Chemical Insights from |Ψ|² Analysis

inPsights is a open-source software package for the probability density analysis (PDA) of the total electronic wave function Ψ. It analyzes maxima data generated by the open-source quantum Monte Carlo software package Amolqc.

Installation

Installing required packages

To install inPsights, Git, CMake, the GNU Compiler Collection (gcc) must be installed. This is most easily achieved by employing a packet manager.

MacOS

Make sure that the Xcode Command Line Tools are installed already with: Make sure that the latest Xcode Command Line Tools are installed with:

xcode-select --install

To install the required packages on MacOS, the homebrew package manager can be used. To download the packages with homebrew execute the following command in the terminal:

brew update
brew upgrade
brew install git cmake gcc@9 lapack eigen boost qt

Alternatively, the Qt5 online installer can be used. During the installation, make sure to install Qt for the x86_64 architecture and select sources, Qt3D, and additionally QtCharts (which will be required in future versions as well).

Ubuntu

On Ubuntu, the package manager aptitude can be used. To download the required packages with aptitude execute the following command in the terminal:

sudo apt -y install \
    build-essential git cmake \
    gcc g++ \
    libgomp1 libblas-dev liblapack-dev libeigen3-dev libboost-all-dev

In order to use the GUI, libgl-dev and Qt have to be installed:

sudo apt install libgl-dev

The preferred method to install Qt5 on Ubuntu is the Qt5 online installer, which is found on the Qt webpage. Make sure to install the following components (Updated 13 August 2020. The component names tend to change.):

• Desktop gcc 64-bit
• Qt Charts
• Qt Data Visualization

Alternatively, the package manager aptitude can be used:

sudo apt-get -y install qtbase5-dev qt3d5-dev 

This might cause problems during the build of the inPsights GUI.

Setting environment variables

Compilers

Environment variables for different compilers and associated libraries can be specified e.g.

for the GNU Compiler Collection

export CXX=/usr/local/bin/g++-10

or Intel Parallel Studio XE

export CXX=/opt/intel/bin/icpc
export INTELROOT=/opt/intel/
export MKLROOT=/opt/intel/mkl

Otherwise the default compilers are used.

Qt5

To build the inPsights GUI, environment variables to the Qt5 libraries are required.

If Qt5 is not found or a wrong Qt5 version is found, the following environment variable must be exported:

export CMAKE_PREFIX_PATH=/usr/local/Cellar/qt/5.XX.X

If Qt5 was installed via apt-get, CMake should find the library automatically.

Building ProcessMaxima and inPsights

Create a build directory e.g.

mkdir cmake-build-release
cd cmake-build-release

and configure CMake for an out-of-source release build:

cmake ..

CMake options can be specified to build the GUI or to use a pre-compiled version of the Eigen library

cmake .. -DBUILD_GUI=ON -DBUILD_EIGEN=OFF

To build the ProcessMaxima executable run

make ProcessMaxima

To build the inPsights executable run

make inPsights

which requires -DBUILD_GUI=ON.