ac_data() const | madness::CalculationParameters | inline |
add_quotes(const std::string arg) | madness::QCCalculationParametersBase | inlinestatic |
algopt() const | madness::CalculationParameters | inline |
aobasis() const | madness::CalculationParameters | inline |
CalculationParameters(const CalculationParameters &other)=default | madness::CalculationParameters | |
CalculationParameters(World &world, const commandlineparser &parser) | madness::CalculationParameters | inline |
CalculationParameters() | madness::CalculationParameters | inline |
charge() const | madness::CalculationParameters | inline |
check_type(const std::string key, const QCParameter ¶meter) | madness::QCCalculationParametersBase | inlinestatic |
check_type_silent(const QCParameter ¶meter) | madness::QCCalculationParametersBase | inlinestatic |
converge_bsh_residual() const | madness::CalculationParameters | inline |
converge_density() const | madness::CalculationParameters | inline |
converge_each_energy() const | madness::CalculationParameters | inline |
converge_total_energy() const | madness::CalculationParameters | inline |
dconv() const | madness::CalculationParameters | inline |
deriv() const | madness::CalculationParameters | inline |
derivatives() const | madness::CalculationParameters | inline |
dft_deriv() const | madness::CalculationParameters | inline |
dipole() const | madness::CalculationParameters | inline |
do_localize() const | madness::CalculationParameters | inline |
do_symmetry() const | madness::CalculationParameters | inline |
econv() const | madness::CalculationParameters | inline |
file_exists(World &world, std::string filename) const | madness::QCCalculationParametersBase | |
from_json(const json &j) | madness::QCCalculationParametersBase | inline |
fromstring(const std::string &arg) | madness::QCCalculationParametersBase | inlinestatic |
fromstring(const std::string &arg) | madness::QCCalculationParametersBase | inlinestatic |
get(const std::string key) const | madness::QCCalculationParametersBase | inline |
get_all_parameters() const | madness::QCCalculationParametersBase | inline |
get_parameter(const std::string key) const | madness::QCCalculationParametersBase | inlineprotected |
get_parameter(const std::string key) | madness::QCCalculationParametersBase | inline |
ginitial_hessian() const | madness::CalculationParameters | inline |
gmaxiter() const | madness::CalculationParameters | inline |
gopt() const | madness::CalculationParameters | inline |
gprec() const | madness::CalculationParameters | inline |
gtol() const | madness::CalculationParameters | inline |
gval() const | madness::CalculationParameters | inline |
hash() const | madness::QCCalculationParametersBase | inline |
have_beta() const | madness::CalculationParameters | inline |
hfexalg() const | madness::CalculationParameters | inline |
ignore_unknown_keys | madness::QCCalculationParametersBase | protected |
ignore_unknown_keys_silently | madness::QCCalculationParametersBase | protected |
initialize(const std::string &key, const T &value, const std::string comment="", const std::vector< T > allowed_values={}) | madness::QCCalculationParametersBase | inlineprotected |
is_user_defined(std::string key) const | madness::QCCalculationParametersBase | inline |
k() const | madness::CalculationParameters | inline |
L() const | madness::CalculationParameters | inline |
lo() const | madness::CalculationParameters | inline |
loadbalparts() const | madness::CalculationParameters | inline |
localize_method() const | madness::CalculationParameters | inline |
localize_pm() const | madness::CalculationParameters | inline |
maxiter() const | madness::CalculationParameters | inline |
maxrotn() const | madness::CalculationParameters | inline |
maxsub() const | madness::CalculationParameters | inline |
nalpha() const | madness::CalculationParameters | inline |
nbeta() const | madness::CalculationParameters | inline |
nmo_alpha() const | madness::CalculationParameters | inline |
nmo_beta() const | madness::CalculationParameters | inline |
no_compute() const | madness::CalculationParameters | inline |
nopen() const | madness::CalculationParameters | inline |
