void vmc_walker<comp>::update(qmc_type* vmc_obj)
{
double old_wavefunction_value;
// make a copy of the old configuration
*(this->state_tmp)=*(this->state);
old_wavefunction_value=this->wavefunction_value;
vmc_obj->moveEngine->moveGaussian(*(this->state));
vmc_obj->geo->all_particles_pbc(*(this->state));
// update the wavefunction
this->wavefunction_value=vmc_obj->wave->log_evaluate(this->state);
++(vmc_obj->n_metropolis);
this->accept=metropolis(2*(this->wavefunction_value - old_wavefunction_value),vmc_obj->rand);
if ( this->accept )
{
++(vmc_obj->success_metropolis);
}
else
{
this->wavefunction_value=old_wavefunction_value;
*(this->state)=*(this->state_tmp);
};
}
int main(int argc, char **argv) {
double temp;
int iterations, initial;
lat_t lat;
// Read in command line arguments
if(argc != 4) {
fprintf(stderr, "Usage: %s temperature iterations initial\n", argv[0]);
fprintf(stderr, "initial=-1 => all spin down\n");
fprintf(stderr, "initial=1 => all spin up\n");
fprintf(stderr, "initial=0 => spin values randomized\n");
return -1;
}
temp = atof(argv[1]);
iterations = atoi(argv[2]);
initial = atoi(argv[3]);
// Set up a random lattice
srand(time(NULL));
if(initial < 0) {
lat_fill(&lat, -1);
} else if(initial > 0) {
lat_fill(&lat, 1);
} else {
lat_rand(&lat);
}
// Perform Metropolis algoritm for given number of iterations
metropolis(&lat, 1.0/BOLTZMANN/temp, MAGNETIC_EXCHANGE, callback, &iterations);
return 0;
}
int main(int argc, char **argv) {
double temp;
int i;
int iterations, ensemble_size, initial;
lat_t lat;
callback_data_t cdata;
// Read in command line arguments
if(argc != 5) {
fprintf(stderr, "Usage: %s temperature iterations ensemblesize initial\n", argv[0]);
fprintf(stderr, "initial=-1 => all spin down\n");
fprintf(stderr, "initial=1 => all spin up\n");
fprintf(stderr, "initial=0 => spin values randomized\n");
return -1;
}
temp = atof(argv[1]);
iterations = atoi(argv[2]);
ensemble_size = atoi(argv[3]);
initial = atoi(argv[4]);
// Initialize random number generator
srand(time(NULL));
// For each lattice in the ensemble, add up the magnetization corresponding
// to each iteration number (e.g. iteration 1 has average magnetization 0.345,
// iteration 2 has magnetization 0.234)
cdata.iterations = iterations;
cdata.magnetizations = (double*)malloc(sizeof(double)*iterations);
for(i = 0; i < iterations; i += 1) {
cdata.magnetizations[i] = 0;
}
for(i = 0; i < ensemble_size; i += 1) {
// Set up lattice
if(initial < 0) {
lat_fill(&lat, -1);
} else if(initial > 0) {
lat_fill(&lat, 1);
} else {
lat_rand(&lat);
}
// Sum up per-iteration magnetizations for this lattice
metropolis(&lat, 1.0/BOLTZMANN/temp, MAGNETIC_EXCHANGE, callback, &cdata);
}
// Show the per-iteration average magnetizations
for(i = 0; i < iterations; i += 1) {
printf("%10d %12.5f\n", i, cdata.magnetizations[i]/ensemble_size);
}
return 0;
}
int main(int argc, char * argv[]) {
int world_size;
int error;
int n;
int T_todo;
int i,j,k,l;
int dim;
int type;
int my_rank;
double ratio;
int *spin_out, *spin_in;
int dest, recv;
int swap;
double r;
int flips;
int swap_attempts, swap_success;
double *Es ,*Ts, *E_out, *T_out;
double *Rs, *R_out;
double e_recv, e_mine;
double T_max, T_min, T_steps, T_curr, t_recv;
spintype *s;
MPI_Status status_info;
double coupl[3] = {-1,-1,-1};
coupling = coupl;
/* Get in Command line Args */
if (argc != 8) {
