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doqo's Introduction

Diagonalisation of Quantum Observables (DoQO)

DoQO is a code for diagonalising obervables for quantum lattice models. It is written in C/C++ and makes use of the SLEPc and PETSc libraries to run on massively parallel distributed memory cluster. The code has been published along with an accompanying paper in the journal of computer physics communications at http://www.sciencedirect.com/science/article/pii/S0010465511000099.

To build DoQO.

  1. Ensure petsc and slepc are installed.

  2. Create build folder.

mkdir build
  1. Run cmake to create makefiles. Specify boost location if not found automatically.
cd build
cmake ../

or

cmake ../ -DBOOST_ROOT=<boost_path>

One can also specify an install prefix by setting the CMAKE_INSTALL_PREFIX variable with -DCMAKE_INSTALL_PREFIX=<path>

Not if one gets an error about "unset" from FindBoost, this is a cache issue, delete the build directory and start again.

  1. Once cmake completes successfully build using.
make
  1. Install binaries using
make install

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doqo's Issues

'make' fails to run

Describe the bug

make fails to run due to a C error

To Reproduce

1.Ensured PETSC and STEPC is working by make checks on both
2. Completed CMAKE successfully for DoQO

Behavior

'make' is interrupted by an error as shown in the screenshot below

Screenshots

index

Versions of make and C

gcc --version
gcc (Ubuntu 5.4.0-6ubuntu1~16.04.12) 5.4.0 20160609

make --version
GNU Make 4.1

Bug when trying to calculate correlation functions

Describe the bug

When attempting to calculate correlation functions the code crashes when attempting to deallocate some memory, because this memory was never allocated in the first place.

To Reproduce

Steps to reproduce the behavior:

  1. Create input file named sample_input.xml with content
<SIMULATION>
<PARAMETERS>
	<MODEL_FILE>ising_chain_L_8.ham</MODEL_FILE>
	<TASK_LIST>ising_chain_tasks</TASK_LIST>
	<OUTPUT_PREFIX>ising_chain_L_8</OUTPUT_PREFIX>
	<CALCULATE_CORRELATIONS number ="1">
		<CORRELATOR number="2"> 
			<SITE>1, Z </SITE>
			<SITE>2, Z </SITE>
		</CORRELATOR>
	</CALCULATE_CORRELATIONS>
</PARAMETERS>
</SIMULATION>
  1. Create hamiltonian file ising_chain_L_8.ham with contents
SITES 8
PARAMETERS
J
h
TERMS
1 X,2 X * J
2 X,3 X * J
3 X,4 X * J
4 X,5 X * J
5 X,6 X * J
6 X,7 X * J
7 X,8 X * J
8 X,1 X * J
1Z*h
2Z*h
3Z*h
4Z*h
5Z*h
6Z*h
7Z*h
8Z*h
  1. Create tasks file with
J = -1.0
J = -1.0, h = 0.5
J = -1.0, h = 1.0
J = -1.0, h = 1.5
J = -1.0, h = 2.0
J = -1.0, h = 2.5
J = -1.0, h = 3.0
  1. Run example with
DoQO -input sample_input.xml

Expected behavior

Program crashes on line 347 of doqo.C when trying to free parameters.basis_info.local_reps_array

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