nv_factor() const | madness::CalculationParameters | inline |
nvalpha() const | madness::CalculationParameters | inline |
nvbeta() const | madness::CalculationParameters | inline |
nwfile() const | madness::CalculationParameters | inline |
operator==(const QCCalculationParametersBase &other) const | madness::QCCalculationParametersBase | inline |
orbitalshift() const | madness::CalculationParameters | inline |
overwrite_if_inf(std::string &str, const T &arg) | madness::QCCalculationParametersBase | inlinestatic |
overwrite_if_inf(std::string &str, const T &arg) | madness::QCCalculationParametersBase | inlinestatic |
parameter_exists(const std::string &key) const | madness::QCCalculationParametersBase | inline |
ParameterContainerT typedef | madness::QCCalculationParametersBase | protected |
parameters | madness::QCCalculationParametersBase | protected |
pcm_data() const | madness::CalculationParameters | inline |
plot_cell() const | madness::CalculationParameters | inline |
pointgroup() const | madness::CalculationParameters | inline |
prefix() const | madness::CalculationParameters | inline |
print(const std::string header="", const std::string footer="") const | madness::QCCalculationParametersBase | |
print_debug | madness::QCCalculationParametersBase | protected |
print_level() const | madness::CalculationParameters | inline |
print_to_string(bool non_defaults_only=false) const | madness::QCCalculationParametersBase | |
protocol() const | madness::CalculationParameters | inline |
QCCalculationParametersBase() | madness::QCCalculationParametersBase | inlineprotected |
QCCalculationParametersBase(const QCCalculationParametersBase &other) | madness::QCCalculationParametersBase | inlineprotected |
read_commandline_options(World &world, const commandlineparser &parser, const std::string tag) | madness::QCCalculationParametersBase | private |
read_input(World &world, const std::string filename, const std::string tag) | madness::QCCalculationParametersBase | private |
read_input_and_commandline_options(World &world, const commandlineparser &parser, const std::string tag) | madness::CalculationParameters | inlinevirtual |
read_internal(World &world, std::string &filecontents, std::string tag) | madness::QCCalculationParametersBase | virtual |
read_quotes(std::stringstream &ssvalue) | madness::QCCalculationParametersBase | inlinestatic |
read_quotes(std::stringstream &ssvalue) | madness::QCCalculationParametersBase | inlinestatic |
restart() const | madness::CalculationParameters | inline |
restart_cphf() const | madness::CalculationParameters | inline |
restartao() const | madness::CalculationParameters | inline |
save() const | madness::CalculationParameters | inline |
serialize(Archive &ar) | madness::QCCalculationParametersBase | inline |
set_derived_value(const std::string &key, const T &value) | madness::QCCalculationParametersBase | inline |
set_derived_values(const Molecule &molecule, const AtomicBasisSet &aobasis, const commandlineparser &parser) | madness::CalculationParameters | inline |
set_user_defined_value(const std::string &key, const T &value) | madness::QCCalculationParametersBase | inline |
spin_restricted() const | madness::CalculationParameters | inline |
throw_if_datagroup_not_found | madness::QCCalculationParametersBase | protected |
to_json() const | madness::QCCalculationParametersBase | inline |
to_json(json &j) const | madness::QCCalculationParametersBase | inline |
tostring(const bool &arg) | madness::QCCalculationParametersBase | inlinestatic |
tostring(const T &arg) | madness::QCCalculationParametersBase | inlinestatic |
trim_blanks(const std::string arg) | madness::QCCalculationParametersBase | inlinestatic |
trim_quotes(const std::string arg) | madness::QCCalculationParametersBase | inlinestatic |
try_setting_user_defined_value(const std::string &key, const std::string &val) | madness::QCCalculationParametersBase | inlineprotected |
vnucextra() const | madness::CalculationParameters | inline |
xc() const | madness::CalculationParameters | inline |
~QCCalculationParametersBase() | madness::QCCalculationParametersBase | inlineprotectedvirtual |