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< build >
add distributeg_method2.cpp, in which we sort sticks in the order of ixy increasing, evenly distribute them into cores, in spite of the different number of planewaves on each core. < test > add unit test for distributeg_method2, now they work well. < range > moudule_pw
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-561
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9 files changed

+1200
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‎source/module_pw/pw_basis.h‎

Lines changed: 15 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -88,7 +88,8 @@ class PW_Basis
8888

8989
//distribute plane waves to different processors
9090
void distribution_method1(); // x varies fast
91-
// void distribution_method2(); // y varies fast
91+
void distribution_method2(); // sticks sorted according to ixy
92+
// void distribution_method3(); // y varies fast
9293

9394
void collect_local_pw();
9495

@@ -118,16 +119,19 @@ class PW_Basis
118119
int* st_length2D, // the number of planewaves that belong to the stick located on (x, y).
119120
int* st_bottom2D // the z-coordinate of the bottom of stick on (x, y).
120121
);
122+
void get_ig2isz_is2ixy(
123+
int* st_bottom, // minimum z of stick, stored in 1d array with tot_nst elements.
124+
int* st_length // the stick on (x, y) consists of st_length[x*ny+y] planewaves.
125+
);
126+
// for distributeg_method1
121127
void collect_st(
122128
int* st_length2D, // the number of planewaves that belong to the stick located on (x, y), stored in 2d x-y plane.
123129
int* st_bottom2D, // the z-coordinate of the bottom of stick on (x, y), stored in 2d x-y plane.
124130
int* st_i, // x or x + nx (if x < 0) of stick.
125131
int* st_j, // y or y + ny (if y < 0) of stick.
126132
int* st_length // number of planewaves in stick, stored in 1d array with tot_nst elements.
127133
);
128-
// for distributeg_method1
129134
void divide_sticks(
130-
const int tot_npw, // total number of planewaves.
131135
int* st_i, // x or x + nx (if x < 0) of stick.
132136
int* st_j, // y or y + ny (if y < 0) of stick.
133137
int* st_length, // the stick on (x, y) consists of st_length[x*ny+y] planewaves.
@@ -138,11 +142,15 @@ class PW_Basis
138142
int* st_i, // x or x + nx (if x < 0) of stick.
139143
int* st_j // y or y + ny (if y < 0) of stick.
140144
);
141-
void get_ig2isz_is2ixy(
142-
int* st_bottom, // minimum z of stick, stored in 1d array with tot_nst elements.
143-
int* st_length // the stick on (x, y) consists of st_length[x*ny+y] planewaves.
144-
);
145145
// for distributeg_method2
146+
void divide_sticks2(
147+
int* nst_per // number of sticks on each core.
148+
);
149+
void create_maps(
150+
int* st_length2D, // the number of planewaves that belong to the stick located on (x, y), stored in 2d x-y plane.
151+
int* npw_per // number of planewaves on each core.
152+
);
153+
// for distributeg_method3
146154
// void divide_sticks2(
147155
// const int tot_npw, // total number of planewaves.
148156
// int* st_i, // x or x + nx (if x < 0) of stick.

‎source/module_pw/pw_distributeg.cpp‎

Lines changed: 125 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -1,5 +1,6 @@
11
#include "pw_basis.h"
22
#include "../module_base/tool_quit.h"
3+
#include "../module_base/global_function.h"
34
#include <iostream>
45

