abacus-develop/source/source_relax/relax_driver.cpp at develop · deepmodeling/abacus-develop · GitHub

History

358 lines (318 loc) · 12.9 KB

Raw

100

101

102

103

104

105

106

107

108

109

110

111

112

113

114

115

116

117

118

119

120

121

122

123

124

125

126

127

128

129

130

131

132

133

134

135

136

137

138

139

140

141

142

143

144

145

146

147

148

149

150

151

152

153

154

155

156

157

158

159

160

161

162

163

164

165

166

167

168

169

170

171

172

173

174

175

176

177

178

179

180

181

182

183

184

185

186

187

188

189

190

191

192

193

194

195

196

197

198

199

200

201

202

203

204

205

206

207

208

209

210

211

212

213

214

215

216

217

218

219

220

221

222

223

224

225

226

227

228

229

230

231

232

233

234

235

236

237

238

239

240

241

242

243

244

245

246

247

248

249

250

251

252

253

254

255

256

257

258

259

260

261

262

263

264

265

266

267

268

269

270

271

272

273

274

275

276

277

278

279

280

281

282

283

284

285

286

287

288

289

290

291

292

293

294

295

296

297

298

299

300

301

302

303

304

305

306

307

308

309

310

311

312

313

314

315

316

317

318

319

320

321

322

323

324

325

326

327

328

329

330

331

332

333

334

335

336

337

338

339

340

341

342

343

344

345

346

347

348

349

350

351

352

353

354

355

356

357

358

#include "relax_driver.h"

#include "source_base/formatter.h"

#include "source_base/global_file.h"

#include "source_base/version.h"

#include "source_cell/cif_io.h"

#include "source_io/module_json/output_info.h"

#include "source_io/module_output/output_log.h"

#include "source_io/module_output/print_info.h"

#include "source_base/module_out/read_exit_file.h"

#include "source_io/module_parameter/parameter.h"

#include "source_cell/print_cell.h"

#include <ctime>

void Relax_Driver::relax_driver(

ModuleESolver::ESolver* p_esolver,

UnitCell& ucell,

const Input_para& inp,

std::ofstream& ofs_running)

{

ModuleBase::TITLE("Relax_Driver", "relax_driver");

ModuleBase::timer::start("Relax_Driver", "relax_driver");

this->init_relax(ucell.nat, inp);

// steps[0]: istep (main iteration step)

// steps[1]: force_step

// steps[2]: stress_step

std::vector<int> steps = {0, 1, 1};

// Main iteration loop for relaxation calculations

// For scf/nscf calculations, relax_step returns true immediately,

// so the loop exits after one iteration

double etot = 0.0;

ModuleBase::matrix stress(3, 3);

while (steps[0] < inp.relax_nmax)

{

ModuleBase::matrix force(ucell.nat, 3);

this->iter_info(steps, inp);

this->esolve(steps[0], p_esolver, ucell, inp, force, stress, etot);

this->stru_out(steps[0], ucell, inp, etot, stress);

bool converged = this->relax_step(steps, p_esolver, ucell, inp, force, stress, etot, ofs_running);

this->json_out(p_esolver, ucell, inp, force, stress);

// Check stop conditions

if (converged)

{

// Relaxation converged, exit loop immediately

break;

}

else if (ModuleIO::read_exit_file(GlobalV::MY_RANK, "EXIT", ofs_running))

{

// EXIT file detected, exit loop

break;

}

++steps[0];

}

this->final_out(steps[0], ucell, inp, etot, stress);

ModuleBase::timer::end("Relax_Driver", "relax_driver");

return;

}

void Relax_Driver::init_relax(const int nat, const Input_para& inp)

{

if (inp.calculation == "relax" || inp.calculation == "cell-relax")

{

if (!inp.uses_simultaneous_relaxation())

{

this->rl_old.init_relax(nat, inp);

}

else

{

this->rl.init_relax(nat, inp);

}

void Relax_Driver::iter_info(const std::vector<int>& steps, const Input_para& inp)

{

if (inp.out_level == "ie"

&& (inp.calculation == "relax"

|| inp.calculation == "cell-relax"

|| inp.calculation == "scf"

|| inp.calculation == "nscf")

&& (inp.esolver_type != "lr"))

{

ModuleIO::print_screen(steps[2], steps[1], steps[0]+1);

}

#ifdef __RAPIDJSON

Json::init_output_array_obj();

