#include <molecularDynamicsClass.h>

Public Member Functions
	molecularDynamicsClass (const std::string parameter_file, const std::string restartFilesPath, const MPI_Comm &mpi_comm_parent, const bool restart, const int verbosity, const bool useDevice)
	molecularDynamicsClass constructor: copy data from dftparameters to the memebrs of molecularDynamicsClass

int	runMD ()
	runMD: Assign atom mass to charge. Create vectors for displacement, velocity, force. Create KE vector, TE vector, PE vector. Initialise velocities from Boltsmann distribution. Set Center of Mass velocities to be 0. Call the resepective ensemble based on input file

Public Attributes
const double	haPerBohrToeVPerAng = 27.211386245988 / 0.529177210903

const double	haToeV = 27.211386245988

const double	bohrToAng = 0.529177210903

const double	AngTobohr = 1.0 / bohrToAng

const double	kB = 8.617333262e-05

int	d_startingTimeStep

Private Member Functions
int	mdNVE (std::vector< double > &KineticEnergyVector, std::vector< double > &InternalEnergyVector, std::vector< double > &EntropicEnergyVector, std::vector< double > &TotalEnergyVector, std::vector< dealii::Tensor< 1, 3, double > > &displacements, std::vector< double > &velocity, std::vector< double > &force, const std::vector< double > &atomMass)
	mdNVE Performs a Ccanonical Ensemble MD calculation. The inital temperature is set by runMD(). Temperature is NOT_CONTROLLED. Controls the timeloop.

int	mdNVTnosehoverchainsThermostat (std::vector< double > &KineticEnergyVector, std::vector< double > &InternalEnergyVector, std::vector< double > &EntropicEnergyVector, std::vector< double > &TotalEnergyVector, std::vector< dealii::Tensor< 1, 3, double > > &displacements, std::vector< double > &velocity, std::vector< double > &force, const std::vector< double > &atomMass)
	mdNVTnosehoverchainsThermostat Performs a Canonical Ensemble MD calculation. The inital temperature is set by runMD(). Thermostat type is NOSE_HOVER_CHAINS. Controls the timeloop.

int	mdNVTrescaleThermostat (std::vector< double > &KineticEnergyVector, std::vector< double > &InternalEnergyVector, std::vector< double > &EntropicEnergyVector, std::vector< double > &TotalEnergyVector, std::vector< dealii::Tensor< 1, 3, double > > &displacements, std::vector< double > &velocity, std::vector< double > &force, const std::vector< double > &atomMass)
	mdNVTrescaleThermostat Performs a Constant Kinetic Energy Ensemble MD calculation. The inital temperature is set by runMD(). Thermostat type is RESCALE. Controls the timeloop. At timestep which is multiple of Thermostat time constatn, the veloctites are rescaled *such that the temperature is set to inital temperature .

int	mdNVTsvrThermostat (std::vector< double > &KineticEnergyVector, std::vector< double > &InternalEnergyVector, std::vector< double > &EntropicEnergyVector, std::vector< double > &TotalEnergyVector, std::vector< dealii::Tensor< 1, 3, double > > &displacements, std::vector< double > &velocity, std::vector< double > &force, const std::vector< double > &atomMass)
	mdNVTsvrThermostat Performs a Canonical Ensemble MD calculation. The inital temperature is set by runMD(). Thermostat type is SVR. Controls the timeloop.

double	RescaleVelocities (std::vector< double > &v, const std::vector< double > &M, double Temperature)
	RescaleVelocities controls the velocity at timestep t. The scaling of velocities depends on ratio of T at that timestep and inital Temperature.

void	NoseHoverChains (std::vector< double > &v, std::vector< double > &v_e, std::vector< double > &e, std::vector< double > Q, double KE, double Temperature)
	NoseHoverChains controls the velocity at timestep t. The temperature is contolled by 2 thermostats. Thermostat 1 contols the velocity of all Charges. Thermostat 2 controls thermostat 1. Employs Extended Lagrangian approach.

