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dyzhengdyzheng
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Merge pull request #103 from PeizeLin/develop
1. optimize Write_Wfc_Realspace::write_charge_realspace_1()
2 parents 9c6c510 + 52211c4 commit 5ab1c26

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5 files changed

+80
-59
lines changed

5 files changed

+80
-59
lines changed

‎source/src_io/read_txt_input_process.cpp‎

Lines changed: 1 addition & 28 deletions
Original file line numberDiff line numberDiff line change
@@ -8,12 +8,8 @@
88
#include "src_io/read_txt_tools.h"
99
#include "module_base/global_variable.h"
1010

11-
#include <mpi.h>
12-
#include <sstream>
13-
1411
#ifdef USE_CEREAL_SERIALIZATION
1512
#include "src_lcao/serialization_cereal.h"
16-
#include <cereal/archives/binary.hpp>
1713
#endif
1814

1915
namespace Read_Txt_Input
@@ -130,30 +126,7 @@ namespace Read_Txt_Input
130126
void Input_Process::bcast()
131127
{
132128
#ifdef USE_CEREAL_SERIALIZATION
133-
if(GlobalV::MY_RANK==0)
134-
{
135-
std::stringstream ss;
136-
{
137-
cereal::BinaryOutputArchive ar(ss);
138-
ar(this->input.list);
139-
}
140-
const int size = ss.str().size();
141-
MPI_Bcast( const_cast<int*>(&size), 1, MPI_INT, 0, MPI_COMM_WORLD );
142-
MPI_Bcast( const_cast<char*>(ss.str().c_str()), size, MPI_CHAR, 0, MPI_COMM_WORLD );
143-
}
144-
else
145-
{
146-
int size;
147-
MPI_Bcast( &size, 1, MPI_INT, 0, MPI_COMM_WORLD );
148-
std::vector<char> c(size);
149-
MPI_Bcast( c.data(), size, MPI_CHAR, 0, MPI_COMM_WORLD );
150-
std::stringstream ss;
151-
ss.rdbuf()->pubsetbuf(c.data(),size);
152-
{
153-
cereal::BinaryInputArchive ar(ss);
154-
ar(this->input.list);
155-
}
156-
}
129+
ModuleBase::bcast_data_cereal(this->input.list, MPI_COMM_WORLD, 0);
157130
#else
158131
#error Input_Process::bcast() needs cereal
159132
#endif

‎source/src_io/read_txt_input_process_global.cpp‎

Lines changed: 5 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -1,3 +1,8 @@
1+
//=======================
2+
// AUTHOR : Peize Lin
3+
// DATE : 2021-12-13
4+
//=======================
5+
16
#include "read_txt_input_process.h"
27

38
namespace Read_Txt_Input

‎source/src_io/read_txt_stru.cpp‎

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -79,7 +79,6 @@ namespace Read_Txt_Stru
7979
atoms_info.push_back(std::move(atom0));
8080
atoms_info.insert(atoms_info.end(), stru_one.begin()+1, stru_one.end());
8181
}
82-
8382
}
8483
else
8584
{

‎source/src_io/write_wfc_realspace.cpp‎

Lines changed: 8 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -6,6 +6,7 @@
66
#include "write_wfc_realspace.h"
77
#include "src_pw/global.h"
88
#include "module_base/tool_title.h"
9+
#include "module_base/timer.h"
910
#include <fstream>
1011
#include <stdexcept>
1112
#include <cstdlib>
@@ -18,6 +19,7 @@ namespace Write_Wfc_Realspace
1819
void write_wfc_realspace_1(const ModuleBase::ComplexMatrix*const wfc_g, const std::string &folder_name)
1920
{
2021
ModuleBase::TITLE("Write_Wfc_Realspace", "write_wfc_realspace_1");
22+
ModuleBase::timer::tick("Write_Wfc_Realspace", "write_wfc_realspace_1");
2123

2224
const string outdir = GlobalV::global_out_dir + folder_name + "/";
2325
const std::string command0 = "test -d " + outdir + " || mkdir " + outdir;
@@ -54,6 +56,7 @@ namespace Write_Wfc_Realspace
5456
#ifdef __MPI
5557
MPI_Waitall( mpi_requests.size(), mpi_requests.data(), MPI_STATUSES_IGNORE );
5658
#endif
59+
ModuleBase::timer::tick("Write_Wfc_Realspace", "write_wfc_realspace_1");
5760
}
5861
// processes output pipeline:
5962
//
@@ -71,13 +74,15 @@ namespace Write_Wfc_Realspace
7174
// Output: wfc_r[ir]
7275
std::vector<std::complex<double>> cal_wfc_r(const ModuleBase::ComplexMatrix &wfc_g, const int ik, const int ib)
7376
{
77+
ModuleBase::timer::tick("Write_Wfc_Realspace", "cal_wfc_r");
7478
ModuleBase::GlobalFunc::ZEROS(GlobalC::UFFT.porter, GlobalC::pw.nrxx);
7579
std::vector<std::complex<double>> wfc_r(GlobalC::pw.nrxx);
7680
for(int ig=0; ig<GlobalC::kv.ngk[ik]; ++ig)
7781
GlobalC::UFFT.porter[ GlobalC::pw.ig2fftw[GlobalC::wf.igk(ik,ig)] ] = wfc_g(ib,ig);
7882
GlobalC::pw.FFT_wfc.FFT3D(GlobalC::UFFT.porter,1);
7983
for(int ir=0; ir<GlobalC::pw.nrxx; ++ir)
8084
wfc_r[ir] = GlobalC::UFFT.porter[ir];
85+
ModuleBase::timer::tick("Write_Wfc_Realspace", "cal_wfc_r");
8186
return wfc_r;
8287
}
8388

