods for discrete models in science and industry, simply because much larger problem classes can be addressed with discrete models, often also by simpler and more generic methodologies. However, verification of algorithms and understanding their limitations requires much of the classical knowledge about continuous models.
The result is a deeper understanding of mathematical modeling. Not only is computing via programming a very powerful tool, it also a great pedagogical aid. For the mathematical training, there is one major new component among the arguments above: understanding abstractions and generalization. While many of the classical methods developed for continuous models are specialized for a particular problem or a narrow class of problems, computing-based algorithms are often developed for problems in a generic form and hence applicable to a large problem class.
The power of the scientific method lies in identifying a given problem as a special case of an abstract class of problems, identifying general solution methods for this class of problems, and applying a general method to the specific problem (applying means, in the case of computing, calculations by pen and paper, symbolic computing, or numerical computing by ready-made and/or self-written software). This generic view on problems and methods is particularly important for understanding how to apply available, generic software to solve a particular problem.
Computing competence represents a central element in scientific problem solving, from basic education and research to essentially almost all advanced problems in modern societies. Computing competence is simply central to further progress. It enlarges the body of tools available to students and scientists beyond classical tools and allows for a more generic handling of problems. Focusing on algorithmic aspects results in deeper insights about scientific problems.
Today's project in science and industry tend to involve larger teams. Tools for reliable collaboration must therefore be mastered (e.g., version control systems, automated computer experiments for reproducibility, software and method documentation).
In this course we will try to focus on how to
The following simple example here illustrates many of the previous points. Python offers an extremely versatile programming environment, allowing for the inclusion of analytical studies in a numerical program. Here we show an example code with the trapezoidal rule using SymPy to evaluate an integral and compute the absolute error with respect to the numerically evaluated one of the integral \( 4\int_0^1 dx/(1+x^2) = \pi \):
The following extended version of the trapezoidal rule allows you to plot the relative error by comparing with the exact result. By increasing to \( 10^8 \) points one arrives at a region where numerical errors start to accumulate.
The last example shows the potential of combining numerical algorithms with symbolic calculations, allowing you thereby to
In this process we easily bake in
The conventions and techniques outlined here will save you a lot of time when you incrementally extend software over time from simpler to more complicated problems. In particular, you will benefit from many good habits:
If you wish to use C++ or Fortran, we recommend normally
python -v
Additional packages may have to be installed. For OSX users I highly recommend installing python and additional packages using brew. This makes it extremely simple to add packages and install additional software. With brew there is no point for OSX users to use virtual machines.
If you want to run a python program in terminal mode, simply write
python nameofprog.py
If you use C++ or Fortran without an IDE, you would compile as
c++ -c mycode.cpp
c++ -o mycode.exe mycode.o
For Fortran replace with for example gfortran or ifort. This is what we call a flat compiler option and should be used when we develop the code. It produces normally a very large and slow code when translated into machine instructions. We use this option for debugging and for establishing the correct program output because every operation is done precisely as the user specified it.
It is instructive to look up the compiler manual for further instructions by writing for example
man c++
We have additional compiler options for optimization. These may include procedure inlining where performance may be improved, moving constants inside loops outside the loop, identify potential parallelism, include automatic vectorization or replace a division with a reciprocal and a multiplication if this speeds up the code.
c++ -O3 -c mycode.cpp
c++ -O3 -o mycode.exe mycode.o
This (other options are -O2 or -Ofast) is the recommended option.
It is also useful to profile your program under the development stage. You would then compile with
c++ -pg -O3 -c mycode.cpp
c++ -pg -O3 -o mycode.exe mycode.o
After you have run the code you can obtain the profiling information via
gprof mycode.exe > ProfileOutput
When you have profiled properly your code, you must take out this option as it slows down performance. For memory tests use valgrind. An excellent environment for all these aspects, and much more, is Qt creator.
Adding debugging options is a very useful alternative under the development stage of a program. You would then compile with
c++ -g -O0 -c mycode.cpp
c++ -g -O0 -o mycode.exe mycode.o
This option generates debugging information allowing you to trace for example if an array is properly allocated. Some compilers work best with the no optimization option -O0.
Depending on the compiler, one can add flags which generate code that catches integer overflow errors. The flag -ftrapv does this for the CLANG compiler on OS X operating systems.