double	svr (std::vector< double > &v, double KE, double KEref)

double	velocityVerlet (std::vector< double > &v, std::vector< dealii::Tensor< 1, 3, double > > &r, const std::vector< double > &atomMass, std::vector< double > &forceOnAtoms)
	velocityVerlet

void	writeRestartFile (const std::vector< dealii::Tensor< 1, 3, double > > &disp, const std::vector< double > &velocity, const std::vector< double > &force, const std::vector< double > &KineticEnergyVector, const std::vector< double > &InternalEnergyVector, const std::vector< double > &TotalEnergyVector, int time)
	writeRestartFile: Writing files at each timestep to mdRestart

void	InitialiseFromRestartFile (std::vector< dealii::Tensor< 1, 3, double > > &disp, std::vector< double > &velocity, std::vector< double > &force, std::vector< double > &KE, std::vector< double > &IE, std::vector< double > &TE)
	InitialiseFromRestartFile : Initialise atomcordinates, velocity and force at restart.

void	writeRestartNHCfile (const std::vector< double > &v_e, const std::vector< double > &e, const std::vector< double > &Q, const int time)
	NoseHoverExtendedLagrangian Writes the NHC parameters at each timeStep.

void	InitialiseFromRestartNHCFile (std::vector< double > &v_e, std::vector< double > &e, std::vector< double > &Q)
	InitialiseFromRestartNHCFile: Reads the NHC parameters during restart.

void	writeTotalDisplacementFile (const std::vector< dealii::Tensor< 1, 3, double > > &r, int time)
	writeTotalDisplacementFile: Updates Displacement.chk and appends TotalDisplacement.chk

double	NoseHoverExtendedLagrangian (const std::vector< double > &thermovelocity, const std::vector< double > &thermoposition, const std::vector< double > &thermomass, double PE, double KE, double T)
	NoseHoverExtendedLagrangian: Computes the Nose-Hover Hamiltonian when using NHC thermostat.

int	checkRestart (std::string &coordinatesFile, std::string &domainVectorsFile, bool &scfRestart)
	checkRestart: Identifies the folder containing the restart file, sets the path of coordinates file and restursn the starting timestep *

void	DensityExtrapolation (int TimeStep)
	DensityExtrapolation Identifies the folder containing the restart file, sets the path of coordinates file and restursn the starting timestep *.

void	DensitySplitExtrapolation (int TimeStep)
	DensityExtrapolation calculates the t+dt density as a second order extrapolation of density from t, t-dt and t-2dt.

void	set ()
	set() initalises all the private datamembers of mdclass object from the parameters declared by user.

Private Attributes
std::unique_ptr< dftfeWrapper >	d_dftfeWrapper

dftBase *	d_dftPtr

const MPI_Comm	d_mpiCommParent

const unsigned int	d_this_mpi_process

dealii::ConditionalOStream	pcout

std::string	d_restartFilesPath

const int	d_verbosity

unsigned int	d_restartFlag

unsigned int	d_numberGlobalCharges

double	d_TimeStep

unsigned int	d_TimeIndex

unsigned int	d_numberofSteps

double	d_startingTemperature

int	d_ThermostatTimeConstant

std::string	d_ThermostatType

double	d_MDstartWallTime

double	d_MaxWallTime

std::vector< std::vector< double > >	d_atomFractionalunwrapped

std::vector< double >	d_domainLength

distributedCPUVec< double >	d_extrapDensity_tmin2

distributedCPUVec< double >	d_extrapDensity_tmin1

distributedCPUVec< double >	d_extrapDensity_t0

distributedCPUVec< double >	d_extrapDensity_tp1

Constructor & Destructor Documentation

◆ molecularDynamicsClass()

dftfe::molecularDynamicsClass::molecularDynamicsClass	(	const std::string	parameter_file,
		const std::string	restartFilesPath,
		const MPI_Comm &	mpi_comm_parent,
		const bool	restart,
		const int	verbosity,
		const bool	useDevice )

molecularDynamicsClass constructor: copy data from dftparameters to the memebrs of molecularDynamicsClass

Parameters

[in]	dftBase	*_dftBasePtr pointer to base class of dftClass
[in]	mpi_comm_parent	parent mpi communicator

Member Function Documentation

◆ checkRestart()

int dftfe::molecularDynamicsClass::checkRestart	(	std::string &	coordinatesFile,
		std::string &	domainVectorsFile,
		bool &	scfRestart )

private

checkRestart: Identifies the folder containing the restart file, sets the path of coordinates file and restursn the starting timestep *

Returns: StartingTimeStep the timestep to restart the MD from.

◆ DensityExtrapolation()

void dftfe::molecularDynamicsClass::DensityExtrapolation ( int TimeStep )

private

DensityExtrapolation Identifies the folder containing the restart file, sets the path of coordinates file and restursn the starting timestep *.

