gfn2_periodic_calculator.h File Reference

#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>

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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 &params, const PeriodicSccOptions &opts={})
PeriodicSccResult	occ::xtb::run_periodic_scc_kpoints (const PeriodicSystem &sys, const Gfn2Parameters &params, const std::vector< struct KPoint > &kpoints, const PeriodicSccOptions &opts={})