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Contents
Contents
Guide to building from sources
Q
UANTUM
ESPRESSO (v.7.5.0)
Contents
1 Introduction
1.1 People
1.2 Contacts
1.3 Guidelines for posting to the mailing list
1.4 Terms of use
2 Installation
2.1 Download
2.2 Prerequisites for source compilation
2.3 Building with CMake
2.4 Building with
make
2.4.1 Generalities
2.4.2 Environment variables
2.4.3 Supported architectures
2.4.4 Command-line options
2.4.5
configure
for NVidia GPU's
2.4.6 Manual configuration
2.5 Libraries
2.5.1 BLAS and LAPACK
2.5.2 FFT
2.5.3 MPI libraries
2.5.4 HDF5
2.5.5 Other libraries
2.5.6 In case of trouble
2.6 Libxc library
2.6.1 Linking in Q
UANTUM
ESPRESSO
2.6.1.1 With CMake:
2.6.1.2 Note for versions newer than 5.0.0:
2.6.2 Usage
2.6.3 Differences between Libxc and internal functionals
2.6.4 Special cases
2.6.4.1 External parameters.
2.6.4.2 Functionals with partial output.
2.6.4.3 MGGA Functionals that depend on the Laplacian of the density.
2.6.4.4 Other functionals.
2.6.5 XC test
2.7 Compilation
2.8 Running tests and examples
2.8.1 Test-suite
2.8.2 Examples
2.9 Installation tricks and problems
2.9.1 All architectures
2.9.2 Linux PC's
2.9.2.1 Linux PCs with Intel compiler (ifx, ifort)
2.9.2.2 Linux PCs with MKL libraries
2.9.2.3 Linux PCs with AMD processors
2.9.3 Linux PC clusters with MPI
2.9.4 Microsoft Windows
2.9.5 Mac OS
2.9.6 Cray machines
3 Parallelism
3.1 Understanding Parallelism
3.2 Running on parallel machines
3.3 Parallelization levels
3.3.0.1 About communications
3.3.0.2 Choosing parameters
3.3.0.3 Massively parallel calculations
3.4 Understanding parallel I/O
3.5 Tricks and problems
3.5.0.1 Trouble with parallel execution
3.5.0.2 Trouble with input files
3.5.0.3 Trouble with MPI-OpenMP parallelization
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