int main(int argc, char* argv[]){
int N = 16;//Teilchenzahl
double L = 1.0;//Seitenlänge des Systems
double h = 0.01;//Schrittweite
double Temp = 1.0;//Anfangstemperatur
double rx[N];//x-Koordinate des Ortes
double ry[N];//y-Koordinate des Ortes
double vx[N];//x-Koordinate der Geschwindigkeit
double vy[N];//y-Koordinate der Geschwindigkeit
initialize(rx, ry, vx, vy, N, L, Temp);
std::cout << "x\ty\tv_x\t\tv_y" << std::endl;
for(int i = 0; i < 16; ++i){
std::cout << rx[i] << "\t" << ry[i] << "\t" << vx[i] << "\t" << vy[i] << std::endl;
}
//Test der Lennard-Jones-Funktion
std::cout << "Lennard-Jones-Potential: " << Lennard_Jones(1.0, 3.0, 2.0, 4.0) << std::endl;
//Test der Schwerpunktsfunktion
std::cout << "Schwerpunktsgeschwindigkeit x: " << Schwerpunkt(vx, vy, N)[0] << std::endl;
std::cout << "Schwerpunktsgeschwindigkeit y: " << Schwerpunkt(vx, vy, N)[1] << std::endl;
//Test der potentiellen Energiefunktion
std::cout << "Potentielle Energie: " << Pot(rx, ry, N) << std::endl;
//Test der kintetischen Energiefunktion
std::cout << "Kinetische Energie: " << Kin(vx, vy, N) << std::endl;
//Test der Temperaturfunktion
std::cout << "Temperatur: " << Temperatur(vx, vy, N) << std::endl;
//Test der Kraftfunktion
double Kraftx = 0.0;
double Krafty = 0.0;
int Teilchen = 13;
for(int i = 0; i < N; ++i){
if(i != Teilchen) Kraftx += Kraft(rx[Teilchen], ry[Teilchen], rx[i], ry[i])[0];
if(i != Teilchen) Krafty += Kraft(rx[Teilchen], ry[Teilchen], rx[i], ry[i])[1];
}
std::cout << "Kraft x: " << Kraftx << std::endl;
std::cout << "Kraft y: " << Krafty << std::endl;
//Test der Gesamtkraftfunktion
/*double Gesamtkraftx = 0.0;
double Gesamtkrafty = 0.0;
int Teilchen = 0;
for(int i = 0; i < N; ++i){
if(i != Teilchen) Gesamtkraftx += Gesamtkraft(rx[Teilchen], ry[Teilchen], rx[i], ry[i])[0];
if(i != Teilchen) Gesamtkrafty += Kraft(rx[Teilchen], ry[Teilchen], rx[i], ry[i])[1];
}*/
std::cout << "Gesamtkraft x: " << Gesamtkraft(rx[Teilchen], ry[Teilchen], rx, ry, L, N)[0] << std::endl;
std::cout << "Gesamtkraft y: " << Gesamtkraft(rx[Teilchen], ry[Teilchen], rx, ry, L, N)[1] << std::endl;
//Test des Verlet-Algorithmus
//std::cout << "Verlet x: " << Verlet(rx, ry, vx, vy, h, L, N)[6] << std::endl;
std::cout << "Verlet x" << std::endl;
for(int i = 0; i < 16; ++i){
std::cout << Verlet(rx, ry, vx, vy, h, L, N)[i] << std::endl;
}
return 0;
}
void Average_ekt::evaluate_valence(Wavefunction_data * wfdata, Wavefunction * wf,
System * sys, Pseudopotential *psp, Sample_point * sample, Average_return & avg) {
/*
This is to evaluate the v_ij in extended Koopmans' theorem -- for valence bands
*/
wf->updateVal(wfdata,sample);
Wf_return wfval_base(wf->nfunc(),2);
wf->getVal(wfdata,0,wfval_base);
int nup=sys->nelectrons(0);
int ndown=sys->nelectrons(1);
int nelectrons=nup+ndown;
Array1 <doublevar> rn(3), rnp(3), rnpp(3);
Array1 <Array2 <dcomplex> > movals1_base(nelectrons);
Array2 <dcomplex> movals_p(nmo, 1);
Array1 <doublevar> VLoc(nelectrons);
Array1 <doublevar> VLoc0(nelectrons);
Array1 <doublevar> Vtest(nelectrons+1);
Array1 <dcomplex> pseudo_t(nmo);
/***************************************
Routines to get Kin and Vloc
****************************************/
Array2<doublevar> Kin(nelectrons, wf->nfunc());
//Array2<doublevar> Kin0(nelectrons, wf->nfunc());
Array2<dcomplex> movals_lap(nmo, 5);
for(int e=0; e< nelectrons; e++) {
movals1_base(e).Resize(nmo,1);
//Kin(e).Resize(1); //The Kinetic energy
calc_mos(sample, e, movals1_base(e));
}
// sys->calcKineticSeparated(sample,saved_r(i),Kin);
//***** calculate kinetic energy and potential energy
sys->calcKineticSeparated(wfdata, sample, wf, Kin);
sys->calcLocSeparated(sample, VLoc);
Array1 <Wf_return> wfs(nelectrons);
Wavefunction_storage * store;
wf->generateStorage(store);
for(int i=0; i< npoints_eval; i++) {
Array1 <doublevar> oldpos(3);
sample->getElectronPos(0,oldpos);
sample->setElectronPosNoNotify(0, saved_r(i));
