atomes 1.1.14
atomes: an atomic scale modeling tool box
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Files | |
cp2k.h | |
Variable declarations for the creation of the CP2K input file(s) | |
cp2k_basis.c | |
CP2K basis set, as delivered with CP2K v9.1. | |
cp2k_files.c | |
Functions to handle CP2K basis sets and pseudopotentials. | |
cp2k_gth-basis.c | |
CP2K GTH basis set, as delivered with CP2K v9.1. | |
cp2k_init.c | |
Initialization of the CP2K input assistant. | |
cp2k_mol.c | |
Functions to fix fragment(s) when creating the CP2K input file. | |
cp2k_molopt-basis.c | |
CP2K MOLOPT basis set, as distributed with CP2K 9.1. | |
cp2k_pot.c | |
CP2K potentials, as distributed with CP2K v9.1. | |
cp2k_print.c | |
Functions to print the CP2K input file(s) | |