MADNESS
0.10.1
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the TDHF parameter class More...
#include <TDHF.h>
Public Member Functions | |
TDHFParameters () | |
TDHFParameters (const TDHFParameters &other)=default | |
TDHFParameters (World &world, const commandlineparser &parser) | |
todo: read_from_file compatible with dist. memory computation More... | |
double | damping_width () const |
double | dconv () const |
bool | debug () const |
bool | do_oep () const |
double | econv () const |
std::vector< size_t > | excitations () const |
std::vector< std::string > | exops () const |
long | freeze () const |
CCConvolutionOperator< double, 3 >::Parameters | get_ccc_parameters (const double lo) const |
make parameters for convolution operator More... | |
double | guess_cm () const |
double | guess_dconv () const |
bool | guess_diag () const |
double | guess_econv () const |
std::string | guess_excitation_operators () const |
std::size_t | guess_excitations () const |
std::size_t | guess_maxiter () const |
void | initialize_all () |
std::string | irrep () const |
std::size_t | iterating_excitations () const |
std::size_t | kain_subspace () const |
std::size_t | maxiter () const |
std::size_t | nexcitations () const |
bool | no_compute () const |
bool | plot () const |
int | print_level () const |
std::string | response_kernel () const |
std::string | restart () const |
void | set_derived_values (const std::shared_ptr< SCF > &scf) |
auto assigns all parameters which where not explicitly given and which depend on other parameters of the reference calculation More... | |
bool | store_potential () const |
double | thresh () const |
bool | triplet () const |
Public Member Functions inherited from madness::QCCalculationParametersBase | |
bool | file_exists (World &world, std::string filename) const |
void | from_json (const json &j) |
template<typename T > | |
T | get (const std::string key) const |
ParameterContainerT | get_all_parameters () const |
QCParameter & | get_parameter (const std::string key) |
hashT | hash () const |
bool | is_user_defined (std::string key) const |
bool | operator== (const QCCalculationParametersBase &other) const |
bool | parameter_exists (const std::string &key) const |
void | print (const std::string header="", const std::string footer="") const |
print all parameters More... | |
std::string | print_to_string (bool non_defaults_only=false) const |
virtual void | read_internal (World &world, std::string &filecontents, std::string tag) |
read the stream, starting from tag More... | |
template<typename Archive > | |
void | serialize (Archive &ar) |
template<typename T > | |
void | set_derived_value (const std::string &key, const T &value) |
template<typename T > | |
void | set_user_defined_value (const std::string &key, const T &value) |
json | to_json () const |
void | to_json (json &j) const |
Additional Inherited Members | |
Static Public Member Functions inherited from madness::QCCalculationParametersBase | |
static std::string | add_quotes (const std::string arg) |
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static bool | check_type (const std::string key, const QCParameter ¶meter) |
template<typename T > | |
static bool | check_type_silent (const QCParameter ¶meter) |
template<typename T > | |
static std::enable_if<!std::is_same< T, bool >::value, T >::type | fromstring (const std::string &arg) |
template<typename T > | |
static std::enable_if< std::is_same< T, bool >::value, T >::type | fromstring (const std::string &arg) |
template<typename T > | |
static std::enable_if< std::is_floating_point< T >::value, void >::type | overwrite_if_inf (std::string &str, const T &arg) |
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static std::enable_if<!std::is_floating_point< T >::value, void >::type | overwrite_if_inf (std::string &str, const T &arg) |
template<typename T > | |
static std::enable_if< std::is_same< T, std::string >::value, T >::type | read_quotes (std::stringstream &ssvalue) |
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static std::enable_if<!std::is_same< T, std::string >::value, T >::type | read_quotes (std::stringstream &ssvalue) |
static std::string | tostring (const bool &arg) |
template<typename T > | |
static std::string | tostring (const T &arg) |
static std::string | trim_blanks (const std::string arg) |
static std::string | trim_quotes (const std::string arg) |
Protected Types inherited from madness::QCCalculationParametersBase | |
typedef std::map< std::string, QCParameter > | ParameterContainerT |
Protected Member Functions inherited from madness::QCCalculationParametersBase | |
QCCalculationParametersBase () | |
ctor for testing More... | |
QCCalculationParametersBase (const QCCalculationParametersBase &other) | |
copy ctor More... | |
virtual | ~QCCalculationParametersBase () |
destructor More... | |
const QCParameter & | get_parameter (const std::string key) const |
template<typename T > | |
void | initialize (const std::string &key, const T &value, const std::string comment="", const std::vector< T > allowed_values={}) |
virtual void | read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag) |
template<typename T > | |
bool | try_setting_user_defined_value (const std::string &key, const std::string &val) |
Protected Attributes inherited from madness::QCCalculationParametersBase | |
bool | ignore_unknown_keys =true |
bool | ignore_unknown_keys_silently =false |
ParameterContainerT | parameters |
bool | print_debug =false |
bool | throw_if_datagroup_not_found =true |
the TDHF parameter class
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References initialize_all().
