inter_vasp

Inter_vasp is a utility program for preparing and analysing periodic DFT calculations.

To compile the code use:

make inter_vasp

The executable inter_vasp will be created in your $HOME/bin directory.

Name		Name	Last commit message	Last commit date
Latest commit History 9 Commits
README.md		README.md
atom_separation_squared.c		atom_separation_squared.c
atomic_mass_list.c		atomic_mass_list.c
block_print_int.c		block_print_int.c
cart_latt_vecs.c		cart_latt_vecs.c
cart_to_fract.c		cart_to_fract.c
centre_of_mass.c		centre_of_mass.c
centre_of_mass_flagged.c		centre_of_mass_flagged.c
compare_strings.c		compare_strings.c
constants.h		constants.h
copy_int.c		copy_int.c
count_doscar.c		count_doscar.c
count_oxygen_species.c		count_oxygen_species.c
cut_to_digit.c		cut_to_digit.c
cut_to_dot.c		cut_to_dot.c
cut_to_uscore.c		cut_to_uscore.c
data.h		data.h
data_new.h		data_new.h
debug.h		debug.h
define_cluster.c		define_cluster.c
define_hemi.c		define_hemi.c
detail_state.c		detail_state.c
ewald.h		ewald.h
fill_structure.c		fill_structure.c
find_atom_label.c		find_atom_label.c
find_chunk.c		find_chunk.c
find_kind.c		find_kind.c
find_line.c		find_line.c
find_line_with_stopper.c		find_line_with_stopper.c
find_mol.c		find_mol.c
find_oh_bonds.c		find_oh_bonds.c
find_oh_bonds_v1.c		find_oh_bonds_v1.c
flag_chosen_atoms.c		flag_chosen_atoms.c
fract_to_cart.c		fract_to_cart.c
generate_neighbours.c		generate_neighbours.c
get_doub.c		get_doub.c
get_double.c		get_double.c
get_gulp_energy.c		get_gulp_energy.c
get_gulp_latts.c		get_gulp_latts.c
get_int.c		get_int.c
get_integer.c		get_integer.c
get_long_int.c		get_long_int.c
global_values.h		global_values.h
header.h		header.h
indentify_element.c		indentify_element.c
int_to_string.c		int_to_string.c
inter_atom_vector.c		inter_atom_vector.c
interpolate_all_but_chosen.c		interpolate_all_but_chosen.c
latt_vecs_from_cart.c		latt_vecs_from_cart.c
locate_string.c		locate_string.c
main.c		main.c
main_new.c		main_new.c
main_old.c		main_old.c
makefile		makefile
maxima.h		maxima.h
maxima_archer2.h		maxima_archer2.h
min_image.c		min_image.c
mol_dist.c		mol_dist.c
mol_dot.c		mol_dot.c
move_atom.c		move_atom.c
move_molecule.c		move_molecule.c
move_molecule_with_flags.c		move_molecule_with_flags.c
move_selected_atoms.c		move_selected_atoms.c
next_none_space.c		next_none_space.c
next_space.c		next_space.c
old_data.h		old_data.h
open_file.c		open_file.c
own_maths.h		own_maths.h
pbc_interactions.c		pbc_interactions.c
permutation.c		permutation.c
put_string.c		put_string.c
react_coord.c		react_coord.c
read_atom_data.c		read_atom_data.c
read_atom_data_glp.c		read_atom_data_glp.c
read_atom_data_pdb.c		read_atom_data_pdb.c
read_atom_data_vasp.c		read_atom_data_vasp.c
read_car.c		read_car.c
read_cif.c		read_cif.c
read_doscar.c		read_doscar.c
read_fdf.c		read_fdf.c
read_force_block.c		read_force_block.c
read_gulp.c		read_gulp.c
read_incar.c		read_incar.c
read_input.c		read_input.c
read_line.c		read_line.c
read_onetep.c		read_onetep.c
read_outcar.c		read_outcar.c
read_outcar_old.c		read_outcar_old.c
read_outcar_original.c		read_outcar_original.c
read_pdb.c		read_pdb.c
read_poscar.c		read_poscar.c
read_potcar.c		read_potcar.c
read_punch.c		read_punch.c
read_report.c		read_report.c
read_siesta_vectors.c		read_siesta_vectors.c
read_star_format.c		read_star_format.c
read_xdatcar.c		read_xdatcar.c
reader.h		reader.h
real_random.c		real_random.c
reorientate_cell.c		reorientate_cell.c

willockdj/inter_vasp

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