int main () {
double x[2];
Status status;
x[0] = 2;
x[1] = 1;
SteepestDescent(x, 2, &status);
SD_Print(x, 2, &status);
return 0;
}
int MAINENTRY () {
double *x, *bl, *bu;
char fname[10] = "OUTSDIF.d";
int nvar = 0, ncon = 0;
int funit = 42, ierr = 0, fout = 6, io_buffer = 11;
int i;
Status status;
int st = 0;
FORTRAN_open(&funit, fname, &ierr);
CUTEST_cdimen(&st, &funit, &nvar, &ncon);
if (ncon > 0) {
printf("ERROR: Problem is not unconstrained\n");
return 1;
}
x = (double *) malloc (sizeof(double) * nvar);
bl = (double *) malloc (sizeof(double) * nvar);
bu = (double *) malloc (sizeof(double) * nvar);
CUTEST_usetup(&st, &funit, &fout, &io_buffer, &nvar, x, bl, bu);
for (i = 0; i < nvar; i++) {
if ( (bl[i] > -CUTE_INF) || (bu[i] < CUTE_INF) ) {
printf("ERROR: Problem has bounds\n");
return 1;
}
}
SteepestDescent(x, nvar, &status);
SD_Print(x, nvar, &status);
free(x);
free(bl);
free(bu);
FORTRAN_close(&funit, &ierr);
return 0;
}
void OptimizeGeometry(string type) {
// Initialize geometry opt parameters
int opt_cycle = 1;
double dE = 1000, Gnorm = 1000; //nonsense initial values
double econv = 1.0e-6;
double gconv = 3.0e-4;
double stepsize = 0.25;
bool reset; // for resetting CG algorithm
// Initialize some empty vectors with same dimensions as the Gradient
Vector StepDir(Cluster::cluster().GetHMBIGradient(),false);
Vector Grad_current(Cluster::cluster().GetHMBIGradient(),false);
Vector StepDir_old(Cluster::cluster().GetHMBIGradient(),false);
Vector Grad_old(Cluster::cluster().GetHMBIGradient(),false);
if (type == "SteepestDescent") {
while (opt_cycle <= Params::Parameters().GetMaxOptCycles() &&
(fabs(dE) > econv || fabs(Gnorm) > gconv ) ) {
//printf("XXX\nXXX Starting next opt cycle\n");
// before the step
double E_current = Cluster::cluster().GetHMBIEnergy();
Grad_current = Cluster::cluster().GetHMBIGradient();
Vector Coords_current = Cluster::cluster().GetCurrentCoordinates();
//printf("XXX Current Gradient: %12.6f\n",Grad_current.Norm());
// If this is the first cycle, do some special printing
if (opt_cycle == 1) {
printf("Cycle %d: Energy = %15.9f |Grad| = %12.6f\n",
0, E_current, Grad_current.Max(true));
printf("Cycle %d: dE = %15.9f |dGrad| = %12.6f\n",
0, 0.0, 0.0);
Cluster::cluster().UpdateTrajectoryFile(0,true);
}
// use Gradient printer to show coords
if (Params::Parameters().PrintLevel() > 0 )
Cluster::cluster().PrintGradient("Original coordinates",Coords_current);
// Create empty coords array with proper size
Vector Coords_new(Coords_current, false);
// Take optimization step
//Grad_current.Scale(-1.0);
SteepestDescent(Coords_new, Coords_current, Grad_current, stepsize);
// use Gradient printer to show coords
if (Params::Parameters().PrintLevel() > 0 )
Cluster::cluster().PrintGradient("New coordinates",Coords_new);
// Update the coordinates in the cluster object
Cluster::cluster().SetNewCoordinates(Coords_new);
// Create the new jobs, run them, and get the HMBI energy
Cluster::cluster().RunJobsAndComputeEnergy();
// Print output
double E = Cluster::cluster().GetHMBIEnergy();
Vector Grad( Cluster::cluster().GetHMBIGradient() );
//printf("XXX New Gradient: %12.6f\n",Grad.Max(true));
Gnorm = Grad.Max(true);
printf("Cycle %d: Energy = %15.9f |Grad| = %10.6f\n",opt_cycle,
E,Gnorm);
dE = E - E_current;
Vector dGrad(Grad);
dGrad -= Grad_current;
double dG = dGrad.Max(true);
printf("Cycle %d: dE = %15.9f |dGrad| = %10.6f step = %8.3f\n",
opt_cycle, dE, dG, stepsize);
Cluster::cluster().UpdateTrajectoryFile(opt_cycle);
// Save a copy of the new geometry in a new input file.