To install MPI is rather easy on hardware running unix/linux as operating systems, follow simply the instructions from the OpenMPI website. See also subsequent slides. When you have made sure you have installed MPI on your PC/laptop,
# Compile and link
mpic++ -O3 -o nameofprog.x nameofprog.cpp
# run code with for example 8 processes using mpirun/mpiexec
mpiexec -n 8 ./nameofprog.x
If you wish to install MPI and OpenMP on your laptop/PC, we recommend the following:
brew install clang-omp
For linux/ubuntu users, you need to install two packages (alternatively use the synaptic package manager)
sudo apt-get install libopenmpi-dev
sudo apt-get install openmpi-bin
For OS X users, install brew (after having installed xcode and gcc, needed for the gfortran compiler of openmpi) and then install with brew
brew install openmpi
When running an executable (code.x), run as
mpirun -n 10 ./code.x
where we indicate that we want the number of processes to be 10.
With openmpi installed, when using Qt, add to your .pro file the instructions here
You may need to tell Qt where openmpi is stored.
We have an \( N\times N \) matrix A with \( N=100 \) In C/C++ this would be defined as
int N = 100;
double A[100][100];
// initialize all elements to zero
for(i=0 ; i < N ; i++) {
for(j=0 ; j < N ; j++) {
A[i][j] = 0.0;
Note the way the matrix is organized, row-major order.
We have \( N\times N \) matrices A, B and C and we wish to evaluate \( A=B+C \).
$$
\mathbf{A}= \mathbf{B}\pm\mathbf{C} \Longrightarrow a_{ij} = b_{ij}\pm c_{ij},
$$
In C/C++ this would be coded like
for(i=0 ; i < N ; i++) {
for(j=0 ; j < N ; j++) {
a[i][j] = b[i][j]+c[i][j]
We have \( N\times N \) matrices A, B and C and we wish to evaluate \( A=BC \).
$$
\mathbf{A}=\mathbf{BC} \Longrightarrow a_{ij} = \sum_{k=1}^{n} b_{ik}c_{kj},
$$
In C/C++ this would be coded like
for(i=0 ; i < N ; i++) {
for(j=0 ; j < N ; j++) {
for(k=0 ; k < N ; k++) {
a[i][j]+=b[i][k]*c[k][j];
ALLOCATE (a(N,N), b(N,N), c(N,N))
DO j=1, N
DO i=1, N
a(i,j)=b(i,j)+c(i,j)
ENDDO
ENDDO
...
DEALLOCATE(a,b,c)
Fortran 90 writes the above statements in a much simpler way
a=b+c
Multiplication
a=MATMUL(b,c)
Fortran contains also the intrinsic functions TRANSPOSE and CONJUGATE.
At least three possibilities in this course
int N;
double ** A;
A = new double*[N]
for ( i = 0; i < N; i++)
A[i] = new double[N];
Always free space when you don't need an array anymore.
for ( i = 0; i < N; i++)
delete[] A[i];
delete[] A;
#include <iostream>
#include <armadillo>
using namespace std;
using namespace arma;
int main(int argc, char** argv)
{
mat A = randu<mat>(5,5);
mat B = randu<mat>(5,5);
cout << A*B << endl;
return 0;
For people using Ubuntu, Debian, Linux Mint, simply go to the synaptic package manager and install armadillo from there. You may have to install Lapack as well. For Mac and Windows users, follow the instructions from the webpage http://arma.sourceforge.net. For Mac users we strongly recommend using brew.
To compile, use for example
c++ -O2 -o program.x program.cpp -larmadillo -llapack -lblas
where the -l option indicates the library you wish to link to.