#endif

}

void Relax_Driver::esolve(const int istep,

ModuleESolver::ESolver* p_esolver,

UnitCell& ucell,

const Input_para& inp,

ModuleBase::matrix& force,

ModuleBase::matrix& stress,

double& etot)

{

p_esolver->runner(ucell, istep);

etot = p_esolver->cal_energy();

if (inp.cal_force)

{

p_esolver->cal_force(ucell, force);

}

if (inp.cal_stress)

{

p_esolver->cal_stress(ucell, stress);

}

bool Relax_Driver::relax_step(std::vector<int>& steps,

ModuleESolver::ESolver* p_esolver,

UnitCell& ucell,

const Input_para& inp,

const ModuleBase::matrix& force,

const ModuleBase::matrix& stress,

const double etot,

std::ofstream& ofs_running)

{

// Guard: For non-relaxation calculations (scf, nscf, etc.), return true immediately

// to ensure the main loop exits after one iteration. This provides robustness

// even if relax_nmax is set to a large value.

if (inp.calculation != "relax" && inp.calculation != "cell-relax")

{

return true;

}

bool converged = false;

if (inp.uses_simultaneous_relaxation())

{

converged = this->rl.relax_step(ucell, force, stress, etot, ofs_running);

// stress step +1

steps[2]++;

// fix force step to 1

steps[1] = 1;

}

else

{

converged = this->rl_old.relax_step(steps[0]+1, etot, ucell, force,

stress, steps[1], steps[2], ofs_running);

}

ModuleIO::output_after_relax(converged, p_esolver->conv_esolver, ofs_running);

return converged;

}

void Relax_Driver::stru_out(const int istep, UnitCell& ucell, const Input_para& inp, const double etot, const ModuleBase::matrix& stress)

{

// Guard: only output structure files for relaxation calculations

if (inp.calculation != "relax" && inp.calculation != "cell-relax")

{

return;

}

// out_stru: -1 no output, 0 final only, 1 STRU format, 2 CIF format

// For -1 and 0, no per-step structure output

if (inp.out_stru <= 0)

{

return;

}

// cache global parameters to reduce repeated PARAM access

const std::string& out_dir = PARAM.globalv.global_out_dir;

const bool deepks_setorb = PARAM.globalv.deepks_setorb;

// Build header comment with version, timestamp, energy and stress

std::time_t now = std::time(nullptr);

char time_buf[64];

std::strftime(time_buf, sizeof(time_buf), "%Y-%m-%d %H:%M:%S", std::localtime(&now));

std::string header = FmtCore::format("# ABACUS version: %s\n# Written at %s\n# RELAX STEP %d, Energy: %.8f eV\n",

VERSION,

time_buf,

istep + 1,

etot * ModuleBase::Ry_to_eV);

// stress in kbar: Ry/Bohr^3 -> kbar, 3 rows

const double stress_transform = ModuleBase::RYDBERG_SI

/ (ModuleBase::BOHR_RADIUS_SI * ModuleBase::BOHR_RADIUS_SI * ModuleBase::BOHR_RADIUS_SI)

* 1.0e-8;

for (int i = 0; i < 3; i++)

{

header += FmtCore::format("# Stress (kbar): %.6f %.6f %.6f\n",

stress(i, 0) * stress_transform,

stress(i, 1) * stress_transform,

stress(i, 2) * stress_transform);

}

bool need_orb = inp.basis_type == "pw";

need_orb = need_orb && inp.init_wfc.substr(0, 3) == "nao";

need_orb = need_orb || inp.basis_type == "lcao";

need_orb = need_orb || inp.basis_type == "lcao_in_pw";

const bool freq_ok = (inp.out_freq_ion > 0 && istep % inp.out_freq_ion == 0);

// STRU_NOW: overwrite each step (for out_stru 1 and 2)

if (inp.out_stru == 1)

{

unitcell::print_stru_file(ucell,

ucell.atoms,

ucell.latvec,

out_dir + "STRU_NOW",

header,

inp.nspin,

true,

inp.calculation == "md",

inp.out_mul,

need_orb,

deepks_setorb,

GlobalV::MY_RANK);

}

else if (inp.out_stru == 2)

{

ModuleIO::CifParser::write(out_dir + "STRU_NOW.cif",

ucell,

header,

"data_?",

GlobalV::MY_RANK);

}

// Numbered files per out_freq_ion (for out_stru 1 and 2 only)

if (freq_ok)

{

if (inp.out_stru == 1)