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todo: read_from_file compatible with dist. memory computation
References initialize_all(), madness::QCCalculationParametersBase::read_input_and_commandline_options(), and madness::TDHF::world.
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Referenced by madness::TDHF::iterate_cis_final_vectors(), set_derived_values(), and madness::TDHF::solve_cis().
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Referenced by madness::TDHF::apply_G(), madness::TDHF::canonicalize(), madness::TDHF::get_tda_potential(), madness::TDHF::initialize(), madness::TDHF::make_bra(), madness::TDHF::make_cis_matrix(), madness::TDHF::make_guess_from_initial_diagonalization(), madness::TDHF::make_overlap_matrix(), madness::TDHF::make_perturbed_fock_matrix(), madness::TDHF::make_potentials(), madness::TDHF::make_virtuals(), and madness::TDHF::orthonormalize().
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Referenced by madness::TDHF::iterate_cis_final_vectors(), set_derived_values(), and madness::TDHF::solve_cis().
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Referenced by madness::TDHF::solve_cis().
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Referenced by madness::TDHF::apply_excitation_operators().
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Referenced by madness::TDHF::analyze(), madness::TDHF::apply_G(), madness::TDHF::get_active_mo_bra(), madness::TDHF::get_active_mo_ket(), get_ccc_parameters(), madness::TDHF::iterate_vectors(), madness::TDHF::make_cis_matrix(), madness::TDHF::make_guess_from_initial_diagonalization(), madness::TDHF::make_perturbed_fock_matrix(), madness::TDHF::prepare_calculation(), madness::TDHF::print_frozen_orbitals(), madness::TDHF::symmetrize(), and madness::TDHF::transform().
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make parameters for convolution operator
References madness::CCConvolutionOperator< T, NDIM >::Parameters::freeze, freeze(), madness::CCConvolutionOperator< T, NDIM >::Parameters::gamma, lo, madness::CCConvolutionOperator< T, NDIM >::Parameters::lo, thresh(), and madness::CCConvolutionOperator< T, NDIM >::Parameters::thresh_op.
Referenced by madness::TDHF::initialize().
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Referenced by madness::TDHF::make_virtuals().
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Referenced by madness::TDHF::iterate_cis_guess_vectors().
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Referenced by madness::TDHF::make_cis_matrix().
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Referenced by madness::TDHF::iterate_cis_guess_vectors().
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Referenced by madness::TDHF::apply_excitation_operators(), and madness::TDHF::make_virtuals().
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Referenced by madness::TDHF::initialize(), and madness::TDHF::iterate_cis_guess_vectors().
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add center of mass functions determined by the homo-energy will add s,px,py,pz functions in the center of mass with exponent: -(e_homo/c) and c=guess_cm is the value of this parameter
use the diagonal approximation for the guess (only e_a -e_i terms in CIS matrix) much faster
determine active orbitals in guess (for all inactive orbitals only the diagonal e_a-e_i term is computed in the guess guess_active_orbitals=0 is the same as guess_diag
Vector of strings which contains the polynomial excitation operators For this to be used the tda_guess key has to be "custom" The strings are given in a format like: "c c1 x x1 y y1 z z1, c c2 x x2 y y2 z z2, ..." which will be interpreted as: c1*x^x1*y^y1*z^z1 + c2*x^x2*y^y2*z^z2 + ....
Referenced by TDHFParameters().
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Referenced by set_derived_values(), and madness::TDHF::solve_cis().
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Referenced by madness::TDHF::iterate_cis_final_vectors(), and madness::TDHF::iterate_vectors().
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Referenced by madness::TDHF::iterate_cis_final_vectors().
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Referenced by madness::TDHF::iterate_vectors(), set_derived_values(), and madness::TDHF::solve_cis().
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References restart().
Referenced by madness::TDHF::prepare_calculation().
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Referenced by madness::TDHF::get_tda_potential(), madness::TDHF::iterate_vectors(), and madness::TDHF::plot().
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Referenced by madness::TDHF::print_frozen_orbitals(), and madness::TDHF::solve_cis().
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Referenced by madness::TDHF::get_tda_potential().
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Referenced by no_compute(), and madness::TDHF::solve_cis().
void madness::TDHF::TDHFParameters::set_derived_values | ( | const std::shared_ptr< SCF > & | scf | ) |
auto assigns all parameters which where not explicitly given and which depend on other parameters of the reference calculation
References dconv(), do_oep(), econv(), iterating_excitations(), nexcitations(), and madness::QCCalculationParametersBase::set_derived_value().
Referenced by madness::TDHF::TDHF().
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Referenced by madness::TDHF::iterate_vectors().
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Referenced by madness::TDHF::get_tda_potential().