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

History

213 lines (192 loc) · 5.29 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

#include "cg_base.h"

#include <cmath>

#include "source_base/global_function.h"

void CG_Base::setup_cg_grad(const int dim, double *grad, const double *grad0,

double *cg_grad, const double *cg_grad0,

const int &ncggrad, int &flag)

{

ModuleBase::TITLE("CG_Base", "setup_cg_grad");

double gamma = 0.0;

if (ncggrad % 10000 == 0 || flag == 2)

{

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

{

cg_grad[i] = grad[i];

}

else

{

double gp_gp = 0.0; // grad_p.grad_p

double gg = 0.0; // grad.grad

double g_gp = 0.0; // grad_p.grad

double cgp_gp = 0.0; // cg_grad_p.grad_p

double cgp_g = 0.0; // cg_grad_p.grad

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

{

gp_gp += grad0[i] * grad0[i];

gg += grad[i] * grad[i];

g_gp += grad0[i] * grad[i];

cgp_gp += cg_grad0[i] * grad0[i];

cgp_g += cg_grad0[i] * grad[i];

}

const double gamma1 = gg / gp_gp; // FR

const double gamma2 = (gg - g_gp) / gp_gp; // PRP

if (gamma1 < 0.5)

{

gamma = gamma1;

}

else

{

gamma = gamma2;

}

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

{

cg_grad[i] = grad[i] + gamma * cg_grad0[i];

}

void CG_Base::setup_move(const int dim, double *move, double *cg_gradn, const double &trust_radius)

{

ModuleBase::TITLE("CG_Base", "setup_move");

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

{

move[i] = -cg_gradn[i] * trust_radius;

}

void CG_Base::Brent(double &fa, double &fb, double &fc,

double &xa, double &xb, double &xc,

double &best_x, double &xpt)

{

ModuleBase::TITLE("CG_Base", "Brent");

double dmove = 0.0;

double tmp = 0.0;

double k2 = 0.0;

double k1 = 0.0;

double k0 = 0.0;

double xnew1 = 0.0;

double xnew2 = 0.0;

double ecalnew1 = 0.0;

double ecalnew2 = 0.0;

if ((fa * fb) > 0)

{

dmove = (xc * fa - xa * fc) / (fa - fc);

if (dmove > 4 * xc)

{

dmove = 4 * xc;

}

xb = xc;

fb = fc;

}

else

{

k2 = -((fb - fc) / (xb - xc) - (fa - fc) / (xa - xc)) / (xa - xb);

k1 = (fa - fc) / (xa - xc) - k2 * (xa + xc);

k0 = fa - k1 * xa - k2 * xa * xa;

xnew1 = (-k1 - sqrt(k1 * k1 - 4 * k2 * k0)) / (2 * k2);

xnew2 = (-k1 + sqrt(k1 * k1 - 4 * k2 * k0)) / (2 * k2);

if (xnew1 > xnew2)

{

tmp = xnew2;

xnew2 = xnew1;

xnew1 = tmp;

}

ecalnew1 = k2 * xnew1 * xnew1 * xnew1 / 3 + k1 * xnew1 * xnew1 / 2 + k0 * xnew1;

ecalnew2 = k2 * xnew2 * xnew2 * xnew2 / 3 + k1 * xnew2 * xnew2 / 2 + k0 * xnew2;

dmove = xnew1;

if (ecalnew1 > ecalnew2)

{

dmove = xnew2;

}

if (dmove < 0)

{

dmove = 2 * xc;

}

if (fa * fc > 0)

{

xa = xc;

fa = fc;

}

if (fb * fc > 0)

{

xb = xc;

fb = fc;

}

best_x = dmove - xpt;

xpt = dmove;

xc = dmove;

}

void CG_Base::f_cal(const int dim, const double *g0, const double *g1, double &f_value)

{

ModuleBase::TITLE("CG_Base", "f_cal");

double hv0 = 0.0;

double hel = 0.0;

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

{

hel += g0[i] * g1[i];

hv0 += g0[i] * g0[i];

}

f_value = hel / sqrt(hv0);

}

void CG_Base::third_order(const double &e0, const double &e1,

const double &fa, const double &fb,

const double x, double &best_x)

{

ModuleBase::TITLE("CG_Base", "third_order");

double k3 = 0.0;

double k2 = 0.0;

double k1 = 0.0;

double dmoveh = 0.0;

double dmove1 = 0.0;

double dmove2 = 0.0;

double dmove = 0.0;

double ecal1 = 0.0;

double ecal2 = 0.0;

k3 = 3 * ((fb + fa) * x - 2 * (e1 - e0)) / (x * x * x);

k2 = (fb - fa) / x - k3 * x;

k1 = fa;

dmoveh = x * fb / (fa - fb);

dmove1 = -k2 * (1 - sqrt(1 - 4 * k1 * k3 / (k2 * k2))) / (2 * k3);

dmove2 = -k2 * (1 + sqrt(1 - 4 * k1 * k3 / (k2 * k2))) / (2 * k3);

if ((std::abs(k3 / k1) < 0.01) || ((k1 * k3 / (k2 * k2)) >= 0.25))

{

dmove = dmoveh;

}

else

{

dmove1 = -k2 * (1 - sqrt(1 - 4 * k1 * k3 / (k2 * k2))) / (2 * k3);

dmove2 = -k2 * (1 + sqrt(1 - 4 * k1 * k3 / (k2 * k2))) / (2 * k3);

ecal1 = k3 * dmove1 * dmove1 * dmove1 / 3 + k2 * dmove1 * dmove1 / 2 + k1 * dmove1;

ecal2 = k3 * dmove2 * dmove2 * dmove2 / 3 + k2 * dmove2 * dmove2 / 2 + k1 * dmove2;

if (ecal2 > ecal1)

{

dmove = dmove1 - x;

}

else

{

dmove = dmove2 - x;

}

if (k3 < 0)

{

dmove = dmoveh;

}

best_x = dmove;

}

void CG_Base::normalize(const int dim, double *cg_gradn, const double *cg_grad)

{

ModuleBase::TITLE("CG_Base", "normalize");

double norm = 0.0;

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

{

norm += pow(cg_grad[i], 2);

}

norm = sqrt(norm);

if (norm != 0.0)

{

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

{

cg_gradn[i] = cg_grad[i] / norm;

}

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

Uh oh!

Expand file tree

Breadcrumbs

cg_base.cpp

Latest commit

History

Breadcrumbs

cg_base.cpp

File metadata and controls