MADNESS
0.10.1
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enhanced POD for the pair functions More...
#include <mp2.h>
Public Member Functions | |
ElectronPair () | |
default ctor; initialize energies with a large number More... | |
ElectronPair (const int i, const int j) | |
ctor; initialize energies with a large number More... | |
void | info (World &world) const |
bool | load_pair (World &world) |
void | print_energy () const |
print the pair's energy More... | |
template<typename Archive > | |
void | serialize (Archive &ar) |
serialize this ElectronPair More... | |
void | store_pair (World &world) |
Static Public Member Functions | |
static double | uninitialized () |
Public Attributes | |
real_function_6d | constant_term |
the first order contribution to the MP1 wave function More... | |
bool | converged |
is the pair function converged More... | |
double | e_singlet |
the energy of the singlet pair ij More... | |
double | e_triplet |
the energy of the triplet pair ij More... | |
real_function_6d | function |
pair function for a specific pair w/o correlation factor part More... | |
int | i |
double | ij_gQf_ij |
<ij | g12 Q12 f12 | ij> More... | |
int | iteration |
current iteration for restart More... | |
int | j |
orbitals i and j More... | |
double | ji_gQf_ij |
<ji | g12 Q12 f12 | ij> More... | |
enhanced POD for the pair functions
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inline |
default ctor; initialize energies with a large number
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inline |
ctor; initialize energies with a large number
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inline |
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inline |
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inline |
print the pair's energy
References e_singlet, e_triplet, i, and j.
Referenced by madness::MP2::solve_residual_equations().
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inline |
serialize this ElectronPair
store the function only if it has been initialized load the function only if there is one don't serialize recomputable intermediates r12phi, Uphi, KffKphi
References constant_term, converged, e_singlet, e_triplet, ij_gQf_ij, madness::Function< T, NDIM >::is_initialized(), iteration, and ji_gQf_ij.
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inline |
References i, j, madness::name(), madness::World::rank(), and madness::stringify().
Referenced by madness::MP2::solve_residual_equations().
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inlinestatic |
real_function_6d madness::ElectronPair::constant_term |
the first order contribution to the MP1 wave function
Referenced by madness::MP2::compute_gQf_cc2interface(), madness::MP2::iterate(), load_pair(), serialize(), and madness::MP2::solve_residual_equations().
bool madness::ElectronPair::converged |
is the pair function converged
Referenced by load_pair(), serialize(), and madness::MP2::solve_residual_equations().
double madness::ElectronPair::e_singlet |
the energy of the singlet pair ij
Referenced by info(), print_energy(), and serialize().
double madness::ElectronPair::e_triplet |
the energy of the triplet pair ij
Referenced by info(), print_energy(), and serialize().
real_function_6d madness::ElectronPair::function |
pair function for a specific pair w/o correlation factor part
Referenced by madness::MP2::compute_gQf_cc2interface(), madness::MP2::increment(), madness::MP2::iterate(), and madness::MP2::solve_residual_equations().
int madness::ElectronPair::i |
double madness::ElectronPair::ij_gQf_ij |
<ij | g12 Q12 f12 | ij>
Referenced by info(), madness::MP2::iterate(), and serialize().
int madness::ElectronPair::iteration |
current iteration for restart
Referenced by madness::MP2::increment(), serialize(), and madness::MP2::solve_residual_equations().
int madness::ElectronPair::j |
orbitals i and j
Referenced by madness::MP2::compute_gQf(), madness::MP2::increment(), info(), load_pair(), madness::MP2::make_Uphi0(), print_energy(), madness::MP2::solve_residual_equations(), and store_pair().
double madness::ElectronPair::ji_gQf_ij |
<ji | g12 Q12 f12 | ij>
Referenced by info(), madness::MP2::iterate(), and serialize().