Density Functional Theory

Build Instructions

Compile main module for Fortran (in my case, f95 calls for GNU Fortran)

f95 -c dft.f95

and the module for Python

f2py -c -m pydft dft.f95

Running All Problems From Thijssen

To see all problems from Thijssen[1], simply run the script

python3 Solutions.py

Each problem (and the section 5.5) can be run after a y/n command.

Running Specific Cases

Call for hydrogen and/or helium solutions (open files to edit parameters)

f95 -o HydrogenAtom HydrogenAtom.f95 dft.o
f95 -o HeliumAtom HeliumAtom.f95 dft.o
./HydrogenAtom 
./HeliumAtom

Sweep hydrogen eigenvalues

f95 -o Sweep Sweep.f95 dft.o
./Sweep

References

[1] Thijssen, Jos (2007). Computational Physics. 2ª ed. Cambridge University Press. DOI:10.1017/CBO9781139171397.43