FILE *input;
string input_file = "new_geom.in";
if ((input = fopen(input_file.c_str(),"w"))==NULL) {
printf("OptimizeGeometry() : Cannot open file '%s'\n",input_file.c_str());
exit(1);
}
Cluster::cluster().PrintInputFile(input);
printf("\nNew input file written to '%s'\n",input_file.c_str());
fclose(input);
// Adjust step size
if (opt_cycle > 1) {
// if stepped too far, backup and shrink stepsize
if (dE > 0.0) {
printf("Cycle Back-up. Decreasing step size for next cycle.\n");
stepsize /= 1.5;
// Back up
Cluster::cluster().SetNewCoordinates(Coords_current);
Cluster::cluster().RunJobsAndComputeEnergy();
Grad_current = Grad_old;
}
else {
printf("Cycle Increasing step size for next cycle.\n");
stepsize *= 1.2;
}
if (stepsize > 2.0)
stepsize = 2.0;
}
//stepsize = 0.5;
opt_cycle++;
}
}
else if (type == "ConjugateGradients") {
// Start optimization cycles
while (opt_cycle <= Params::Parameters().GetMaxOptCycles() &&
(fabs(dE) > econv || fabs(Gnorm) > gconv ) ) {
reset = false;
//printf("XXX\nXXX Starting next opt cycle\n");
// For CG optimizer, need to save previous gradient
if (opt_cycle > 1) {
Grad_old = Grad_current;
StepDir_old = StepDir;
//printf("Backing up Gradient and StepDir\n");
//printf("XXX |Grad_old| = %12.6f, |StepDir_old| = %12.6f\n",
//Grad_old.Norm(),StepDir_old.Norm());
}
// Grab Energy, Gradient, and XYZ coordinates for geometry
// before the step
double E_current = Cluster::cluster().GetHMBIEnergy();
Grad_current = Cluster::cluster().GetHMBIGradient();
Vector Coords_current = Cluster::cluster().GetCurrentCoordinates();
//printf("XXX Current Gradient: %12.6f\n",Grad_current.Norm());
// If this is the first cycle, do some special printing
if (opt_cycle == 1) {
printf("Cycle %d: Energy = %15.9f |Grad| = %12.6f\n",
0, E_current, Grad_current.Max(true));
printf("Cycle %d: dE = %15.9f |dGrad| = %12.6f\n",
0, 0.0, 0.0);
Cluster::cluster().UpdateTrajectoryFile(0,true);
}
// use Gradient printer to show coords
if (Params::Parameters().PrintLevel() > 0 )
Cluster::cluster().PrintGradient("Original coordinates",Coords_current);
// Create empty coords array with proper size
Vector Coords_new(Coords_current, false);
if (opt_cycle % 20 == 0) {
reset = true;
//if (stepsize > 0.5)
stepsize = 0.25;
}
// Take optimization step
if (opt_cycle==1) {
// Use steepest descent for first step, sets StepDir
Grad_current.Scale(-1.0);
SteepestDescent(Coords_new, Coords_current, Grad_current, stepsize);
StepDir = Grad_current;
StepDir.Scale(-1.0);
}
else
ConjugateGradients(Coords_new, StepDir, Coords_current, Grad_current,
Grad_old, StepDir_old,stepsize, reset);
// use Gradient printer to show coords
if (Params::Parameters().PrintLevel() > 0 )
Cluster::cluster().PrintGradient("New coordinates",Coords_new);
// Update the coordinates in the cluster object
Cluster::cluster().SetNewCoordinates(Coords_new);
// Create the new jobs, run them, and get the HMBI energy
Cluster::cluster().RunJobsAndComputeEnergy();
// Print output
double E = Cluster::cluster().GetHMBIEnergy();
Vector Grad( Cluster::cluster().GetHMBIGradient() );
//printf("XXX New Gradient: %12.6f\n",Grad.Max(true));
Gnorm = Grad.Max(true);
printf("Cycle %d: Energy = %15.9f |Grad| = %10.6f\n",opt_cycle,
E,Gnorm);
dE = E - E_current;
Vector dGrad(Grad);
dGrad -= Grad_current;
double dG = dGrad.Max(true);
printf("Cycle %d: dE = %15.9f |dGrad| = %10.6f step = %8.3f\n",
opt_cycle, dE, dG, stepsize);
Cluster::cluster().UpdateTrajectoryFile(opt_cycle);
// Save a copy of the new geometry in a new input file.
FILE *input;
string input_file = "new_geom.in";
if ((input = fopen(input_file.c_str(),"w"))==NULL) {
printf("OptimizeGeometry() : Cannot open file '%s'\n",input_file.c_str());
exit(1);
}
Cluster::cluster().PrintInputFile(input);
printf("\nNew input file written to '%s'\n",input_file.c_str());
fclose(input);
// Adjust step size
if (opt_cycle > 1) {
// if stepped too far, backup and shrink stepsize
if (dE > 0.0) {
printf("Cycle Back-up. Decreasing step size for next cycle.\n");
stepsize /= 1.5;
// Back up
Cluster::cluster().SetNewCoordinates(Coords_current);
Cluster::cluster().RunJobsAndComputeEnergy();
Grad_current = Grad_old;
StepDir = StepDir_old;
}
else {
printf("Cycle Increasing step size for next cycle.\n");
stepsize *= 1.2;
}
if (stepsize > 2.0)
stepsize = 2.0;
}
//stepsize = 0.5;
opt_cycle++;
}
}
printf("Cycle %d: Opt completed. dE = %15.9f, |Grad| = %10.6f\n",opt_cycle-1,
dE,Gnorm);
Cluster::cluster().ComputeDistanceMatrix();
// Save a copy of the new geometry in a new input file.
FILE *input;
string input_file = "new_geom.in";
if ((input = fopen(input_file.c_str(),"w"))==NULL) {
printf("OptimizeGeometry() : Cannot open file '%s'\n",input_file.c_str());
exit(1);
}
Cluster::cluster().PrintInputFile(input);
printf("\nNew input file written to '%s'\n",input_file.c_str());
fclose(input);
}