{

unitcell::print_stru_file(ucell,

ucell.atoms,

ucell.latvec,

out_dir + "STRU" + std::to_string(istep + 1),

header,

inp.nspin,

true,

inp.calculation == "md",

inp.out_mul,

need_orb,

deepks_setorb,

GlobalV::MY_RANK);

}

else if (inp.out_stru == 2)

{

ModuleIO::CifParser::write(out_dir + "STRU" + std::to_string(istep + 1) + ".cif",

ucell,

header,

"data_?",

GlobalV::MY_RANK);

}

void Relax_Driver::json_out(ModuleESolver::ESolver* p_esolver, UnitCell& ucell, const Input_para& inp, const ModuleBase::matrix& force, const ModuleBase::matrix& stress)

{

#ifdef __RAPIDJSON

Json::add_output_energy(p_esolver->cal_energy() * ModuleBase::Ry_to_eV);

double unit_transform = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI, 3) * 1.0e-8;

double fac = ModuleBase::Ry_to_eV / 0.529177;

Json::add_output_cell_coo_stress_force(&ucell, force, fac, stress, unit_transform);

#endif

}

void Relax_Driver::final_out(const int istep, UnitCell& ucell, const Input_para& inp, const double etot, const ModuleBase::matrix& stress)

{

if (inp.calculation != "relax" && inp.calculation != "cell-relax")

{

return;

}

// out_stru: 0 no output, 1 STRU format, 2 CIF format

// 1: write STRU_FINAL; 2: write STRU_FINAL.cif

if (inp.out_stru == 1 || inp.out_stru == 2)

{

// cache global parameters to reduce repeated PARAM access

const std::string& out_dir = PARAM.globalv.global_out_dir;

const bool deepks_setorb = PARAM.globalv.deepks_setorb;

// Build header comment for STRU_FINAL

std::time_t now = std::time(nullptr);

char time_buf[64];

std::strftime(time_buf, sizeof(time_buf), "%Y-%m-%d %H:%M:%S", std::localtime(&now));

std::string header = FmtCore::format("# ABACUS version: %s\n# Written at %s\n# RELAX STEP %d (FINAL), Energy: %.8f eV\n",

VERSION,

time_buf,

istep + 1,

etot * ModuleBase::Ry_to_eV);

const double stress_transform = ModuleBase::RYDBERG_SI

/ (ModuleBase::BOHR_RADIUS_SI * ModuleBase::BOHR_RADIUS_SI * ModuleBase::BOHR_RADIUS_SI)

* 1.0e-8;

for (int i = 0; i < 3; i++)

{

header += FmtCore::format("# Stress (kbar): %.6f %.6f %.6f\n",

stress(i, 0) * stress_transform,

stress(i, 1) * stress_transform,

stress(i, 2) * stress_transform);

}

if (inp.out_stru == 1)

{

bool need_orb = inp.basis_type == "pw";

need_orb = need_orb && inp.init_wfc.substr(0, 3) == "nao";

need_orb = need_orb || inp.basis_type == "lcao";

need_orb = need_orb || inp.basis_type == "lcao_in_pw";

unitcell::print_stru_file(ucell,

ucell.atoms,

ucell.latvec,

out_dir + "STRU_FINAL",

header,

inp.nspin,

true,

inp.calculation == "md",

inp.out_mul,

need_orb,

deepks_setorb,

GlobalV::MY_RANK);

}

else if (inp.out_stru == 2)

{

ModuleIO::CifParser::write(out_dir + "STRU_FINAL.cif",

ucell,

header,

"data_?",

GlobalV::MY_RANK);

}

if (istep == inp.relax_nmax)

{

std::cout << "\n ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" << std::endl;

std::cout << " Geometry relaxation stops here due to reaching the maximum " << std::endl;

std::cout << " relaxation steps. More steps are needed to converge the results " << std::endl;

std::cout << " ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" << std::endl;

}

else

{

std::cout << "\n ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" << std::endl;

std::cout << " Geometry relaxation thresholds are reached within " << istep << " steps." << std::endl;

std::cout << " ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" << std::endl;

}

if (inp.relax_nmax == 0)

{

std::cout << "-----------------------------------------------" << std::endl;

std::cout << " relax_nmax = 0, DRY RUN TEST SUCCEEDS :)" << std::endl;

std::cout << "-----------------------------------------------" << std::endl;

}

abacus-develop/source/source_relax/relax_driver.cpp at develop · deepmodeling/abacus-develop · GitHub

Uh oh!

Expand file tree

Breadcrumbs

relax_driver.cpp

Latest commit

History

Breadcrumbs

relax_driver.cpp

File metadata and controls