abacus-develop/source/source_hamilt/operator.cpp at develop · deepmodeling/abacus-develop · GitHub

History

226 lines (203 loc) · 6.99 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

#include "operator.h"

#include "source_base/timer.h"

#include "source_base/tool_quit.h"

using namespace hamilt;

template <typename T, typename Device>

Operator<T, Device>::Operator()

{

}

template <typename T, typename Device>

Operator<T, Device>::~Operator()

{

if (this->hpsi != nullptr)

{

delete this->hpsi;

}

Operator* last = this->next_op;

Operator* last_sub = this->next_sub_op;

while (last != nullptr || last_sub != nullptr)

{

if (last_sub != nullptr)

{ // delete sub_chain first

Operator* node_delete = last_sub;

last_sub = last_sub->next_sub_op;

node_delete->next_sub_op = nullptr;

delete node_delete;

}

else

{ // delete main chain if sub_chain is deleted

Operator* node_delete = last;

last_sub = last->next_sub_op;

node_delete->next_sub_op = nullptr;

last = last->next_op;

node_delete->next_op = nullptr;

delete node_delete;

}

template <typename T, typename Device>

typename Operator<T, Device>::hpsi_info Operator<T, Device>::hPsi(hpsi_info& input) const

{

using syncmem_op = base_device::memory::synchronize_memory_op<T, Device, Device>;

auto psi_input = std::get<0>(input);

std::tuple<const T*, int> psi_info = psi_input->to_range(std::get<1>(input));

int nbands = std::get<1>(psi_info);

T* tmhpsi = this->get_hpsi(input);

const T* tmpsi_in = std::get<0>(psi_info);

// if range in hpsi_info is illegal, the first return of to_range() would be nullptr

if (tmpsi_in == nullptr)

{

ModuleBase::WARNING_QUIT("Operator", "please choose correct range of psi for hPsi()!");

}

// if in_place, copy temporary hpsi to target hpsi_pointer, then delete hpsi and new a wrapper for return

T* hpsi_pointer = std::get<2>(input);

if (this->in_place)

{

syncmem_op()(hpsi_pointer, this->hpsi->get_pointer(), this->hpsi->size());

delete this->hpsi;

this->hpsi = new psi::Psi<T, Device>(hpsi_pointer,

nbands / psi_input->get_npol(),

psi_input->get_nbasis(),

true);

}

auto call_act = [&, this](const Operator* op, const bool& is_first_node) -> void {

// a "psi" with the bands of needed range

psi::Psi<T, Device> psi_wrapper(const_cast<T*>(tmpsi_in),

nbands,

psi_input->get_nbasis(),

true);

switch (op->get_act_type())

{

case 2:

op->act(psi_wrapper, *this->hpsi, nbands);

break;

default:

op->act(nbands,

psi_input->get_nbasis(),

psi_input->get_npol(),

tmpsi_in,

this->hpsi->get_pointer(),

psi_input->get_current_nbas(),

is_first_node);

break;

}

};

ModuleBase::timer::start("Operator", "hPsi");

call_act(this, true); // first node

Operator* node((Operator*)this->next_op);

while (node != nullptr)

{

call_act(node, false); // other nodes

node = (Operator*)(node->next_op);

}

ModuleBase::timer::end("Operator", "hPsi");

return hpsi_info(this->hpsi, psi::Range(1, 0, 0, nbands / psi_input->get_npol()), hpsi_pointer);

}

template <typename T, typename Device>

void Operator<T, Device>::init(const int ik_in)

{

this->ik = ik_in;

if (this->next_op != nullptr)

{

this->next_op->init(ik_in);

}

template <typename T, typename Device>

void Operator<T, Device>::add(Operator* next)

{

if (next == nullptr)

{

return;

}

next->is_first_node = false;

if (next->next_op != nullptr)

{

this->add(next->next_op);

}

Operator* last = this;

// loop to end of the chain

while (last->next_op != nullptr)

{

if (next->cal_type == last->cal_type)

{

break;

}

last = last->next_op;

}

if (next->cal_type == last->cal_type)

{

// insert next to sub chain of current node

Operator* sub_last = last;

while (sub_last->next_sub_op != nullptr)

{

sub_last = sub_last->next_sub_op;

}

sub_last->next_sub_op = next;

return;

}

else

{

last->next_op = next;

}

template <typename T, typename Device>

T* Operator<T, Device>::get_hpsi(const hpsi_info& info) const

{

const int nbands_range = (std::get<1>(info).range_2 - std::get<1>(info).range_1 + 1);

// in_place call of hPsi, hpsi inputs as new psi,

// create a new hpsi and delete old hpsi later

T* hpsi_pointer = std::get<2>(info);

const T* psi_pointer = std::get<0>(info)->get_pointer();

if (this->hpsi != nullptr)

{

delete this->hpsi;

this->hpsi = nullptr;

}

if (!hpsi_pointer)

{

ModuleBase::WARNING_QUIT("Operator::hPsi", "hpsi_pointer can not be nullptr");

}

else if (hpsi_pointer == psi_pointer)

{

this->in_place = true;

// this->hpsi = new psi::Psi<T, Device>(std::get<0>(info)[0], 1, nbands_range);

this->hpsi = new psi::Psi<T, Device>(1,

nbands_range,

std::get<0>(info)->get_nbasis(),

true);

}

else

{

this->in_place = false;

this->hpsi = new psi::Psi<T, Device>(hpsi_pointer,

nbands_range,

std::get<0>(info)->get_nbasis(),

true);

}

hpsi_pointer = this->hpsi->get_pointer();

size_t total_hpsi_size = nbands_range * this->hpsi->get_nbasis();

// ModuleBase::GlobalFunc::ZEROS(hpsi_pointer, total_hpsi_size);

// denghui replaced at 20221104

// set_memory_op()(this->ctx, hpsi_pointer, 0, total_hpsi_size);

return hpsi_pointer;

}

namespace hamilt

{

template class Operator<float, base_device::DEVICE_CPU>;

template class Operator<std::complex<float>, base_device::DEVICE_CPU>;

template class Operator<double, base_device::DEVICE_CPU>;

template class Operator<std::complex<double>, base_device::DEVICE_CPU>;

#if ((defined __CUDA) || (defined __ROCM))

template class Operator<float, base_device::DEVICE_GPU>;

template class Operator<std::complex<float>, base_device::DEVICE_GPU>;

template class Operator<double, base_device::DEVICE_GPU>;

template class Operator<std::complex<double>, base_device::DEVICE_GPU>;

#endif

} // namespace hamilt

abacus-develop/source/source_hamilt/operator.cpp at develop · deepmodeling/abacus-develop · GitHub

Uh oh!

Expand file tree

Breadcrumbs

operator.cpp

Latest commit

History

Breadcrumbs

operator.cpp

File metadata and controls