void CSMDepthRenderingMaterialSystem::start_frame(Context& context, SceneContext& scene_context, RenderContext& render_context)
{
mat4x4 light_view;
LightInstance* light_instance = nullptr;
Light* light = nullptr;
for (size_t i = 0; i < render_context.lights_number; ++i)
{
if (!render_context.lights[i].light.desc().cast_shadows ||
render_context.lights[i].light.type() != Light::directional ||
!render_context.lights[i].light.desc().auto_shadow_configuration)
continue;
light_view = get_light_view_matrix(scene_context, render_context.lights[i].id);
shadow_info_.shadowmap = shadowmap_;
light = &render_context.lights[i].light;
light_instance = &render_context.lights[i];
}
if (light == nullptr)
return;
vec4 aabb_points[8];
vec4 points[8] = { vec4(-1.0f, -1.0f, -1.0f, 1.0f),
vec4(-1.0f, -1.0f, +1.0f, 1.0f),
vec4(+1.0f, -1.0f, +1.0f, 1.0f),
vec4(+1.0f, -1.0f, -1.0f, 1.0f),
vec4(-1.0f, +1.0f, -1.0f, 1.0f),
vec4(-1.0f, +1.0f, +1.0f, 1.0f),
vec4(+1.0f, +1.0f, +1.0f, 1.0f),
vec4(+1.0f, +1.0f, -1.0f, 1.0f) };
vec4 center = vec4(render_context.aabb.center, 0.0f);
vec4 extents = vec4(render_context.aabb.extents, 1.0f);
for (int i = 0; i < 8; ++i)
{
vec4 p = mul(points[i], extents) + center;
aabb_points[i] = p;
}
const vec3& light_direction = get_light_direction(scene_context, light_instance->id);
float max_extents = mhe::max(mhe::max(extents.x(), extents.y()), extents.z());
rayf r(center.xyz() - mhe::mul(light_direction, extents.xyz()), light_direction, max_extents);
vec3 input = r.origin, output;
intersects(input, output, r, render_context.aabb);
vec3 light_position = input;
light_view.set_row(3, vec3::zero());
light_view.multTranslate(-light_position);
mat4x4 proj[max_cascades_number];
mat4x4 view[max_cascades_number];
float znear[max_cascades_number];
float zfar[max_cascades_number];
shadow_info_.cascades_number = cascades_number_;
for (size_t i = 0; i < cascades_number_; ++i)
{
zfar[i] = render_context.main_camera.zfar * percentage_[i];
znear[i] = i == 0 ? render_context.main_camera.znear : zfar[i - 1];
view[i] = light_view;
calculate_projection(proj[i], view[i], aabb_points, render_context.main_camera, znear[i], zfar[i], light_direction, render_context);
TransformSimpleData transform_data;
transform_data.vp = view[i] * proj[i];
UniformBuffer& uniform = context.uniform_pool.get(transform_uniform_id_[i]);
uniform.update(transform_data);
shadow_info_.offset[i] = proj[i].row_vec3(3);
shadow_info_.scale[i] = vec3(proj[i].element(0, 0), proj[i].element(1, 1), proj[i].element(2, 2));
shadow_info_.znear[i] = znear[i];
shadow_info_.zfar[i] = zfar[i];
shadow_info_.lightvp[i] = transform_data.vp;
shadow_info_.lightview[i] = view[i];
FrustumCullingRequest request;
request.vp = transform_data.vp;
render_context.render_view_requests.register_request(static_cast<ViewId>(shadowmap_view0 + i), request);
}
light->set_shadow_info(&shadow_info_);
}
int main(int argc, char **argv) {
#ifdef _OPENMP
printf("ERKALE - Geometry optimization from Hel, OpenMP version, running on %i cores.\n",omp_get_max_threads());
#else
printf("ERKALE - Geometry optimization from Hel, serial version.\n");
#endif
print_copyright();
print_license();
#ifdef SVNRELEASE
printf("At svn revision %s.\n\n",SVNREVISION);
#endif
print_hostname();
if(argc!=2) {
printf("Usage: $ %s runfile\n",argv[0]);
return 0;
}
// Initialize libint
init_libint_base();
// Initialize libderiv
init_libderiv_base();
Timer tprog;
tprog.print_time();
// Parse settings
Settings set;
set.add_scf_settings();
set.add_string("SaveChk","File to use as checkpoint","erkale.chk");
set.add_string("LoadChk","File to load old results from","");