◆ DensitySplitExtrapolation()

void dftfe::molecularDynamicsClass::DensitySplitExtrapolation ( int TimeStep )

private

DensityExtrapolation calculates the t+dt density as a second order extrapolation of density from t, t-dt and t-2dt.

◆ InitialiseFromRestartFile()

void dftfe::molecularDynamicsClass::InitialiseFromRestartFile	(	std::vector< dealii::Tensor< 1, 3, double > > &	disp,
		std::vector< double > &	velocity,
		std::vector< double > &	force,
		std::vector< double > &	KE,
		std::vector< double > &	IE,
		std::vector< double > &	TE )

private

InitialiseFromRestartFile : Initialise atomcordinates, velocity and force at restart.

Parameters

[out]	disp	Displacements of previous timestep from restart
[out]	velocity	Velocity updated from restart
[out]	force	Force updated from dft->Solve
[out]	PE	Free energy of system at current Timestep
[out]	KE	Kinetic ENergy of nuclei at current Timestep
[out]	TE	temperature at current Timestep

◆ InitialiseFromRestartNHCFile()

void dftfe::molecularDynamicsClass::InitialiseFromRestartNHCFile	(	std::vector< double > &	v_e,
		std::vector< double > &	e,
		std::vector< double > &	Q )

private

InitialiseFromRestartNHCFile: Reads the NHC parameters during restart.

Parameters

[out]	thermovelocity	Velocity of each, updated at each TimeStep
[out]	thermoposition	Position of each thermostat , updated at each TimeStep
[out]	thermomass	Stores the mass of each thermostat.

◆ mdNVE()

int dftfe::molecularDynamicsClass::mdNVE	(	std::vector< double > &	KineticEnergyVector,
		std::vector< double > &	InternalEnergyVector,
		std::vector< double > &	EntropicEnergyVector,
		std::vector< double > &	TotalEnergyVector,
		std::vector< dealii::Tensor< 1, 3, double > > &	displacements,
		std::vector< double > &	velocity,
		std::vector< double > &	force,
		const std::vector< double > &	atomMass )

private

mdNVE Performs a Ccanonical Ensemble MD calculation. The inital temperature is set by runMD(). Temperature is NOT_CONTROLLED. Controls the timeloop.

Parameters

[in]	atomMass	Stores the mass of each Charge.
[out]	KineticEnergyVector	Stores KineticEnergy at each TimeStep
[out]	InternalEnergyVector	Stores InternalEnergy at each TimeStep
[out]	EntropicEnergyVector	Stores PotentialEnergy at each TimeStep
[out]	TotalEnergyVector	Stores TotalEnergy at each TimeStep
[out]	displacements	Stores the displacment of each Charge, updated at each TimeStep
[out]	velocity	Stores the velocity of each Charge, updated at each TimeStep
[out]	force	Stores the -ve of force on each charge, updated at each TimeStep

◆ mdNVTnosehoverchainsThermostat()

int dftfe::molecularDynamicsClass::mdNVTnosehoverchainsThermostat	(	std::vector< double > &	KineticEnergyVector,
		std::vector< double > &	InternalEnergyVector,
		std::vector< double > &	EntropicEnergyVector,
		std::vector< double > &	TotalEnergyVector,
		std::vector< dealii::Tensor< 1, 3, double > > &	displacements,
		std::vector< double > &	velocity,
		std::vector< double > &	force,
		const std::vector< double > &	atomMass )

private

mdNVTnosehoverchainsThermostat Performs a Canonical Ensemble MD calculation. The inital temperature is set by runMD(). Thermostat type is NOSE_HOVER_CHAINS. Controls the timeloop.

Parameters

[in]	atomMass	Stores the mass of each Charge.
[out]	KineticEnergyVector	Stores KineticEnergy at each TimeStep
[out]	InternalEnergyVector	Stores InternalEnergy at each TimeStep
[out]	EntropicEnergyVector	Stores PotentialEnergy at each TimeStep
[out]	TotalEnergyVector	Stores TotalEnergy at each TimeStep
[out]	displacements	Stores the displacment of each Charge, updated at each TimeStep
[out]	velocity	Stores the velocity of each Charge, updated at each TimeStep
[out]	force	Stores the -ve of force on each charge, updated at each TimeStep

