Atoms and Molecules with Quantum Monte Carlo

Amolqc is an open source software package for electron structure calculations with quantum Monte Carlo (QMC). The code features strong multideterminant and optimization capabilities.

Building Amolqc

Build with CMake and Make

CMake version 3.10 or higher is required.

The settings can be set in a cmake/configs/*.cmake file.

• create your own file (eg. cmake/configs/myconfig.cmake)

If the environment variable $FC is set, the compiler from that variable is taken instead of the one given in configs.

Then in "Amolqc" do:

./configure myconfig
mkdir build
cd build
cmake [-DPFUNIT=OFF] ..
make [-j3]

To run the serial testsuite, do: ("-R jas" can be given to run only tests matching "jas". Other examples: "-R ECP", "-R 05")

ctest -L serial [-R jas] [--verbose]

To run the parallel testsuite, do:

ctest -L parallel [-R jas] [--verbose]

The executable is: "Amolqc/build/bin/amolqc"

Add the following line to cmake/config.cmake to get compile warnings:

set(WARNINGS ON)

Note: on some machines, cmake and ctest are executed with 'cmake3' and 'ctest3'.

Running Amolqc

Read the manual in doc/user_manual.txt on how to run Amolqc.

Contributing to Amolqc

Please read CONTRIBUTING.md on how to contribute to Amolqc.