JDFTx  1.2.1
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Developer Guide

Folder structure

commands

core

doc

electronic

fluid

opt

phonon

pseudopotentials

scripts

tests

testsuite

wannier

Fundamental data structres

An overview of the fundamental data structures in JDFTx.

ScalarField

ColumnBundle

Important Classes/Templates

An overview of important classes and templates a developer should know about

Minimize.h

ElecInfo

ElecVars

IonInfo/SpeciesInfo

FluidSolver

Layers of parallelization

Multithreading and MPI explained:

MPI is over kpoints. For calculations without any kpoints, MPI parallelization can't be used.

Debugging/Benchmarking info

The debug printout explained: