solid_hydrogen

a collection of scripts for solid hydrogen research

static_twists.py collect all QMCPACK scalar data from a directory, which may contain one or many subdirectories of VMC/DMC runs.
forces.py functions related to extracting and analyzing the forces of a QMCPACK run
generate_confis.py pulls atomic configurations from a QE output and puts them in a database in json format
static_correlation.py reads atomic configurations from a database in json format and calculates g(r) and S(k)

Name		Name	Last commit message	Last commit date
Latest commit History 456 Commits
hsolid		hsolid
nexus_obj		nexus_obj
qharv_db		qharv_db
test		test
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
chiesa_correction.py		chiesa_correction.py
equation_of_state.py		equation_of_state.py
forces.py		forces.py
gather_static_twists.py		gather_static_twists.py
generate_configs.py		generate_configs.py
molden_reader.py		molden_reader.py
plot_structures.py		plot_structures.py
qe_reader.py		qe_reader.py
qmcpack_fs_reader.py		qmcpack_fs_reader.py
qmcpack_reader.py		qmcpack_reader.py
reader.py		reader.py
static_correlation.py		static_correlation.py

Paul-St-Young/solid_hydrogen