Container class that contains, well, everything. More...
#include <Everything.h>
Public Member Functions | |
void | setup () |
Vibrational mode calculator. More... | |
void | updateSupercell (bool force=false) |
(re-)initialize coulombParams.supercell if necessary (or if forced) | |
Public Attributes | |
Control | cntrl |
control variables | |
Dump | dump |
output options | |
GridInfo | gInfo |
main grid descriptor | |
std::shared_ptr< GridInfo > | gInfoWfns |
tighter grid sufficient for wavefunction operations | |
std::vector< Basis > | basis |
wavefunction basis for all k points | |
IonInfo | iInfo |
ionic system | |
Symmetries | symm |
symmetries | |
Symmetries | symmUnperturbed |
symmetries of unperturbed system in vibration calculations (symm is set to mode=SymmNone in these calculations) | |
ExCorr | exCorr |
Exchange and correlation functional. | |
std::vector< std::shared_ptr< ExCorr > > | exCorrDiff |
Other exchange and correlation functionals for comparison. | |
std::shared_ptr< class ExactExchange > | exx |
Exact exchange. | |
ElecInfo | eInfo |
Auxiliary electronic information. | |
ElecVars | eVars |
Electroic variables. | |
Energies | ener |
Energy components. | |
PerturbationInfo | pertInfo |
Variational perturbation theory variables and parameters. | |
MinimizeParams | elecMinParams |
electronic minimization parameters | |
MinimizeParams | ionicMinParams |
ionic minimization parameters | |
MinimizeParams | fluidMinParams |
fluid minimization parameters | |
MinimizeParams | latticeMinParams |
lattice minimization parameters | |
MinimizeParams | inverseKSminParams |
Inverse Kohn-sham minimization parameters. | |
IonicDynamicsParams | ionicDynParams |
Molecular dynamics parameters. | |
SCFparams | scfParams |
Self-consistent field mixing parameters. | |
CoulombParams | coulombParams |
Coulomb truncation parameters. | |
std::shared_ptr< Coulomb > | coulomb |
Coulomb interaction (optionally truncated) | |
std::shared_ptr< Coulomb > | coulombWfns |
Coulomb interaction (optionally truncated) on wave-function grid. | |
std::shared_ptr< VanDerWaals > | vanDerWaals |
std::shared_ptr< VanDerWaalsD2 > | vanDerWaalsFluid |
vdw correction calculator for electronic system More... | |
std::shared_ptr< class Vibrations > | vibrations |
Container class that contains, well, everything.
void Everything::setup | ( | ) |
Vibrational mode calculator.
Call the setup/initialize routines of all the above in the necessray order
std::shared_ptr<VanDerWaalsD2> Everything::vanDerWaalsFluid |
vdw correction calculator for electronic system
vdW correction calculation for fluid coupling / solvation