calc_mosLap(sample, 0, movals_lap);
int nrandvar=psp->nTest();
Array1 <doublevar> rand_num(nrandvar);
for(int l=0; l< nrandvar; l++)
rand_num(l)=rng.ulec();
calc_mos(sample,0,movals_p);
calcPseudoMo(sys, sample, psp, rand_num, pseudo_t);
sample->setElectronPosNoNotify(0,oldpos);
Array1 <Wf_return> wf_eval;
wf->evalTestPos(saved_r(i),sample,wfs);
sys->calcLocWithTestPos(sample, saved_r(i), Vtest);
doublevar vtot = 0.0;
for (int e=0; e<nelectrons; e++) {
vtot += Vtest(e);
}
doublevar dist1=0;
for(int m=0; m < nmo; m++)
dist1+=norm(movals_p(m,0));
for(int orbnum=0; orbnum < nmo; orbnum++) {
avg.vals(orbnum)+=norm(movals_p(orbnum,0))/(dist1*npoints_eval);//this is the normalization
}
Array2<doublevar> totalv(nelectrons, wf->nfunc());
totalv = 0.0;
psp->calcNonlocSeparated(wfdata, sys, sample, wf, totalv);
int place = 0;
for (int orbnum = 0; orbnum < nmo; orbnum++ ) {
for (int orbnum2 = 0; orbnum2 < nmo; orbnum2++ ) {
dcomplex tmp3=conj(movals_p(orbnum, 0))*
(pseudo_t(orbnum2) +
Vtest(nelectrons)*movals_p(orbnum2, 0)
-0.5*movals_lap(orbnum2, 4)
+movals_p(orbnum2, 0)*vtot)
/(dist1*npoints_eval);
// tmp3=conj(movals_p(orbnum, 0))*(movals_p(orbnum2, 0))/(dist1*npoints_eval);
//dcomplex tmp3=conj(movals_p(orbnum, 0))*(pseudo_t(orbnum2))/(dist1*npoints_eval);
int which_obdm = 0;
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place) += tmp3.real();
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place+1) += tmp3.imag();
which_obdm = 1;
//tmp3=conj(movals_p(orbnum, 0))*(-0.5*movals_lap(orbnum2, 4))/(dist1*npoints_eval);
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place) += tmp3.real();
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place+1) += tmp3.imag();
place += 2;
}
}
ofstream dump;
if(dump_data) {
dump.open("EKT_DUMP",ios::app);
}
for(int e=0; e< nelectrons; e++) {
dcomplex psiratio_1b=conj(exp(dcomplex(wfs(e).amp(0,0)
-wfval_base.amp(0,0),
wfs(e).phase(0,0)
-wfval_base.phase(0,0))));
int which_obdm=0;
if(e >= nup) { which_obdm=1; }
dcomplex tmp, tmp2, tmp3;
int place=0;
dcomplex prefactor=psiratio_1b/(dist1*npoints_eval);
//cout << "Local potential" << " Kinetic" << " Pseudo" << endl;
// cout << VLoc(e) << " " << Kin(e, 0) << " " << totalv(e, 0) << endl;
for(int orbnum=0; orbnum < nmo; orbnum++) {
for(int orbnum2=0; orbnum2 < nmo; orbnum2++) {
// assert(wf->nfunc()==1);
tmp = 0.5*(movals_p(orbnum,0)*conj(movals1_base(e)(orbnum2,0))*prefactor
+ movals1_base(e)(orbnum, 0)*conj(movals_p(orbnum2, 0))*conj(prefactor));
tmp2 = tmp*(VLoc(e) + Kin(e, 0) + totalv(e, 0));
//rho_ij part the one body reduced density matrix
doublevar tmp2_mag=abs(tmp2);
if(tmp2_mag > ekt_cutoff) {
tmp2*=ekt_cutoff/tmp2_mag;
}
avg.vals(nmo+2*which_obdm*nmo*nmo+place) += tmp.real();
avg.vals(nmo+2*which_obdm*nmo*nmo+place+1) += tmp.imag();
//v_ij^v part
//tmp3 = 0.0;
avg.vals(nmo+4*nmo*nmo + 2*which_obdm*nmo*nmo+place)+=tmp2.real();
avg.vals(nmo+4*nmo*nmo + 2*which_obdm*nmo*nmo+place+1)+=tmp2.imag();
if(dump_data) {
if(orbnum==orbnum2 and orbnum==0) {
sample->getElectronPos(e,oldpos);
dump << which_obdm << "," << tmp2.real() << "," << tmp.real() << ","
<< VLoc(e) << "," << Kin(e,0) << "," << totalv(e,0) <<
"," << oldpos(0) << "," << oldpos(1) << "," << oldpos(2) << endl;
}
}
if (eval_conduction) {
//tmp3 = -1.0*psiratio_1b*conj(movals1_base(e)(orbnum, 0))*(vtot*movals_lap(orbnum2, 0)
// + pseudo_t(orbnum2) - 0.5*movals_lap(orbnum2, 4) + Vtest(nelectrons)*movals_lap(orbnum2, 0))/(dist1*npoints_eval);
tmp3 = -1.0*conj(movals1_base(e)(orbnum, 0))*movals_p(orbnum2, 0)*prefactor*(VLoc(e) + Kin(e, 0) + totalv(e, 0) + Vtest(e));
doublevar tmp3_mag=abs(tmp3);
if(tmp3_mag > ekt_cutoff) {
tmp3*=ekt_cutoff/tmp3_mag;
}
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place) += tmp3.real();
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place+1) += tmp3.imag();
}
place+=2;
}
}
}
}
delete store;
}