printf("Usage: a.out N dim type T_Min T_step T_max Flips\n");
exit(EXIT_FAILURE);
}
n = atoi(argv[1]);
dim = atoi(argv[2]);
type = atoi(argv[3]);
T_min = atof(argv[4]);
T_steps = atof(argv[5]);
T_max = atof(argv[6]);
flips = atoi(argv[7]);
DEBUGLINE printf("Passed: %d %d %d %lf %lf %lf\n", n, dim, type, T_min, T_steps, T_max);
/* Allocate S */
s = malloc(sizeof(spintype)*pow(n,dim));
spin_out = malloc(sizeof(int)* pow(n,dim));
spin_in = malloc(sizeof(int) * pow(n,dim));
if (s == NULL || spin_out == NULL || spin_in == NULL) {
printf("Didn't get the memory for S :( \n");
exit(EXIT_FAILURE);
}
/* Setup */
switch (type) {
case 1:
setupSqrSystem(s,n, dim);
break;
case 2:
setupTriSystem(s,n, dim);
break;
default:
setupTriSystem(s,n, dim);
}
initSpins(s, n, dim);
MPI_Init(&argc, &argv);
//Find out how big the world is
swap_attempts =0;
swap_success =0;
MPI_Comm_size(MPI_COMM_WORLD, &world_size);
T_todo = (int)ceil(((T_max - T_min)/T_steps)/world_size);
DEBUGLINE printf("EACH HAS %d to do\n", T_todo);
if (world_size == 1) {
printf("Only got 1 processor... Bailing out\n");
//exit(EXIT_FAILURE);
}
MPI_Comm_rank(MPI_COMM_WORLD, &my_rank);
if(my_rank ==0)
printf("#Got %d processors \n", world_size);
Es = malloc(sizeof(double)*T_todo);
Ts = malloc(sizeof(double)*T_todo);
Rs = malloc(sizeof(double)*T_todo);
if (!Es || !Ts) {
printf("Didn't get enough memory");
exit(EXIT_FAILURE);
}
if (my_rank ==0) {
T_out = malloc(sizeof(double) *(world_size*T_todo+GOOD_MEASURE));
for(j=0; j<world_size;j++) {
for (i = 0; i < T_todo; i++) {
T_out[i+(j*T_todo)] = T_min + (world_size*i +j)* T_steps;
// printf("#%d = %lf\n",i+j*T_todo, T_out[i+j*T_todo]);
}
}
}
// DEBUGLINE printf("Starting scatter\n", my_rank, j,T_curr);
MPI_Scatter(T_out, T_todo, MPI_DOUBLE, Ts, T_todo, MPI_DOUBLE, 0, MPI_COMM_WORLD);
// DEBUGLINE printf("%d, Finished Scatter\n has %d to do", my_rank ,T_todo);
// for(i=0; i < T_todo; i++)
// printf("%d: %lf\n", my_rank, Ts[i]);
// //DEBUGLINE printf("%d entering main loop\n", my_rank);
for (l = 0; l < T_todo; l++) {
T_curr = Ts[l];
// printf("#%d: Running Metroprolis at %lf\n", my_rank, T_curr);
swap_success=0;
swap_attempts=0;
for ( j =0; j < SWAPS; j ++) {
//DEBUGLINE printf("#%d: Running Metroprolis run %d at %lf\n", my_rank, j,T_curr);
metropolis(s, n, dim, flips, T_curr, &ratio, 0);
for (k = 0; k < 2; k++) {
/* Prepare spins for transport */
for (i =0; i <pow(n,dim); i++)
spin_out[i] = s[i].s;
dest = my_rank-1;
recv = my_rank +1;
e_mine = energy_calc(s,n,dim,0.0);
if ((my_rank+1) %2 == k) {
if(dest >=0 ) {
swap_attempts++;
// DEBUGLINE printf("%d: has energy %lf, Partner: %d\n", my_rank, e_mine,dest);
MPI_Recv(&t_recv, 1, MPI_DOUBLE, dest, TEMP, MPI_COMM_WORLD, &status_info);
MPI_Recv(&e_recv, 1, MPI_DOUBLE, dest, ENERGY, MPI_COMM_WORLD, &status_info);
// DEBUGLINE printf("%d: ....Parnter answered\n", my_rank);
r = rand();
r = (double)r/RAND_MAX;
if (r < exp((1/(kb*T_curr) - 1/(kb*t_recv))*(e_mine - e_recv))) {
swap_success++;
swap = 1;
MPI_Ssend(&swap, 1, MPI_INT, dest, SWAP, MPI_COMM_WORLD);
// DEBUGLINE printf("%d: sending to %d\n", my_rank, dest);
MPI_Ssend(spin_out, pow(n,dim), MPI_INT, dest, HIGH_T, MPI_COMM_WORLD);
// DEBUGLINE printf("%d: Sent\n", my_rank);
MPI_Recv(spin_in, pow(n,dim), MPI_INT, dest, LOW_T, MPI_COMM_WORLD, &status_info);
} else {
swap = 0;
//DEBUGLINE printf("%d is at %lf has just rejected %d at %lf\n", my_rank, T_curr, dest, t_recv);
