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occ
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#include <occ/core/atom.h>#include <occ/gto/shell.h>#include <occ/qm/integral_engine.h>#include <occ/xtb/gamma.h>#include <occ/xtb/gfn2_parameters.h>#include <occ/xtb/periodic.h>#include <occ/xtb/periodic_gamma.h>#include <occ/xtb/scc.h>Classes | |
| struct | occ::xtb::PeriodicSccOptions |
Namespaces | |
| namespace | occ |
| namespace | occ::xtb |
Typedefs | |
| using | occ::xtb::PeriodicSccResult = XtbResult |
Functions | |
| PeriodicSccResult | occ::xtb::run_charge_only_periodic_scc (const PeriodicSystem &sys, const Gfn2Parameters ¶ms, const PeriodicSccOptions &opts={}) |
| PeriodicSccResult | occ::xtb::run_periodic_scc_kpoints (const PeriodicSystem &sys, const Gfn2Parameters ¶ms, const std::vector< struct KPoint > &kpoints, const PeriodicSccOptions &opts={}) |