#include <occ_embed.h>

Public Attributes
std::string	cif_filename

std::string	method_name = "hf"

std::string	basis_name = "3-21g"

bool	basis_spherical = true

std::string	charge_scheme = "mulliken"

bool	use_wolf_sum = true

bool	atomic_mode = false

std::vector< int >	net_charges

std::vector< int >	multiplicities

double	wolf_alpha = 0.2

double	wolf_cutoff = 16.0

double	pair_energy_radius = 3.8

int	max_embed_cycles = 10

double	charge_convergence = 1e-4

double	energy_convergence = 1e-6

std::string	output_prefix = "embed"

Member Data Documentation

◆ atomic_mode

bool occ::main::EmbedConfig::atomic_mode = false

◆ basis_name

std::string occ::main::EmbedConfig::basis_name = "3-21g"

◆ basis_spherical

bool occ::main::EmbedConfig::basis_spherical = true

◆ charge_convergence

double occ::main::EmbedConfig::charge_convergence = 1e-4

◆ charge_scheme

std::string occ::main::EmbedConfig::charge_scheme = "mulliken"

◆ cif_filename

std::string occ::main::EmbedConfig::cif_filename

◆ energy_convergence

double occ::main::EmbedConfig::energy_convergence = 1e-6

◆ max_embed_cycles

int occ::main::EmbedConfig::max_embed_cycles = 10

◆ method_name

std::string occ::main::EmbedConfig::method_name = "hf"

◆ multiplicities

std::vector<int> occ::main::EmbedConfig::multiplicities

◆ net_charges

std::vector<int> occ::main::EmbedConfig::net_charges

◆ output_prefix

std::string occ::main::EmbedConfig::output_prefix = "embed"

◆ pair_energy_radius

double occ::main::EmbedConfig::pair_energy_radius = 3.8

◆ use_wolf_sum

bool occ::main::EmbedConfig::use_wolf_sum = true

◆ wolf_alpha

double occ::main::EmbedConfig::wolf_alpha = 0.2

◆ wolf_cutoff

double occ::main::EmbedConfig::wolf_cutoff = 16.0

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/main/occ_embed.h

Public Attributes