/*! \page PropertiesDoc Expectation values other than energy Keywords: AVERAGE, DENSITY and NONLOCAL_DENSITY \section description Description Three groups of operators are currently implemented.
To evaluate an operator within a given method (VMC, DMC or RMC), include the following line into that method's input section
<keyword> { <operator> <options of the selected operator> }
For simultaneous evaluation of several operators just repeat the above section for each operator to be evaluated.
\section options Options Keyword: AVERAGEOperator | Description |
---|---|
DIPOLE | dipole moment |
SK | electronic \subpage Structure_factorDoc in periodic systems, useful for estimation of Coulomb finite-size errors |
GR | electronic pair correlation function |
MANYBODY_POL | electric polarization |
LM | \subpage Local_momentsDoc and local charges evaluated as integrals of the electron density inside muffin-tin spheres |
OBDM | \subpage OBDMDoc one-body density matrix in homogeneous and isotropic systems |
TBDM | projected \subpage TBDMDoc two-body density matrix in homogeneous and isotropic systems, useful for detection of BCS-like condensates |
TBDM_BASIS | \subpage TBDM_BASISDoc |
EKT | \subpage EKTDoc Extended Koopmans Theorem |
REGION_FLUCTUATION | \subpage REGION_FLUCTUATIONDoc |
Operator | Description |
---|---|
DENSITY | \subpage One_particle_densityDoc evaluated on a 3D mesh |
No operator is currently evaluated using this framework.
\section related Related \subpage Local_density_accumulatorDoc */