diff --git a/README.md b/README.md index 6bc3cd1..f04424d 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,10 @@ -### Getting and building Amolqc +# Amolqc +_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. + +## Getting and building Amolqc Use git to clone this repository to your machine (this creates the directory Amolqc). Note, that this also initializes the submodule @@ -14,7 +20,7 @@ Go into the directory: cd Amolqc ``` -#### Build with Make +### Build with Make - prior to the Make build with compiled lapack/blas, the environment variable `$MATHLIBS` has to be set to their path (often /usr/lib or /usr/lib64). @@ -53,7 +59,7 @@ F90FLAGS += -DCHKNANUP # Checks for NANs in Sherman Morrison updates and do ordi # for these excited determinants. ``` -#### Build with CMake and Make +### Build with CMake and Make CMake version 3.10 or higher is required. @@ -94,10 +100,10 @@ set(WARNINGS ON) Note: on some machines, cmake and ctest are executed with 'cmake3' and 'ctest3'. -### Running Amolqc +## Running Amolqc Read the manual in **[doc/user_manual.txt](doc/user_manual.txt)** on how to run Amolqc. -### Contributing to Amolqc +## Contributing to Amolqc Please read **[CONTRIBUTING.md](CONTRIBUTING.md)** on how to contribute to Amolqc.