#include <iostream>
#include "armadillo"
using namespace arma;
using namespace std;
int main(int argc, char** argv)
{
// directly specify the matrix size (elements are uninitialised)
mat A(2,3);
// .n_rows = number of rows (read only)
// .n_cols = number of columns (read only)
cout << "A.n_rows = " << A.n_rows << endl;
cout << "A.n_cols = " << A.n_cols << endl;
// directly access an element (indexing starts at 0)
A(1,2) = 456.0;
A.print("A:");
// scalars are treated as a 1x1 matrix,
// hence the code below will set A to have a size of 1x1
A = 5.0;
A.print("A:");
// if you want a matrix with all elements set to a particular value
// the .fill() member function can be used
A.set_size(3,3);
A.fill(5.0); A.print("A:");
mat B;
// endr indicates "end of row"
B << 0.555950 << 0.274690 << 0.540605 << 0.798938 << endr
<< 0.108929 << 0.830123 << 0.891726 << 0.895283 << endr
<< 0.948014 << 0.973234 << 0.216504 << 0.883152 << endr
<< 0.023787 << 0.675382 << 0.231751 << 0.450332 << endr;
// print to the cout stream
// with an optional string before the contents of the matrix
B.print("B:");
// the << operator can also be used to print the matrix
// to an arbitrary stream (cout in this case)
cout << "B:" << endl << B << endl;
// save to disk
B.save("B.txt", raw_ascii);
// load from disk
mat C;
C.load("B.txt");
C += 2.0 * B;
C.print("C:");
// submatrix types:
//
// .submat(first_row, first_column, last_row, last_column)
// .row(row_number)
// .col(column_number)
// .cols(first_column, last_column)
// .rows(first_row, last_row)
cout << "C.submat(0,0,3,1) =" << endl;
cout << C.submat(0,0,3,1) << endl;
// generate the identity matrix
mat D = eye<mat>(4,4);
D.submat(0,0,3,1) = C.cols(1,2);
D.print("D:");
// transpose
cout << "trans(B) =" << endl;
cout << trans(B) << endl;
// maximum from each column (traverse along rows)
cout << "max(B) =" << endl;
cout << max(B) << endl;
// maximum from each row (traverse along columns)
cout << "max(B,1) =" << endl;
cout << max(B,1) << endl;
// maximum value in B
cout << "max(max(B)) = " << max(max(B)) << endl;
// sum of each column (traverse along rows)
cout << "sum(B) =" << endl;
cout << sum(B) << endl;
// sum of each row (traverse along columns)
cout << "sum(B,1) =" << endl;
cout << sum(B,1) << endl;
// sum of all elements
cout << "sum(sum(B)) = " << sum(sum(B)) << endl;
cout << "accu(B) = " << accu(B) << endl;
// trace = sum along diagonal
cout << "trace(B) = " << trace(B) << endl;
// random matrix -- values are uniformly distributed in the [0,1] interval
mat E = randu<mat>(4,4);
E.print("E:");
// row vectors are treated like a matrix with one row
rowvec r;
r << 0.59499 << 0.88807 << 0.88532 << 0.19968;
r.print("r:");
// column vectors are treated like a matrix with one column
colvec q;
q << 0.81114 << 0.06256 << 0.95989 << 0.73628;
q.print("q:");
// dot or inner product
cout << "as_scalar(r*q) = " << as_scalar(r*q) << endl;
// outer product
cout << "q*r =" << endl;
cout << q*r << endl;
// sum of three matrices (no temporary matrices are created)
mat F = B + C + D;
F.print("F:");
return 0;
#include <iostream>
#include "armadillo"
using namespace arma;
using namespace std;
int main(int argc, char** argv)
{
cout << "Armadillo version: " << arma_version::as_string() << endl;
mat A;
A << 0.165300 << 0.454037 << 0.995795 << 0.124098 << 0.047084 << endr
<< 0.688782 << 0.036549 << 0.552848 << 0.937664 << 0.866401 << endr
<< 0.348740 << 0.479388 << 0.506228 << 0.145673 << 0.491547 << endr
<< 0.148678 << 0.682258 << 0.571154 << 0.874724 << 0.444632 << endr
<< 0.245726 << 0.595218 << 0.409327 << 0.367827 << 0.385736 << endr;
A.print("A =");
// determinant
cout << "det(A) = " << det(A) << endl;
// inverse
cout << "inv(A) = " << endl << inv(A) << endl;
double k = 1.23;
mat B = randu<mat>(5,5);
mat C = randu<mat>(5,5);
rowvec r = randu<rowvec>(5);
colvec q = randu<colvec>(5);
// examples of some expressions
// for which optimised implementations exist
// optimised implementation of a trinary expression
// that results in a scalar
cout << "as_scalar( r*inv(diagmat(B))*q ) = ";
cout << as_scalar( r*inv(diagmat(B))*q ) << endl;
// example of an expression which is optimised
// as a call to the dgemm() function in BLAS:
cout << "k*trans(B)*C = " << endl << k*trans(B)*C;
return 0;