void playSounds(){
char data[SOUNDBURSTWRITE+1];
for (int i = 0; i < SOUNDBURSTWRITE; i++)
data[i] = waveFunction();
writeSoundValue((char*)&data,SOUNDBURSTWRITE);
}
double BerylliumTwo::localEnergy(const mat &r, VMCSolver *solver)
{
double kineticEnergy, potentialEnergy;
int nDimensions = solver->getNDimensions();
double charge = solver->getCharge();
int nParticles = solver->getNParticles();
vec nucleusHalfDistance = zeros(nDimensions);
nucleusHalfDistance(nDimensions - 1) = solver->trialFunction()->getNucleusDistance()/2.;
// double r1p1 = norm(r.row(0) + nucleusHalfDistance.t());
// double r1p2 = norm(r.row(0) - nucleusHalfDistance.t());
// double r2p1 = norm(r.row(1) + nucleusHalfDistance.t());
// double r2p2 = norm(r.row(1) - nucleusHalfDistance.t());
// double r12 = norm(r.row(0) - r.row(1));
if(m_analytical)
{
//Calculates the kinetic energy as the ratios of -1/2* ( d²/dx²|D| /|D| + 2 * (d/dx |D|/|D|)*d/dx Psi_C/Psi_C + d²/dx² Psi_C /Psi_C )
kineticEnergy += solver->determinant()->laplacianSlaterDeterminant(r, solver);
if(solver->getElectronInteration())
{
kineticEnergy += solver->derivatives()->analyticalCorrelationDoubleDerivative(r,solver);
// cout << solver->derivatives()->analyticalCorrelationDoubleDerivative(r,solver) << endl;
// kineticEnergy += 2*(dot(gradientSlater, gradientJastrow ));
}
kineticEnergy *= -1./2.;
}
else
kineticEnergy = solver->derivatives()->numericalDoubleDerivative(r, solver) / (2.*waveFunction(r, solver));
//Time to calculate the potential energy, this is divided into three parts, potentialenergy between the nuclei,
//potentialenergy between the particles and potentialenergy between the electrons and the nuclei
//If we are setting the nuclei side by side we need to make sure that 1/|R| is not included. That is accounted for by other forces
if(!m_zeroDistance)
potentialEnergy += charge/solver->trialFunction()->getNucleusDistance();
//Taking away the electron electron interaction, used for some tests with Hydrogenic wavesfunctions
if(solver->getElectronInteration())
{
// Contribution from electron-electron potential
double r12 = 0;
for(int i = 0; i < nParticles; i++) {
for(int j = i + 1; j < nParticles; j++) {
r12 = 0;
for(int k = 0; k < nDimensions; k++) {
r12 += (r(i,k) - r(j,k)) * (r(i,k) - r(j,k));
}
potentialEnergy += 1. / sqrt(r12);
}
}
}
//The interaction between the electrons and the nuclei
for(int i = 0; i < nParticles; i ++)
{
double rip1 = norm(r.row(i) + nucleusHalfDistance.t());
double rip2 = norm(r.row(i) - nucleusHalfDistance.t());
potentialEnergy -= charge*( 1./rip1 + 1./rip2 );
}
return kineticEnergy + potentialEnergy;
}
void generateWaveBenchmarkTimeVariant(char *destinyFileName,char *folderName,void (*waveFunction)(structMatrix,structMatrix,structMatrix*,structMatrix*)) {
/*
* Initiating the mesh
*/
structMatrix mesh_hmatrix,mesh_vmatrix;
structMatrix u_matrix_timeV[N_TIME_STEPS],v_matrix_timeV[N_TIME_STEPS];
// Initiating mesh
mesh_hmatrix = initMatrix(N_HNODES,N_VNODES);
mesh_vmatrix = initMatrix(N_HNODES,N_VNODES);
loadMesh(mesh_hmatrix,mesh_vmatrix);
char path[N_TIME_STEPS][MAX_FILENAME_LENGTH];
generateFileNames(path,destinyFileName,folderName);
for(int i=0; i< N_TIME_STEPS; i++) {
//printf("path[%d]: %s\n",i,path[i]);
// Initializing u and v matrixes
u_matrix_timeV[i] = initMatrix(N_HNODES,N_VNODES);
v_matrix_timeV[i] = initMatrix(N_HNODES,N_VNODES);
}
// Calculations are handled via callback
// This function must calculate for every time-step!
waveFunction(mesh_hmatrix,mesh_vmatrix,u_matrix_timeV,v_matrix_timeV);
// Printing matrixes to files
for(int i=0; i< N_TIME_STEPS; i++) {
char indexu[4],indexv[4],quiverexp[30];
sprintf(indexu,"u%d",i);
sprintf(indexv,"v%d",i);
sprintf(quiverexp,"quiver(x,y,%s,%s)\n",indexu,indexv);
printMatrixToFile(u_matrix_timeV[i],path[i],indexu);
printMatrixToFile(v_matrix_timeV[i],path[i],indexv);
printMatrixToFile(mesh_hmatrix,path[i],"x");
printMatrixToFile(mesh_vmatrix,path[i],"y");
// At the end, print the "quiver" function
FILE *destinyFile = fopen(path[i],"a");
fprintf(destinyFile,"%s",quiverexp);
fclose(destinyFile);
}
// Memory freeing
for(int i=0; i< N_TIME_STEPS; i++) {
destroyMatrix(u_matrix_timeV[i]);
destroyMatrix(v_matrix_timeV[i]);
}
destroyMatrix(mesh_hmatrix);
destroyMatrix(mesh_vmatrix);
// Generate the plotter script
char plotterName[MAX_FILENAME_LENGTH];
FILE *plotter;
strcpy(plotterName,"../testbench/");
strcat(plotterName,folderName);
strcat(plotterName,"/");
strcat(plotterName,destinyFileName);
strcat(plotterName,"_plotter.m");
plotter = fopen(plotterName,"w");
for(int i=0; i< N_TIME_STEPS; i++ ) {
fprintf(plotter,"%s_%d \nprint -djpg %s_%d.jpg\n",destinyFileName,i,destinyFileName,i);
}
fclose(plotter);
}
