MADNESS
0.10.1
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little helper structure which manages the stored singles potentials More...
#include <CCStructures.h>
Public Member Functions | |
CCIntermediatePotentials ()=default | |
CCIntermediatePotentials (const CCIntermediatePotentials &other)=default | |
CCIntermediatePotentials (const CCParameters &p) | |
void | clear_all () |
deltes all stored potentials More... | |
void | clear_response () |
clears only potentials of the response More... | |
void | cloud_load (World &world, const Cloud &cloud, Recordlist< Cloud::keyT > &recordlist) |
Recordlist< Cloud::keyT > | cloud_store (World &world, Cloud &cloud) const |
void | insert (const vector_real_function_3d &potential, const CC_vecfunction &f, const PotentialType &type) |
insert potential More... | |
vector_real_function_3d | operator() (const CC_vecfunction &f, const PotentialType &type) const |
fetches the correct stored potential or throws an exception More... | |
Function< double, 3 > | operator() (const CCFunction< double, 3 > &f, const PotentialType &type) const |
fetch the potential for a single function More... | |
CCIntermediatePotentials & | operator= (const CCIntermediatePotentials &other)=default |
Public Attributes | |
CCParameters | parameters |
Private Member Functions | |
void | output (const std::string &msg) const |
structured output More... | |
Private Attributes | |
vector_real_function_3d | current_s2b_potential_ex_ |
s2b_potential for the pure 6D-part of the excited-state (expensive and constant during singles iterations) More... | |
vector_real_function_3d | current_s2b_potential_gs_ |
s2b_potential for the pure 6D-part of the ground-state (expensive and constant during singles iterations) More... | |
vector_real_function_3d | current_s2c_potential_ex_ |
s2c_potential for the pure 6D-part of the excited_state (expensive and constant during singles iterations) More... | |
vector_real_function_3d | current_s2c_potential_gs_ |
s2c_potential for the pure 6D-part of the ground-state (expensive and constant during singles iterations) More... | |
vector_real_function_3d | current_singles_potential_ex_ |
whole excited state singles potential without fock-residue More... | |
vector_real_function_3d | current_singles_potential_gs_ |
whole ground state singles potential without fock-residue More... | |
vector_real_function_3d | unprojected_cc2_projector_response_ |
Friends | |
hashT | hash_value (const CCIntermediatePotentials &ip) |
little helper structure which manages the stored singles potentials
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default |
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inline |
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default |
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inline |
deltes all stored potentials
References current_s2b_potential_ex_, current_s2b_potential_gs_, current_s2c_potential_ex_, current_s2c_potential_gs_, current_singles_potential_ex_, and current_singles_potential_gs_.
Referenced by madness::CC2::iterate_cc2_singles().
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inline |
clears only potentials of the response
References current_s2b_potential_ex_, current_s2c_potential_ex_, and current_singles_potential_ex_.
Referenced by madness::CC2::iterate_adc2_singles(), madness::CC2::iterate_ccs_singles(), and madness::CC2::iterate_lrcc2_singles().
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inline |
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inline |
void madness::CCIntermediatePotentials::insert | ( | const vector_real_function_3d & | potential, |
const CC_vecfunction & | f, | ||
const PotentialType & | type | ||
) |
insert potential
References madness::assign_name(), current_s2b_potential_ex_, current_s2b_potential_gs_, current_s2c_potential_ex_, current_s2c_potential_gs_, current_singles_potential_ex_, current_singles_potential_gs_, madness::CCParameters::debug(), madness::f, MADNESS_ASSERT, madness::MIXED, output(), parameters, madness::PARTICLE, madness::POT_s2b_, madness::POT_s2c_, madness::POT_singles_, potential(), madness::print_size(), madness::RESPONSE, and madness::type().
madness::vector_real_function_3d madness::CCIntermediatePotentials::operator() | ( | const CC_vecfunction & | f, |
const PotentialType & | type | ||
) | const |
fetches the correct stored potential or throws an exception
References madness::assign_name(), current_s2b_potential_ex_, current_s2b_potential_gs_, current_s2c_potential_ex_, current_s2c_potential_gs_, current_singles_potential_ex_, current_singles_potential_gs_, madness::CCParameters::debug(), madness::f, madness::HOLE, MADNESS_EXCEPTION, madness::MIXED, output(), parameters, madness::PARTICLE, madness::POT_s2b_, madness::POT_s2c_, madness::POT_singles_, madness::print_size(), madness::RESPONSE, and madness::type().
madness::real_function_3d madness::CCIntermediatePotentials::operator() | ( | const CCFunction< double, 3 > & | f, |
const PotentialType & | type | ||
) | const |
fetch the potential for a single function
References madness::assign_name(), current_s2b_potential_ex_, current_s2b_potential_gs_, current_s2c_potential_ex_, current_s2c_potential_gs_, current_singles_potential_ex_, current_singles_potential_gs_, errmsg(), madness::f, madness::CCParameters::freeze(), madness::HOLE, MADNESS_CHECK_THROW, MADNESS_EXCEPTION, madness::MIXED, output(), parameters, madness::PARTICLE, madness::POT_s2b_, madness::POT_s2c_, madness::POT_singles_, madness::RESPONSE, and madness::type().
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default |
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inlineprivate |
structured output
References madness::CCParameters::debug(), and parameters.
Referenced by insert(), and operator()().
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friend |
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private |
s2b_potential for the pure 6D-part of the excited-state (expensive and constant during singles iterations)
Referenced by clear_all(), clear_response(), cloud_load(), cloud_store(), insert(), and operator()().
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private |
s2b_potential for the pure 6D-part of the ground-state (expensive and constant during singles iterations)
Referenced by clear_all(), cloud_load(), cloud_store(), insert(), and operator()().
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private |
s2c_potential for the pure 6D-part of the excited_state (expensive and constant during singles iterations)
Referenced by clear_all(), clear_response(), cloud_load(), cloud_store(), insert(), and operator()().
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private |
s2c_potential for the pure 6D-part of the ground-state (expensive and constant during singles iterations)
Referenced by clear_all(), cloud_load(), cloud_store(), insert(), and operator()().
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private |
whole excited state singles potential without fock-residue
Referenced by clear_all(), clear_response(), cloud_load(), cloud_store(), insert(), and operator()().
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private |
whole ground state singles potential without fock-residue
Referenced by clear_all(), cloud_load(), cloud_store(), insert(), and operator()().
CCParameters madness::CCIntermediatePotentials::parameters |
Referenced by cloud_load(), cloud_store(), insert(), operator()(), and output().
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private |
unprojected S3c + S5c + S2b + S2c potential of CC2 singles for the projector response of the CC2 singles potential
Referenced by cloud_load(), and cloud_store().