PSCF v1.2
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SimState stores the state used by an fts simulation. More...
#include <SimState.h>
Public Member Functions | |
SimState () | |
Constructor. | |
~SimState () | |
Destructor. | |
void | allocate (int nMonomer, IntVec< D > const &dimensions) |
Allocate memory for fields. | |
Public Attributes | |
DArray< RField< D > > | w |
Chemical potential fields, r-grid format, indexed by monomer. | |
DArray< RField< D > > | wc |
Chemical potential fields, r-grid format, indexed by eigenvector. | |
DArray< RField< D > > | cc |
Eigenvector components of c fields on a real space grid. | |
DArray< RField< D > > | dc |
Components of functional derivatives of the Hamiltonian fields on a real space grid. | |
double | hamiltonian |
Monte-Carlo Hamiltonian value. | |
double | idealHamiltonian |
Monte-Carlo ideal gas contribution to Hamiltonian value. | |
double | fieldHamiltonian |
Monte-Carlo field part contribution to Hamiltonian value. | |
double | perturbationHamiltonian |
Perturbation to Hamiltonian value (if any). | |
bool | needsCc |
If cc fields needs to be saved. | |
bool | needsDc |
If dc fields needs to be saved. | |
bool | needsHamiltonian |
If hamiltonian needs to be saved. | |
bool | hasData |
Is this struct being used to store data? | |
bool | isAllocated |
Has memory be allocated for the w field? | |
SimState stores the state used by an fts simulation.
Definition at line 27 of file rpg/fts/simulator/SimState.h.
Pscf::Rpg::SimState< D >::SimState | ( | ) |
Constructor.
Definition at line 23 of file rpg/fts/simulator/SimState.tpp.
Pscf::Rpg::SimState< D >::~SimState | ( | ) |
Destructor.
Definition at line 40 of file rpg/fts/simulator/SimState.tpp.
void Pscf::Rpg::SimState< D >::allocate | ( | int | nMonomer, |
IntVec< D > const & | dimensions ) |
Allocate memory for fields.
nMonomer | number of monomer types |
dimensions | dimensions of discretization grid |
Definition at line 47 of file rpg/fts/simulator/SimState.tpp.
DArray< RField<D> > Pscf::Rpg::SimState< D >::w |
Chemical potential fields, r-grid format, indexed by monomer.
Definition at line 52 of file rpg/fts/simulator/SimState.h.
DArray< RField<D> > Pscf::Rpg::SimState< D >::wc |
Chemical potential fields, r-grid format, indexed by eigenvector.
Each field is a component projected on pointwise onto a eigenvector of the projected chi matrix, with indices that correspond to eigenvector indices.
Definition at line 61 of file rpg/fts/simulator/SimState.h.
DArray< RField<D> > Pscf::Rpg::SimState< D >::cc |
Eigenvector components of c fields on a real space grid.
Each field component corresponds to a point-wise projection of c onto an eigenvector of the projected chi matrix.
Definition at line 69 of file rpg/fts/simulator/SimState.h.
DArray< RField<D> > Pscf::Rpg::SimState< D >::dc |
Components of functional derivatives of the Hamiltonian fields on a real space grid.
Each field component is the functional derivative of H[W] with respect to one eigenvector w-field component.
Definition at line 78 of file rpg/fts/simulator/SimState.h.
double Pscf::Rpg::SimState< D >::hamiltonian |
Monte-Carlo Hamiltonian value.
Definition at line 81 of file rpg/fts/simulator/SimState.h.
double Pscf::Rpg::SimState< D >::idealHamiltonian |
Monte-Carlo ideal gas contribution to Hamiltonian value.
Definition at line 84 of file rpg/fts/simulator/SimState.h.
double Pscf::Rpg::SimState< D >::fieldHamiltonian |
Monte-Carlo field part contribution to Hamiltonian value.
Definition at line 87 of file rpg/fts/simulator/SimState.h.
double Pscf::Rpg::SimState< D >::perturbationHamiltonian |
Perturbation to Hamiltonian value (if any).
Definition at line 90 of file rpg/fts/simulator/SimState.h.
bool Pscf::Rpg::SimState< D >::needsCc |
If cc fields needs to be saved.
Definition at line 93 of file rpg/fts/simulator/SimState.h.
bool Pscf::Rpg::SimState< D >::needsDc |
If dc fields needs to be saved.
Definition at line 96 of file rpg/fts/simulator/SimState.h.
bool Pscf::Rpg::SimState< D >::needsHamiltonian |
If hamiltonian needs to be saved.
Definition at line 99 of file rpg/fts/simulator/SimState.h.
bool Pscf::Rpg::SimState< D >::hasData |
Is this struct being used to store data?
Definition at line 102 of file rpg/fts/simulator/SimState.h.
bool Pscf::Rpg::SimState< D >::isAllocated |
Has memory be allocated for the w field?
Definition at line 105 of file rpg/fts/simulator/SimState.h.