◆ mdNVTrescaleThermostat()

int dftfe::molecularDynamicsClass::mdNVTrescaleThermostat	(	std::vector< double > &	KineticEnergyVector,
		std::vector< double > &	InternalEnergyVector,
		std::vector< double > &	EntropicEnergyVector,
		std::vector< double > &	TotalEnergyVector,
		std::vector< dealii::Tensor< 1, 3, double > > &	displacements,
		std::vector< double > &	velocity,
		std::vector< double > &	force,
		const std::vector< double > &	atomMass )

private

mdNVTrescaleThermostat Performs a Constant Kinetic Energy Ensemble MD calculation. The inital temperature is set by runMD(). Thermostat type is RESCALE. Controls the timeloop. At timestep which is multiple of Thermostat time constatn, the veloctites are rescaled *such that the temperature is set to inital temperature .

Parameters

[in]	atomMass	Stores the mass of each Charge.
[out]	KineticEnergyVector	Stores KineticEnergy at each TimeStep
[out]	InternalEnergyVector	Stores InternalEnergy at each TimeStep
[out]	EntropicEnergyVector	Stores PotentialEnergy at each TimeStep
[out]	TotalEnergyVector	Stores TotalEnergy at each TimeStep
[out]	displacements	Stores the displacment of each Charge, updated at each TimeStep
[out]	velocity	Stores the velocity of each Charge, updated at each TimeStep
[out]	force	Stores the -ve of force on each charge, updated at each TimeStep

◆ mdNVTsvrThermostat()

int dftfe::molecularDynamicsClass::mdNVTsvrThermostat	(	std::vector< double > &	KineticEnergyVector,
		std::vector< double > &	InternalEnergyVector,
		std::vector< double > &	EntropicEnergyVector,
		std::vector< double > &	TotalEnergyVector,
		std::vector< dealii::Tensor< 1, 3, double > > &	displacements,
		std::vector< double > &	velocity,
		std::vector< double > &	force,
		const std::vector< double > &	atomMass )

private

mdNVTsvrThermostat Performs a Canonical Ensemble MD calculation. The inital temperature is set by runMD(). Thermostat type is SVR. Controls the timeloop.

Parameters

[in]	massAtoms	Stores the mass of each Charge. *
[out]	KineticEnergyVector	Stores KineticEnergy at each TimeStep
[out]	InternalEnergyVector	Stores InternalEnergy at each TimeStep
[out]	EntropicEnergyVector	Stores PotentialEnergy at each TimeStep
[out]	TotalEnergyVector	Stores TotalEnergy at each TimeStep
[out]	displacements	Stores the displacment of each Charge, updated at each TimeStep
[out]	velocity	Stores the velocity of each Charge, updated at each TimeStep
[out]	force	Stores the -ve of force on each charge, updated at each TimeStep

◆ NoseHoverChains()

void dftfe::molecularDynamicsClass::NoseHoverChains	(	std::vector< double > &	v,
		std::vector< double > &	v_e,
		std::vector< double > &	e,
		std::vector< double >	Q,
		double	KE,
		double	Temperature )

private

NoseHoverChains controls the velocity at timestep t. The temperature is contolled by 2 thermostats. Thermostat 1 contols the velocity of all Charges. Thermostat 2 controls thermostat 1. Employs Extended Lagrangian approach.

Parameters

[in]	Q	stores mass of each Thermostat
[in]	Temperature	temperature of previous timestep
[out]	v	Stores the velocity of each Charge, updated at each TimeStep
[out]	v_e	Stores the thermostat velocity
[out]	e	Stores the position of each thermosat

◆ NoseHoverExtendedLagrangian()

double dftfe::molecularDynamicsClass::NoseHoverExtendedLagrangian	(	const std::vector< double > &	thermovelocity,
		const std::vector< double > &	thermoposition,
		const std::vector< double > &	thermomass,
		double	PE,
		double	KE,
		double	T )

private

NoseHoverExtendedLagrangian: Computes the Nose-Hover Hamiltonian when using NHC thermostat.

Parameters

[in]	thermovelocity	Velocity of each, updated at each TimeStep
[in]	thermoposition	Position of each thermostat , updated at each TimeStep
[in]	thermomass	Stores the mass of each thermostat.
[in]	PE	Free energy of system at current Timestep
[in]	KE	Kinetic ENergy of nuclei at current Timestep
[in]	Temperature	temperature at current Timestep

Returns: Hnose Nose Hamiltonian at each timestep

◆ RescaleVelocities()

double dftfe::molecularDynamicsClass::RescaleVelocities	(	std::vector< double > &	v,
		const std::vector< double > &	M,
		double	Temperature )

private

RescaleVelocities controls the velocity at timestep t. The scaling of velocities depends on ratio of T at that timestep and inital Temperature.

