acceleration.h File Reference

#include <algorithm>
#include <cstddef>
#include <cstdlib>
#include <occ/core/log.h>
#include <occ/gto/shell.h>
#include <occ/io/occ_input.h>
#include <occ/qm/fitting_basis.h>
#include <occ/qm/integral_engine_df.h>
#include <occ/qm/seminumerical_exchange.h>
#include <string>
#include <type_traits>

Include dependency graph for acceleration.h:

Classes
struct	occ::driver::AccelerationPlan

Namespaces
namespace	occ
namespace	occ::dft
	functionality related to Kohn-Sham density functional theory
namespace	occ::driver

Functions
std::size_t	occ::driver::df_exchange_memory_budget ()
	Decide SCF acceleration (density fitting / COSX) for a calculation.
std::size_t	occ::driver::df_exchange_intermediate_bytes (std::size_t nocc, std::size_t nbf, std::size_t ndf)
	Bytes DF-K would need for its half-transformed intermediate.
AccelerationPlan	occ::driver::plan_acceleration (io::RIPolicy policy, const std::string &orbital_basis_name, std::size_t nbf, double exact_exchange, const std::string &user_df_basis, bool user_cosx, std::size_t df_exchange_bytes=0)
template<typename Proc >
void	occ::driver::apply_acceleration (Proc &proc, std::size_t nbf, const io::OccInput &config, bool allow_cosx=true)
	Apply the active acceleration policy (DF / COSX) to an SCF procedure.