56
namespace ModulePW
@@ -15,14 +16,134 @@ void PW_Basis::distribute_g()
1516
{
1617
this->distribution_method1();
1718
}
18-
// else if(this->distribution_type == 2)
19-
// {
20-
// this->distribution_method2();
21-
// }
19+
else if(this->distribution_type == 2)
20+
{
21+
this->distribution_method2();
22+
}
2223
else
2324
{
2425
ModuleBase::WARNING_QUIT("divide", "No such division type.");
2526
}
2627
return;
2728
}
29+
30+
//
31+
// (1) We count the total number of planewaves (tot_npw) and sticks (this->nstot) here.
32+
// Meanwhile, we record the number of planewaves on (x, y) in st_length2D, and store the smallest z-coordinate of each stick in st_bottom2D,
33+
// so that we can scan a much smaller area in step(2).
34+
// known: nx, ny, nz, ggecut, GGT
35+
// output: tot_npw, this->nstot, st_length2D, st_bottom2D
36+
//
37+
void PW_Basis::count_pw_st(
38+
int &tot_npw, // total number of planewaves.
39+
int* st_length2D, // the number of planewaves that belong to the stick located on (x, y).
40+
int* st_bottom2D // the z-coordinate of the bottom of stick on (x, y).
41+
)
42+
{
43+
int ibox[3] = {0, 0, 0}; // an auxiliary vector, determine the boundary of the scanning area.
44+
ibox[0] = int(this->nx / 2) + 1; // scan x from -ibox[0] to ibox[0].
45+
ibox[1] = int(this->ny / 2) + 1; // scan y from -ibox[1] to ibox[1].
46+
ibox[2] = int(this->nz / 2) + 1; // scan z from -ibox[2] to ibox[2].
47+
48+
ModuleBase::Vector3<double> f;
49+
50+
int iy_start = -ibox[1]; // determine the scaning area along x-direct, if gamma-only, only positive axis is used.
51+
int iy_end = ibox[1];
52+
if (this->gamma_only)
53+
{
54+
iy_start = 0;
55+
iy_end = this->ny;
56+
}
57+
for (int ix = -ibox[0]; ix <= ibox[0]; ++ix)
58+
{
59+
for (int iy = iy_start; iy <= iy_end; ++iy)
60+
{
61+
// we shift all sticks to the first quadrant in x-y plane here.
62+
// (ix, iy, iz) is the direct coordinates of planewaves.
63+
// x and y is the coordinates of shifted sticks in x-y plane.
64+
// for example, if ny = nx = 10, we will shift the stick on (-1, 2) to (9, 2),
65+
// so that its index in st_length and st_bottom is 9 * 10 + 2 = 92.
66+
int x = ix;
67+
int y = iy;
68+
if (x < 0) x += this->nx;
69+
if (y < 0) y += this->ny;
70+
int index = x * this->ny + y;
71+
72+
int length = 0; // number of planewave in stick (x, y).
73+
for (int iz = -ibox[2]; iz <= ibox[2]; ++iz)
74+
{
75+
f.x = ix;
76+
f.y = iy;
77+
f.z = iz;
78+
double modulus = f * (this->GGT * f);
79+
if (modulus <= this->ggecut)
80+
{
81+
if (length == 0) st_bottom2D[index] = iz; // length == 0 means this point is the bottom of stick (x, y).
82+
++tot_npw;
83+
++length;
84+
}
85+
}
86+
if (length > 0)
87+
{
88+
st_length2D[index] = length;
89+
++this->nstot;
90+
}
91+
}
92+
}
93+
return;
94+
}
95+
96+
//
97+
// (5) Construct ig2isz, and is2ixy.
98+
// is2ixy contains the x-coordinate and y-coordinate of sticks on current core.
99+
// ig2isz contains the z-coordinate of planewaves on current core.
100+
// We will scan all the sticks and find the planewaves on them, then store the information into ig2isz and is2ixy.
101+
// known: this->nstot, st_bottom2D, st_length2D
102+
// output: ig2isz, is2ixy
103+
//
104+
void PW_Basis::get_ig2isz_is2ixy(
105+
int* st_bottom2D, // minimum z of stick, stored in 1d array with this->nstot elements.
106+
int* st_length2D // the stick on (x, y) consists of st_length[x*ny+y] planewaves.
107+
)
108+
{
109+
if (this->npw == 0)
110+
{
111+
this->ig2isz = new int[1]; // map ig to the z coordinate of this planewave.
112+
this->ig2isz[0] = 0;
113+
this->is2ixy = new int[1]; // map is (index of sticks) to ixy (ix + iy * nx).
114+
this->is2ixy[0] = -1;
115+
return;
116+
}
117+
118+
this->ig2isz = new int[this->npw]; // map ig to the z coordinate of this planewave.
119+
ModuleBase::GlobalFunc::ZEROS(this->ig2isz, this->npw);
120+
this->is2ixy = new int[this->nst]; // map is (index of sticks) to ixy (ix + iy * nx).
121+
for (int is = 0; is < this->nst; ++is)
122+
{
123+
this->is2ixy[is] = -1;
124+
}
125+
126+
int st_move = 0; // this is the st_move^th stick on current core.
127+
int pw_filled = 0; // how many current core's planewaves have been found.
128+
for (int ixy = 0; ixy < this->nxy; ++ixy)
129+
{
130+
if (this->ixy2ip[ixy] == this->poolrank)
131+
{
132+
int zstart = st_bottom2D[ixy];
133+
for (int iz = zstart; iz < zstart + st_length2D[ixy]; ++iz)
134+
{
135+
int z = iz;
136+
if (z < 0) z += this->nz;
137+
this->ig2isz[pw_filled] = st_move * this->nz + z;
138+
pw_filled++;
139+
// assert(pw_filled <= this->npw);
140+
}
141+
this->is2ixy[st_move] = ixy;
142+
st_move++;
143+
// assert(st_move <= this->nst);
144+
}
145+
if (st_move == this->nst && pw_filled == this->npw) break;
146+
}
147+
return;
148+
}
28149
}