@param[in] M Stores the mass of each Charge.
@param[in] Temperature  temperature at current Timestep
@param[out] v Stores the velocity of each Charge, updated at each

Timestep

@param[return] KE Kinetic Energy at current timestp in eV

◆ runMD()

int dftfe::molecularDynamicsClass::runMD ( )

runMD: Assign atom mass to charge. Create vectors for displacement, velocity, force. Create KE vector, TE vector, PE vector. Initialise velocities from Boltsmann distribution. Set Center of Mass velocities to be 0. Call the resepective ensemble based on input file

◆ set()

void dftfe::molecularDynamicsClass::set ( )

private

set() initalises all the private datamembers of mdclass object from the parameters declared by user.

◆ svr()

double dftfe::molecularDynamicsClass::svr	(	std::vector< double > &	v,
		double	KE,
		double	KEref )

private

Parameters

[in]	KEref	Target value of Kinetic Enegy from Temperature
[out]	v	Stores the velocity of each Charge, updated at each TimeStep
[out]	KE	rescaled Kinetic Energy from svr thermostat

◆ velocityVerlet()

double dftfe::molecularDynamicsClass::velocityVerlet	(	std::vector< double > &	v,
		std::vector< dealii::Tensor< 1, 3, double > > &	r,
		const std::vector< double > &	atomMass,
		std::vector< double > &	forceOnAtoms )

private

velocityVerlet

Parameters

[in]	atomMass	Stores the mass of each Charge.
	[return]	KE Kinetic Energy at current timestp in eV
[out]	forceonAtoms	Updated -ve forces on each charge.
[out]	r	Updated displacement
[out]	v	Updated velocity of each atom

◆ writeRestartFile()

void dftfe::molecularDynamicsClass::writeRestartFile	(	const std::vector< dealii::Tensor< 1, 3, double > > &	disp,
		const std::vector< double > &	velocity,
		const std::vector< double > &	force,
		const std::vector< double > &	KineticEnergyVector,
		const std::vector< double > &	InternalEnergyVector,
		const std::vector< double > &	TotalEnergyVector,
		int	time )

private

writeRestartFile: Writing files at each timestep to mdRestart

Parameters

[in]	velocity	Velocity updated from restart
[in]	force	Force data at each timeStep
[in]	PE	Free energy of system at current Timestep
[in]	KE	Kinetic ENergy of nuclei at current Timestep
[in]	TE	temperature at current Timestep
[in]	time	Current TimeStep

◆ writeRestartNHCfile()

void dftfe::molecularDynamicsClass::writeRestartNHCfile	(	const std::vector< double > &	v_e,
		const std::vector< double > &	e,
		const std::vector< double > &	Q,
		const int	time )

private

NoseHoverExtendedLagrangian Writes the NHC parameters at each timeStep.

Parameters

[in]	thermovelocity	Velocity of each, updated at each TimeStep
[in]	thermoposition	Position of each thermostat , updated at each TimeStep
[in]	thermomass	Stores the mass of each thermostat.
[in]	time	Current TimeStep

◆ writeTotalDisplacementFile()

void dftfe::molecularDynamicsClass::writeTotalDisplacementFile	(	const std::vector< dealii::Tensor< 1, 3, double > > &	r,
		int	time )

private

writeTotalDisplacementFile: Updates Displacement.chk and appends TotalDisplacement.chk

Parameters

[in]	r	Displacemnt of each atom, updated at each TimeStep
[in]	time	each TimeStep

Member Data Documentation

◆ AngTobohr

const double dftfe::molecularDynamicsClass::AngTobohr = 1.0 / bohrToAng

◆ bohrToAng

const double dftfe::molecularDynamicsClass::bohrToAng = 0.529177210903

◆ d_atomFractionalunwrapped

std::vector<std::vector<double> > dftfe::molecularDynamicsClass::d_atomFractionalunwrapped