MPI_Ssend(&swap, 1, MPI_INT, dest, SWAP, MPI_COMM_WORLD);
}
}
} else {
swap=0;
if (recv <world_size) {
swap_attempts++;
MPI_Ssend(&T_curr, 1, MPI_DOUBLE, recv, TEMP, MPI_COMM_WORLD);
// DEBUGLINE printf("%d: has energy %lf, Partner %d\n", my_rank, e_mine,recv);
MPI_Ssend(&e_mine, 1, MPI_DOUBLE, recv, ENERGY, MPI_COMM_WORLD);
// DEBUGLINE printf("%d: ....Parnter answered\n", my_rank);
// DEBUGLINE("%d: Waiting for Swap confirmation......\n", my_rank);
MPI_Recv(&swap, 1, MPI_INT, recv, SWAP, MPI_COMM_WORLD, &status_info);
// DEBUGLINE printf("%d: ....Swap details recieved\n", my_rank);
if(swap == 1) {
swap_success++;
// DEBUGLINE printf("%d: Waiting for data from %d\n", my_rank, recv);
MPI_Recv(spin_in, pow(n,dim), MPI_INT, recv, HIGH_T, MPI_COMM_WORLD, &status_info);
// DEBUGLINE printf("%d: Swapping\n", my_rank);
// DEBUGLINE printf("%d: Recieved\n", my_rank);
MPI_Ssend(spin_out, pow(n,dim), MPI_INT, recv, LOW_T, MPI_COMM_WORLD);
}
}
}
/* Put new spins into our system */
if (swap==1)
{
for (i =0; i < pow(n,dim); i++)
s[i].s = spin_in[i];
}
}
metropolis(s, n, dim, flips, T_curr, &ratio, 0);
}
metropolis(s, n, dim, flips*10, T_curr, &ratio, 0);
Es[l] = energy_calc(s, n, dim, 0.0);
Rs[l] = (double) swap_success;
//Rs[l] = (double) (my_rank==1 || my_rank==2)? (swap_success/2.0):swap_success;
Rs[l] = (double) Rs[l]/swap_attempts;
if (Rs[l] ==1 ) {
printf("#%d: has swapped every time at %lf\n", my_rank, T_curr);
}
// if (Es[l] == 0)
// printf("%d: Zero energy\n", my_rank);
Ts[l] = T_curr;
}
//if (my_rank ==0) {
k = world_size*T_todo;
E_out = malloc(sizeof(double) *(world_size*T_todo+GOOD_MEASURE));
R_out = malloc(sizeof(double) *(world_size*T_todo+GOOD_MEASURE));
//}
DEBUGLINE printf("#GATHERING Es\n");
MPI_Gather(Es, T_todo, MPI_DOUBLE, E_out, T_todo, MPI_DOUBLE, 0, MPI_COMM_WORLD);
DEBUGLINE printf("#GATHERING Ts\n");
MPI_Gather(Ts, T_todo, MPI_DOUBLE, T_out, T_todo, MPI_DOUBLE, 0, MPI_COMM_WORLD);
MPI_Gather(Rs, T_todo, MPI_DOUBLE, R_out, T_todo, MPI_DOUBLE, 0, MPI_COMM_WORLD);
if (my_rank == 0) {
for(i =0; i < T_todo*world_size; i++)
printf("%lf\t%lf\t%lf\n", T_out[i], E_out[i], R_out[i]);
}
printf("#%d: My ratio was: %lf\n", my_rank, (double)swap_success/swap_attempts);
MPI_Finalize();
return(0);
}
void experiment(void)
{
long i, j, k;
double Temp, Tstep, b, h, e, e2;
double h_max = 0.0;
newlattice();
Tstep = (Tmax - Tmin) / (samples - 1);
if (!coldstart)
{
Temp = Tmax;
Tstep = - Tstep;
}
else
Temp = Tmin;
// zero the averaging arrays
for (i = 0; i < samples; i++)
{
energy_list[i] = 0.0;
energy2_list[i] = 0.0;
magnetiz_list[i] = 0.0;
}
// iterate over samples, runs, and Monte-Carlo steps
for (i = 0; i < samples; i++)
{
//printf("\tTemp = %f\n",Temp);
Temp_list[i] = Temp; beta = 1.0 / Temp;
for (k = 0; k < equlibriate; k++)
metropolis();
for (j = 0; j < runcount; j++)
{
for (k = 0; k < runsteps; k++)
metropolis();
stats();
energy_list[i] += energy;
energy2_list[i] += energy2;
magnetiz_list[i] += abs_double(magnetiz);
}
Temp += Tstep;
}
// complete averaging and calculate heat capacities
for (i = 0; i < samples; i++)
{
b = 1.0 / Temp_list[i];
e = energy_list[i] / runcount;
e2 = energy2_list[i] / runcount;
magnetiz_list[i] /= runcount;
energy_list[i] = e;
energy2_list[i] = e2;
h = Boltzmann * b * b * (e2 - e * e);
heatcapacity_list[i] = h;
// screening for the critical point
if (h > h_max)
{
h_max = h;
sample_critical = i;
}
}
}