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JDFTx
1.5.0
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JDFTx
1.5.0
|
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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. | |
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std::vector< std::shared_ptr < ExCorr > > | exCorrDiff |
| Other exchange and correlation functionals for comparison. | |
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std::shared_ptr< class ExactExchange > | exx |
| Exact exchange. | |
| ElecInfo | eInfo |
| Auxiliary electronic information. | |
| ElecVars | eVars |
| Electroic variables. | |
| Energies | ener |
| Energy components. | |
| 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. | |
| IonDynamicsParams | ionDynamicsParams |
| 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< VanDerWaals > | vanDerWaals |
| std::shared_ptr< class Vibrations > | vibrations |
| Pair potential for vdw correction. | |
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