‎source/module_pw/pw_distributeg_method1.cpp‎

Lines changed: 11 additions & 124 deletions
Original file line numberDiff line numberDiff line change
@@ -10,6 +10,14 @@ namespace ModulePW
1010
//
1111
// Distribute planewaves in reciprocal space to coreors.
1212
// Firstly, divide the sphere in reciprocal space into sticks, which are vertical to x-y plane.
13+
//
14+
// Example
15+
// | ---- ixy increasing ---> | ---- ixy increasing ---> |...
16+
// index of sticks 0, 1, 2, ..., nst_per[0]-1, nst_per[0], ..., nst_per[1], ...
17+
// |___________________________|____________________________|___
18+
// ip 0 1 ...
19+
// npw approximate equal to npw approximate equal to...
20+
//
1321
// Secondly, distribute these sticks to coreors.
1422
//Known: G, GT, GGT, ny, nx, nz, poolnproc, poolrank, ggecut
1523
//output: ig2isz[ig], istot2ixy[is], ixy2istot[nxy], is2ixy[is], ixy2ip[ixy], startnsz_per[ip], nst_per[ip], nst
@@ -50,6 +58,8 @@ void PW_Basis::distribution_method1()
5058
std::cout << '\n';
5159
}
5260
// ------------------------------------------------------------
61+
#ifdef __MPI
62+
// Parallel line
5363

5464
// (2) Collect the x, y indexs, length, bottom of the sticks.
5565
int* st_i = new int[this->nstot]; // x or x + nx (if x < 0) of stick.
@@ -62,8 +72,6 @@ void PW_Basis::distribution_method1()
6272
std::cout << "\nThe second step done\n";
6373
// ------------------------------------------------------------
6474

65-
#ifdef __MPI
66-
// Parallel line
6775
// (3) Distribute sticks to cores.
6876
int *npw_per = new int[this->poolnproc]; // number of planewaves on each core.
6977
int *nst_per = new int[this->poolnproc]; // number of sticks on each core.
@@ -79,7 +87,7 @@ void PW_Basis::distribution_method1()
7987
{
8088
this->ixy2ip[ixy] = -1; // meaning this stick has not been distributed or there is no stick on (x, y).
8189
}
82-
this->divide_sticks(tot_npw, st_i, st_j, st_length, npw_per, nst_per);
90+
this->divide_sticks(st_i, st_j, st_length, npw_per, nst_per);
8391
delete[] st_length;
8492

8593
// for test -----------------------------------------------------------------------------
@@ -182,72 +190,6 @@ void PW_Basis::distribution_method1()
182190
return;
183191
}
184192