set.add_bool("ForcePol","Force polarized calculation",false);
set.add_bool("FreezeCore","Freeze the atomic cores?",false);
set.add_string("Optimizer","Optimizer to use: CGFR, CGPR, BFGS, BFGS2 (default), SD","BFGS2");
set.add_int("MaxSteps","Maximum amount of geometry steps",256);
set.add_string("Criterion","Convergence criterion to use: LOOSE, NORMAL, TIGHT, VERYTIGHT","NORMAL");
set.add_string("OptMovie","xyz movie to store progress in","optimize.xyz");
set.add_string("Result","File to save optimized geometry in","optimized.xyz");
set.set_string("Logfile","erkale_geom.log");
set.parse(std::string(argv[1]),true);
set.print();
bool verbose=set.get_bool("Verbose");
int maxiter=set.get_int("MaxSteps");
std::string optmovie=set.get_string("OptMovie");
std::string result=set.get_string("Result");
// Interpret optimizer
enum minimizer alg;
std::string method=set.get_string("Optimizer");
if(stricmp(method,"CGFR")==0)
alg=gCGFR;
else if(stricmp(method,"CGPR")==0)
alg=gCGPR;
else if(stricmp(method,"BFGS")==0)
alg=gBFGS;
else if(stricmp(method,"BFGS2")==0)
alg=gBFGS2;
else if(stricmp(method,"SD")==0)
alg=gSD;
else {
ERROR_INFO();
throw std::runtime_error("Unknown optimization method.\n");
}
// Interpret optimizer
enum convergence crit;
method=set.get_string("Criterion");
if(stricmp(method,"LOOSE")==0)
crit=LOOSE;
else if(stricmp(method,"NORMAL")==0)
crit=NORMAL;
else if(stricmp(method,"TIGHT")==0)
crit=TIGHT;
else if(stricmp(method,"VERYTIGHT")==0)
crit=VERYTIGHT;
else {
ERROR_INFO();
throw std::runtime_error("Unknown optimization method.\n");
}
// Redirect output?
std::string logfile=set.get_string("Logfile");
if(stricmp(logfile,"stdout")!=0) {
// Redirect stdout to file
FILE *outstream=freopen(logfile.c_str(),"w",stdout);
if(outstream==NULL) {
ERROR_INFO();
throw std::runtime_error("Unable to redirect output!\n");
} else
fprintf(stderr,"\n");
}
// Read in atoms.
std::string atomfile=set.get_string("System");
const std::vector<atom_t> origgeom=load_xyz(atomfile);
std::vector<atom_t> atoms(origgeom);
// Are any atoms fixed?
std::vector<size_t> dofidx;
for(size_t i=0;i<atoms.size();i++) {
bool fixed=false;
if(atoms[i].el.size()>3)
if(stricmp(atoms[i].el.substr(atoms[i].el.size()-3),"-Fx")==0) {
fixed=true;
atoms[i].el=atoms[i].el.substr(0,atoms[i].el.size()-3);
}
// Add to degrees of freedom
if(!fixed)
dofidx.push_back(i);
}
// Read in basis set
BasisSetLibrary baslib;
std::string basfile=set.get_string("Basis");
baslib.load_gaussian94(basfile);
printf("\n");
// Save to output
save_xyz(atoms,"Initial configuration",optmovie,false);
// Minimizer options
opthelper_t pars;
pars.atoms=atoms;
pars.baslib=baslib;
pars.set=set;
pars.dofidx=dofidx;
/* Starting point */
gsl_vector *x = gsl_vector_alloc (3*dofidx.size());
for(size_t i=0;i<dofidx.size();i++) {
gsl_vector_set(x,3*i,atoms[dofidx[i]].x);
gsl_vector_set(x,3*i+1,atoms[dofidx[i]].y);
gsl_vector_set(x,3*i+2,atoms[dofidx[i]].z);
}
// GSL status
int status;
const gsl_multimin_fdfminimizer_type *T;
gsl_multimin_fdfminimizer *s;
gsl_multimin_function_fdf minimizer;
minimizer.n = x->size;
minimizer.f = calc_E;
minimizer.df = calc_f;
minimizer.fdf = calc_Ef;
minimizer.params = (void *) &pars;
if(alg==gCGFR) {
T = gsl_multimin_fdfminimizer_conjugate_fr;
if(verbose) printf("Using Fletcher-Reeves conjugate gradients.\n");
} else if(alg==gCGPR) {
T = gsl_multimin_fdfminimizer_conjugate_pr;
if(verbose) printf("Using Polak-Ribière conjugate gradients.\n");
} else if(alg==gBFGS) {
T = gsl_multimin_fdfminimizer_vector_bfgs;
if(verbose) printf("Using the BFGS minimizer.\n");
} else if(alg==gBFGS2) {
T = gsl_multimin_fdfminimizer_vector_bfgs2;
