Wrapper that maximally isolates JDFTx internals from the python interface. More...

#include <JDFTxWrapper.h>

Public Member Functions
	JDFTxWrapper (std::vector< std::pair< string, string >> inputs, bool variableCell, setCavity_t setCavity[2])

void	minimize ()

void	move (NDarray delta_positions, NDarray delta_R)

void	dumpEnd () const

double	getEnergy () const

NDarray	getForces () const

NDarray	getStress () const

void	setPcmParams (string params)

Static Public Member Functions
static std::vector< string >	getCommands ()

static string	getCommandDoc (string name)

Detailed Description

Wrapper that maximally isolates JDFTx internals from the python interface.

The documentation for this class was generated from the following file:

Public Member Functions