private

◆ d_dftfeWrapper

std::unique_ptr<dftfeWrapper> dftfe::molecularDynamicsClass::d_dftfeWrapper

private

◆ d_dftPtr

dftBase* dftfe::molecularDynamicsClass::d_dftPtr

private

◆ d_domainLength

std::vector<double> dftfe::molecularDynamicsClass::d_domainLength

private

◆ d_extrapDensity_t0

distributedCPUVec<double> dftfe::molecularDynamicsClass::d_extrapDensity_t0

private

◆ d_extrapDensity_tmin1

distributedCPUVec<double> dftfe::molecularDynamicsClass::d_extrapDensity_tmin1

private

◆ d_extrapDensity_tmin2

distributedCPUVec<double> dftfe::molecularDynamicsClass::d_extrapDensity_tmin2

private

◆ d_extrapDensity_tp1

distributedCPUVec<double> dftfe::molecularDynamicsClass::d_extrapDensity_tp1

private

◆ d_MaxWallTime

double dftfe::molecularDynamicsClass::d_MaxWallTime

private

◆ d_MDstartWallTime

double dftfe::molecularDynamicsClass::d_MDstartWallTime

private

◆ d_mpiCommParent

const MPI_Comm dftfe::molecularDynamicsClass::d_mpiCommParent

private

◆ d_numberGlobalCharges

unsigned int dftfe::molecularDynamicsClass::d_numberGlobalCharges

private

◆ d_numberofSteps

unsigned int dftfe::molecularDynamicsClass::d_numberofSteps

private

◆ d_restartFilesPath

std::string dftfe::molecularDynamicsClass::d_restartFilesPath

private

◆ d_restartFlag

unsigned int dftfe::molecularDynamicsClass::d_restartFlag

private

◆ d_startingTemperature

double dftfe::molecularDynamicsClass::d_startingTemperature

private

◆ d_startingTimeStep

int dftfe::molecularDynamicsClass::d_startingTimeStep

◆ d_ThermostatTimeConstant

int dftfe::molecularDynamicsClass::d_ThermostatTimeConstant

private

◆ d_ThermostatType

std::string dftfe::molecularDynamicsClass::d_ThermostatType

private

◆ d_this_mpi_process

const unsigned int dftfe::molecularDynamicsClass::d_this_mpi_process

private

◆ d_TimeIndex

unsigned int dftfe::molecularDynamicsClass::d_TimeIndex

private

◆ d_TimeStep

double dftfe::molecularDynamicsClass::d_TimeStep

private

◆ d_verbosity

const int dftfe::molecularDynamicsClass::d_verbosity

private

◆ haPerBohrToeVPerAng

const double dftfe::molecularDynamicsClass::haPerBohrToeVPerAng = 27.211386245988 / 0.529177210903

◆ haToeV

const double dftfe::molecularDynamicsClass::haToeV = 27.211386245988

◆ kB

const double dftfe::molecularDynamicsClass::kB = 8.617333262e-05

◆ pcout

dealii::ConditionalOStream dftfe::molecularDynamicsClass::pcout

private

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

workspace/include/molecularDynamicsClass.h

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ molecularDynamicsClass()

Member Function Documentation

◆ checkRestart()

◆ DensityExtrapolation()

◆ DensitySplitExtrapolation()

◆ InitialiseFromRestartFile()

◆ InitialiseFromRestartNHCFile()

◆ mdNVE()

◆ mdNVTnosehoverchainsThermostat()

◆ mdNVTrescaleThermostat()

◆ mdNVTsvrThermostat()

◆ NoseHoverChains()

◆ NoseHoverExtendedLagrangian()

◆ RescaleVelocities()

◆ runMD()

◆ set()

◆ svr()

◆ velocityVerlet()

◆ writeRestartFile()

◆ writeRestartNHCfile()

◆ writeTotalDisplacementFile()

Member Data Documentation

◆ AngTobohr

◆ bohrToAng

◆ d_atomFractionalunwrapped

◆ d_dftfeWrapper

◆ d_dftPtr

◆ d_domainLength

◆ d_extrapDensity_t0

◆ d_extrapDensity_tmin1

◆ d_extrapDensity_tmin2

◆ d_extrapDensity_tp1

◆ d_MaxWallTime

◆ d_MDstartWallTime

◆ d_mpiCommParent

◆ d_numberGlobalCharges

◆ d_numberofSteps

◆ d_restartFilesPath

◆ d_restartFlag

◆ d_startingTemperature

◆ d_startingTimeStep

◆ d_ThermostatTimeConstant

◆ d_ThermostatType

◆ d_this_mpi_process

◆ d_TimeIndex

◆ d_TimeStep

◆ d_verbosity

◆ haPerBohrToeVPerAng

◆ haToeV

◆ kB

◆ pcout