#include <ComputeEField.h>

Inheritance diagram for ComputeEField:

Public Member Functions
	ComputeEField (ComputeID c, PatchID pid)

virtual	~ComputeEField ()

virtual void	doForce (FullAtom p, Results r)

Public Member Functions inherited from ComputeHomePatch
	ComputeHomePatch (ComputeID c, PatchID pid)

virtual	~ComputeHomePatch ()

virtual void	initialize ()

virtual void	atomUpdate ()

virtual void	doWork ()

Public Member Functions inherited from Compute
	Compute (ComputeID)

int	type ()

virtual	~Compute ()

void	setNumPatches (int n)

int	getNumPatches ()

virtual void	patchReady (PatchID, int doneMigration, int seq)

virtual int	noWork ()

virtual void	finishPatch (int)

int	sequence (void)

int	priority (void)

int	getGBISPhase (void)

virtual void	gbisP2PatchReady (PatchID, int seq)

virtual void	gbisP3PatchReady (PatchID, int seq)

Public Attributes
SubmitReduction *	reduction

Public Attributes inherited from Compute
const ComputeID	cid

LDObjHandle	ldObjHandle

LocalWorkMsg *const	localWorkMsg

Additional Inherited Members
Protected Member Functions inherited from Compute
void	enqueueWork ()

Protected Attributes inherited from ComputeHomePatch
int	numAtoms

Patch *	patch

HomePatch *	homePatch

Protected Attributes inherited from Compute
int	computeType

int	basePriority

int	gbisPhase

int	gbisPhasePriority [3]

Detailed Description

Definition at line 13 of file ComputeEField.h.

Constructor & Destructor Documentation

◆ ComputeEField()

ComputeEField::ComputeEField	(	ComputeID	c,
		PatchID	pid
	)

Definition at line 14 of file ComputeEField.C.

References ReductionMgr::Object(), reduction, REDUCTIONS_BASIC, and ReductionMgr::willSubmit().

   : ComputeHomePatch(c,pid)
 {
 
         reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC);
 
 }

◆ ~ComputeEField()

ComputeEField::~ComputeEField ( )

virtual

Definition at line 24 of file ComputeEField.C.

References reduction.

 {
         delete reduction;
 }

Member Function Documentation

◆ doForce()

void ComputeEField::doForce	(	FullAtom *	p,
		Results *	r
	)

virtual

Implements ComputeHomePatch.

Definition at line 32 of file ComputeEField.C.

References Lattice::a_r(), ADD_TENSOR_OBJECT, ADD_VECTOR_OBJECT, Lattice::b_r(), Lattice::c_r(), CompAtom::charge, Results::f, Patch::flags, ComputeHomePatch::homePatch, SubmitReduction::item(), Patch::lattice, Results::normal, ComputeHomePatch::numAtoms, Node::Object(), Lattice::origin(), outer(), ComputeHomePatch::patch, PI, reduction, REDUCTION_MISC_ENERGY, Lattice::reverse_transform(), Node::simParameters, simParams, Flags::step, SubmitReduction::submit(), and TWOPI.

                                                    {
 
   SimParameters *simParams = Node::Object()->simParameters;
   Vector eField = simParams->eField;
   // Calculate the angular frequency in 1/fs.
   BigReal omega = TWOPI * simParams->eFieldFreq / 1000.;
   BigReal phi = PI/180.* simParams->eFieldPhase;
   BigReal t = patch->flags.step * simParams->dt;
   Vector eField1 = cos(omega * t - phi) * eField;
 
   const int normalized = simParams->eFieldNormalized;
   if ( normalized ) {
     Lattice &l = homePatch->lattice;
     eField1 = Vector(l.a_r()*eField1, l.b_r()*eField1, l.c_r()*eField1);
   }
 
   Force *forces = r->f[Results::normal];
   BigReal energy = 0;
   Force extForce = 0.;
   Tensor extVirial;
 
   //  Loop through and check each atom
   for (int i=0; i<numAtoms; i++) {
     Force force = p[i].charge * eField1; 
     forces[i] += force;
     Position vpos = homePatch->lattice.reverse_transform(
                 p[i].position, p[i].transform );
     energy -= force * (vpos - homePatch->lattice.origin());
     if ( ! normalized ) {
       extForce += force;
       extVirial += outer(force,vpos);
     }
   }
 
   reduction->item(REDUCTION_MISC_ENERGY) += energy;
   if ( ! normalized ) {
     ADD_VECTOR_OBJECT(reduction,REDUCTION_EXT_FORCE_NORMAL,extForce);
     ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL,extVirial);
   }
   reduction->submit();
 
 }

Member Data Documentation

◆ reduction

SubmitReduction* ComputeEField::reduction

Definition at line 22 of file ComputeEField.h.

Referenced by ComputeEField(), doForce(), and ~ComputeEField().

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

Public Member Functions

Public Attributes

Additional Inherited Members