@@ -90,6 +95,7 @@ namespace Write_Wfc_Realspace
9095
void write_charge_realspace_1(const std::vector<double> &chg_r, const std::string &file_name)
9196
#endif
9297
{
98+
ModuleBase::timer::tick("Write_Wfc_Realspace", "write_charge_realspace_1");
9399
std::ofstream ofs;
94100

95101
#ifdef __MPI
@@ -140,7 +146,7 @@ namespace Write_Wfc_Realspace
140146
const int ir = (ix*GlobalC::pw.ncy+iy)*GlobalC::pw.nczp+iz;
141147
ofs<<chg_r[ir]<<" ";
142148
}
143-
ofs<<std::endl;
149+
ofs<<"\n";
144150
}
145151
}
146152
ofs.close();
@@ -156,5 +162,6 @@ namespace Write_Wfc_Realspace
156162
mpi_request = MPI_REQUEST_NULL;
157163
}
158164
#endif
165+
ModuleBase::timer::tick("Write_Wfc_Realspace", "write_charge_realspace_1");
159166
}
160167
};

‎source/src_lcao/serialization_cereal.h‎

Lines changed: 66 additions & 29 deletions
Original file line numberDiff line numberDiff line change
@@ -21,42 +21,79 @@ template<class Archive, typename T> void serialize( Archive & ar, Abfs::Vector3_
2121

2222
namespace ModuleBase
2323
{
24+
template<class Archive, typename T> void serialize( Archive & ar, Vector3<T> & v ){ ar(v.x); ar(v.y); ar(v.z); }
2425

25-
template<class Archive, typename T> void serialize( Archive & ar, Vector3<T> & v ){ ar(v.x); ar(v.y); ar(v.z); }
26-
27-
template<class Archive> void save( Archive & ar, const matrix & m )
28-
{
29-
ar(m.nr); ar(m.nc);
30-
ar(cereal::binary_data(m.c, m.nr*m.nc*sizeof(double)));
31-
}
32-
template<class Archive> void load( Archive & ar, matrix & m )
33-
{
34-
int nr, nc;
35-
ar(nr); ar(nc);
36-
m.create(nr,nc);
37-
ar(cereal::binary_data(m.c, m.nr*m.nc*sizeof(double)));
38-
}
26+
template<class Archive> void save( Archive & ar, const matrix & m )
27+
{
28+
ar(m.nr); ar(m.nc);
29+
ar(cereal::binary_data(m.c, m.nr*m.nc*sizeof(double)));
30+
}
31+
template<class Archive> void load( Archive & ar, matrix & m )
32+
{
33+
int nr, nc;
34+
ar(nr); ar(nc);
35+
m.create(nr,nc);
36+
ar(cereal::binary_data(m.c, m.nr*m.nc*sizeof(double)));
37+
}
3938
}
4039

4140
namespace Read_Txt_Input
4241
{
43-
template<class Archive> void Input_Value::serialize( Archive & ar )
44-
{
45-
ar( this->b );
46-
ar( this->i );
47-
ar( this->d );
48-
ar( this->s );
42+
template<class Archive> void Input_Value::serialize( Archive & ar )
43+
{
44+
ar( this->b );
45+
ar( this->i );
46+
ar( this->d );
47+
ar( this->s );
48+
}
49+
template<class Archive> void Input_Item::serialize( Archive & ar )
50+
{
51+
ar( this->annotation );
52+
ar( this->values );
53+
ar( this->values_type );
54+
ar( this->label );
55+
ar( this->values_size_read );
56+
ar( this->values_size_lower_limit );
57+
ar( this->values_size_upper_limit );
58+
}
4959
}
50-
template<class Archive> void Input_Item::serialize( Archive & ar )
60+
61+
62+
63+
#include <mpi.h>
64+
#include <sstream>
65+
66+
namespace ModuleBase
5167
{
52-
ar( this->annotation );
53-
ar( this->values );
54-
ar( this->values_type );
55-
ar( this->label );
56-
ar( this->values_size_read );
57-
ar( this->values_size_lower_limit );
58-
ar( this->values_size_upper_limit );
59-
}
68+
template<typename T>
69+
void bcast_data_cereal(T &data, const MPI_Comm &mpi_comm, const int &rank_bcast)
70+
{
71+
int my_rank; MPI_Comm_rank( mpi_comm, &my_rank );
72+
if(my_rank==rank_bcast)
73+
{
74+
std::stringstream ss;
75+
{
76+
cereal::BinaryOutputArchive ar(ss);
77+
ar(data);
78+
}
79+
const int size = ss.str().size();
80+
MPI_Bcast( const_cast<int*>(&size), 1, MPI_INT, rank_bcast, mpi_comm );
81+
MPI_Bcast( const_cast<char*>(ss.str().c_str()), size, MPI_CHAR, rank_bcast, mpi_comm );
82+
}
83+
else
84+
{
85+
int size;
86+
MPI_Bcast( &size, 1, MPI_INT, rank_bcast, mpi_comm );
87+
std::vector<char> c(size);
88+
MPI_Bcast( c.data(), size, MPI_CHAR, rank_bcast, mpi_comm );
89+
std::stringstream ss;
90+
ss.rdbuf()->pubsetbuf(c.data(),size);
91+
{
92+
cereal::BinaryInputArchive ar(ss);
93+
ar(data);
94+
}
95+
}
96+
}
6097
}
6198

6299
#endif

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