185-
//
186-
// (1) We count the total number of planewaves (tot_npw) and sticks (this->nstot) here.
187-
// Meanwhile, we record the number of planewaves on (x, y) in st_length2D, and store the smallest z-coordinate of each stick in st_bottom2D,
188-
// so that we can scan a much smaller area in step(2).
189-
// known: nx, ny, nz, ggecut, GGT
190-
// output: tot_npw, this->nstot, st_length2D, st_bottom2D
191-
//
192-
void PW_Basis::count_pw_st(
193-
int &tot_npw, // total number of planewaves.
194-
int* st_length2D, // the number of planewaves that belong to the stick located on (x, y).
195-
int* st_bottom2D // the z-coordinate of the bottom of stick on (x, y).
196-
)
197-
{
198-
int ibox[3] = {0, 0, 0}; // an auxiliary vector, determine the boundary of the scanning area.
199-
ibox[0] = int(this->nx / 2) + 1; // scan x from -ibox[0] to ibox[0].
200-
ibox[1] = int(this->ny / 2) + 1; // scan y from -ibox[1] to ibox[1].
201-
ibox[2] = int(this->nz / 2) + 1; // scan z from -ibox[2] to ibox[2].
202-
203-
ModuleBase::Vector3<double> f;
204-
205-
int iy_start = -ibox[1]; // determine the scaning area along x-direct, if gamma-only, only positive axis is used.
206-
int iy_end = ibox[1];
207-
if (this->gamma_only)
208-
{
209-
iy_start = 0;
210-
iy_end = this->ny;
211-
}
212-
for (int ix = -ibox[0]; ix <= ibox[0]; ++ix)
213-
{
214-
for (int iy = iy_start; iy <= iy_end; ++iy)
215-
{
216-
// we shift all sticks to the first quadrant in x-y plane here.
217-
// (ix, iy, iz) is the direct coordinates of planewaves.
218-
// x and y is the coordinates of shifted sticks in x-y plane.
219-
// for example, if ny = nx = 10, we will shift the stick on (-1, 2) to (9, 2),
220-
// so that its index in st_length and st_bottom is 9 * 10 + 2 = 92.
221-
int x = ix;
222-
int y = iy;
223-
if (x < 0) x += this->nx;
224-
if (y < 0) y += this->ny;
225-
int index = x * this->ny + y;
226-
227-
int length = 0; // number of planewave in stick (x, y).
228-
for (int iz = -ibox[2]; iz <= ibox[2]; ++iz)
229-
{
230-
f.x = ix;
231-
f.y = iy;
232-
f.z = iz;
233-
double modulus = f * (this->GGT * f);
234-
if (modulus <= this->ggecut)
235-
{
236-
if (length == 0) st_bottom2D[index] = iz; // length == 0 means this point is the bottom of stick (x, y).
237-
++tot_npw;
238-
++length;
239-
}
240-
}
241-
if (length > 0)
242-
{
243-
st_length2D[index] = length;
244-
++this->nstot;
245-
}
246-
}
247-
}
248-
return;
249-
}
250-
251193
//
252194
// (2) Collect the x, y indexs, length of the sticks.
253195
// Firstly, we scan the area and construct temp_st_*.
@@ -363,7 +305,6 @@ void PW_Basis::collect_st(
363305
// output: npw_per, nst_per, this->nstnz_per, this->ixy2ip, this->startnsz_per
364306
//
365307
void PW_Basis::divide_sticks(
366-
const int tot_npw, // total number of planewaves.
367308
int* st_i, // x or x + nx (if x < 0) of stick.
368309
int* st_j, // y or y + ny (if y < 0) of stick.
369310
int* st_length, // the stick on (x, y) consists of st_length[x*ny+y] planewaves.
@@ -462,58 +403,4 @@ void PW_Basis::get_istot2ixy(
462403
return;
463404
}
464405

465-
//
466-
// (5) Construct ig2isz, and is2ixy.
467-
// is2ixy contains the x-coordinate and y-coordinate of sticks on current core.
468-
// ig2isz contains the z-coordinate of planewaves on current core.
469-
// We will scan all the sticks and find the planewaves on them, then store the information into ig2isz and is2ixy.
470-
// known: this->nstot, st_bottom2D, st_length2D
471-
// output: ig2isz, is2ixy
472-
//
473-
void PW_Basis::get_ig2isz_is2ixy(
474-
int* st_bottom2D, // minimum z of stick, stored in 1d array with this->nstot elements.
475-
int* st_length2D // the stick on (x, y) consists of st_length[x*ny+y] planewaves.
476-
)
477-
{
478-
if (this->npw == 0)
479-
{
480-
this->ig2isz = new int[1]; // map ig to the z coordinate of this planewave.
481-
this->ig2isz[0] = 0;
482-
this->is2ixy = new int[1]; // map is (index of sticks) to ixy (ix + iy * nx).
483-
this->is2ixy[0] = -1;
484-
return;
485-
}
486-
487-
this->ig2isz = new int[this->npw]; // map ig to the z coordinate of this planewave.
488-
ModuleBase::GlobalFunc::ZEROS(this->ig2isz, this->npw);
489-
this->is2ixy = new int[this->nst]; // map is (index of sticks) to ixy (ix + iy * nx).
490-
for (int is = 0; is < this->nst; ++is)
491-
{
492-
this->is2ixy[is] = -1;
493-
}
494-
495-
int st_move = 0; // this is the st_move^th stick on current core.
496-
int pw_filled = 0; // how many current core's planewaves have been found.
497-
for (int ixy = 0; ixy < this->nxy; ++ixy)
498-
{
499-
if (this->ixy2ip[ixy] == this->poolrank)
500-
{
501-
int zstart = st_bottom2D[ixy];
502-
for (int iz = zstart; iz < zstart + st_length2D[ixy]; ++iz)
503-
{
504-
int z = iz;
505-
if (z < 0) z += this->nz;
506-
this->ig2isz[pw_filled] = st_move * this->nz + z;
507-
pw_filled++;
508-
// assert(pw_filled <= this->npw);
509-
}
510-
this->is2ixy[st_move] = ixy;
511-
st_move++;
512-
// assert(st_move <= this->nst);
513-
}
514-
if (st_move == this->nst && pw_filled == this->npw) break;
515-
}
516-
return;
517-
}
518-
519406
}

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