if(verbose) printf("Using the BFGS2 minimizer.\n");
} else if(alg==gSD) {
T = gsl_multimin_fdfminimizer_steepest_descent;
if(verbose) printf("Using the steepest descent minimizer.\n");
} else {
ERROR_INFO();
throw std::runtime_error("Unsupported minimizer\n");
}
// Run an initial calculation
double oldE=calc_E(x,minimizer.params);
// Turn off verbose setting
pars.set.set_bool("Verbose",false);
// and load from old checkpoint
pars.set.set_string("LoadChk",pars.set.get_string("SaveChk"));
// Initialize minimizer
s = gsl_multimin_fdfminimizer_alloc (T, minimizer.n);
// Use initial step length of 0.02 bohr, and a line search accuracy
// 1e-1 (recommended in the GSL manual for BFGS)
gsl_multimin_fdfminimizer_set (s, &minimizer, x, 0.02, 1e-1);
// Store old force
arma::mat oldf=interpret_force(s->gradient);
fprintf(stderr,"Geometry optimizer initialized in %s.\n",tprog.elapsed().c_str());
fprintf(stderr,"Entering minimization loop with %s optimizer.\n",set.get_string("Optimizer").c_str());
fprintf(stderr,"%4s %16s %10s %10s %9s %9s %9s %9s %s\n","iter","E","dE","dE/dEproj","disp max","disp rms","f max","f rms", "titer");
std::vector<atom_t> oldgeom(atoms);
bool convd=false;
int iter;
for(iter=1;iter<=maxiter;iter++) {
printf("\nGeometry iteration %i\n",(int) iter);
fflush(stdout);
Timer titer;
status = gsl_multimin_fdfminimizer_iterate (s);
if (status) {
fprintf(stderr,"GSL encountered error: \"%s\".\n",gsl_strerror(status));
break;
}
// New geometry is
std::vector<atom_t> geom=get_atoms(s->x,pars);
// Calculate displacements
double dmax, drms;
get_displacement(geom, oldgeom, dmax, drms);
// Calculate projected change of energy
double dEproj=calculate_projection(geom,oldgeom,oldf,pars.dofidx);
// Actual change of energy is
double dE=s->f - oldE;
// Switch geometries
oldgeom=geom;
// Save old force
// Get forces
double fmax, frms;
get_forces(s->gradient, fmax, frms);
// Save geometry step
char comment[80];
sprintf(comment,"Step %i",(int) iter);
save_xyz(get_atoms(s->x,pars),comment,optmovie,true);
// Check convergence
bool fmaxconv=false, frmsconv=false;
bool dmaxconv=false, drmsconv=false;
switch(crit) {
case(LOOSE):
if(fmax < 2.5e-3)
fmaxconv=true;
if(frms < 1.7e-3)
frmsconv=true;
if(dmax < 1.0e-2)
dmaxconv=true;
if(drms < 6.7e-3)
drmsconv=true;
break;
case(NORMAL):
if(fmax < 4.5e-4)
fmaxconv=true;
if(frms < 3.0e-4)
frmsconv=true;
if(dmax < 1.8e-3)
dmaxconv=true;
if(drms < 1.2e-3)
drmsconv=true;
break;
case(TIGHT):
if(fmax < 1.5e-5)
fmaxconv=true;
if(frms < 1.0e-5)
frmsconv=true;
if(dmax < 6.0e-5)
dmaxconv=true;
if(drms < 4.0e-5)
drmsconv=true;
break;
case(VERYTIGHT):
if(fmax < 2.0e-6)
fmaxconv=true;
if(frms < 1.0e-6)
frmsconv=true;
if(dmax < 6.0e-6)
dmaxconv=true;
if(drms < 4.0e-6)
drmsconv=true;
break;
default:
ERROR_INFO();
throw std::runtime_error("Not implemented!\n");
}
// Converged?
const static char cconv[]=" *";
double dEfrac;
if(dEproj!=0.0)
dEfrac=dE/dEproj;
else
dEfrac=0.0;
fprintf(stderr,"%4d % 16.8f % .3e % .3e %.3e%c %.3e%c %.3e%c %.3e%c %s\n", (int) iter, s->f, dE, dEfrac, dmax, cconv[dmaxconv], drms, cconv[drmsconv], fmax, cconv[fmaxconv], frms, cconv[frmsconv], titer.elapsed().c_str());
fflush(stderr);
convd=dmaxconv && drmsconv && fmaxconv && frmsconv;
if(convd) {
fprintf(stderr,"Converged.\n");
break;
}
// Store old energy
oldE=s->f;
// Store old force
oldf=interpret_force(s->gradient);
}
if(convd)
save_xyz(get_atoms(s->x,pars),"Optimized geometry",result);
gsl_multimin_fdfminimizer_free (s);
gsl_vector_free (x);
if(iter==maxiter && !convd) {
printf("Geometry convergence was not achieved!\n");
}
printf("Running program took %s.\n",tprog.elapsed().c_str());
return 0;
}
