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Merge branch 'develop' into lowf-refactor-1
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@kirk0830
kirk0830 authored Jun 2, 2024
2 parents 089fdb0 + 050a2c4 commit 326cd63
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30 changes: 15 additions & 15 deletions source/module_basis/module_pw/pw_basis.h
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Original file line number Diff line number Diff line change
Expand Up @@ -15,23 +15,23 @@ namespace ModulePW
{

/**
* @brief A class which can convert a function of "r" to the corresponding linear
* @brief A class which can convert a function of "r" to the corresponding linear
* superposition of plane waves (real space to reciprocal space)
* or convert a linear superposition of plane waves to the function
* or convert a linear superposition of plane waves to the function
* of "r" (reciprocal to real).
* @author qianrui, Sunliang on 2021-10-15
* @details
* Math:
* plane waves: <r|g>=1/sqrt(V) * exp(igr)
* f(r) = 1/sqrt(V) * \sum_g{c(g)*exp(igr)}
* c(g) = \int f(r)*exp(-igr) dr
* USAGE:
* USAGE:
* ModulePW::PW_Basis pwtest;
* 0. init mpi for PW_Basis
* pwtest.inimpi(nproc_in_pool,rank_in_pool,POOL_WORLD);
* 1. setup FFT grids for PW_Basis
* pwtest.initgrids(lat0,latvec,gridecut);
* pwtest.initgrids(lat0,latvec,N1,N2,N3);
* pwtest.initgrids(lat0,latvec,N1,N2,N3);
* //double lat0: unit length, (unit: bohr)
* //ModuleBase::Matrix3 latvec: lattice vector, (unit: lat0), e.g. ModuleBase::Matrix3 latvec(1, 1, 0, 0, 2, 0, 0, 0, 2);
* //double gridecut: cutoff energy to generate FFT grids, (unit: Ry)
Expand All @@ -42,13 +42,13 @@ namespace ModulePW
* //double ggecut: cutoff kinetic energy for planewaves,(unit in Ry) G^2 < ggecut
* //int dividemthd: method to divide planewaves to different cores
* 3. Setup transforms from real space to reciprocal space or from reciprocal space to real space.
* pwtest.setuptransform();
* pwtest.setuptransform();
* pwtest.recip2real(rhog,rhor); //rhog to rhor
* pwtest.real2recip(rhor,rhog); //rhor to rhog
* 4. Generate the wave vector for planewaves
* pwtest.collect_local_pw();
* pwtest.collect_local_pw();
* //then we can use pwtest.gg, pwtest.gdirect, pwtest.gcar, (unit in lat0^-1 or lat0^-2)
*
*
*/
class PW_Basis
{
Expand All @@ -70,7 +70,7 @@ class PW_Basis
//Init the grids for FFT
virtual void initgrids(
const double lat0_in, //unit length (unit in bohr)
const ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors (unit in lat0)
const ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors (unit in lat0)
const double gridecut //unit in Ry, ecut to set up grids
);
//Init the grids for FFT
Expand Down Expand Up @@ -100,7 +100,7 @@ class PW_Basis
#ifdef __MPI
MPI_Comm pool_world;
#endif

int *ig2isz=nullptr; // map ig to (is, iz).
int *istot2ixy=nullptr; // istot2ixy[is]: iy + ix * ny of is^th stick among all sticks.
int *is2fftixy=nullptr, * d_is2fftixy = nullptr; // is2fftixy[is]: iy + ix * ny of is^th stick among sticks on current proc.
Expand All @@ -115,9 +115,9 @@ class PW_Basis

//real space
int nrxx=0; //num. of real space grids
int *startz=nullptr; //startz[ip]: starting z plane in the ip-th proc. in current POOL_WORLD
int *startz=nullptr; //startz[ip]: starting z plane in the ip-th proc. in current POOL_WORLD
int *numz=nullptr; //numz[ip]: num. of z planes in the ip-th proc. in current POOL_WORLD
int *numg=nullptr; //numg[ip] : nst_per[poolrank] * numz[ip]
int *numg=nullptr; //numg[ip] : nst_per[poolrank] * numz[ip]
int *numr=nullptr; //numr[ip] : numz[poolrank] * nst_per[ip]
int *startg=nullptr; // startg[ip] = numg[ip-1] + startg[ip-1]
int *startr=nullptr; // startr[ip] = numr[ip-1] + startr[ip-1]
Expand Down Expand Up @@ -157,7 +157,7 @@ class PW_Basis
double *gg_uniq=nullptr; //[ngg] modulus (G^2) of G vectors of igg, each gg of igg is unique.
//collect gg_uniq
void collect_uniqgg();


public:
bool gamma_only = false; ///< only half g are used.
Expand All @@ -182,7 +182,7 @@ class PW_Basis
protected:
//distribute plane waves to different processors
//method 1: first consider number of plane waves
void distribution_method1();
void distribution_method1();
// Distribute sticks to cores in method 1.
void divide_sticks_1(
int* st_i, // x or x + fftnx (if x < 0) of stick.
Expand All @@ -194,7 +194,7 @@ class PW_Basis
void distribution_method2();
// Distribute sticks to cores in method 2.
void divide_sticks_2();

//Count the total number of planewaves (tot_npw) and sticks (this->nstot) (in distributeg method1 and method2)
void count_pw_st(
int* st_length2D, // the number of planewaves that belong to the stick located on (x, y).
Expand Down Expand Up @@ -295,4 +295,4 @@ class PW_Basis
#endif // PWBASIS_H

#include "pw_basis_sup.h"
#include "pw_basis_big.h" //temporary it will be removed
#include "pw_basis_big.h" //temporary it will be removed
56 changes: 31 additions & 25 deletions source/module_basis/module_pw/pw_distributeg.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -5,11 +5,11 @@

namespace ModulePW
{
///
/// distribute plane waves to different cores
/// Known: G, GT, GGT, fftnx, fftny, nz, poolnproc, poolrank, ggecut
/// output: ig2isz[ig], istot2ixy[is], is2fftixy[is], fftixy2ip[ixy], gg[ig], gcar[ig], gdirect[ig], nst, nstot
///
/**
* @brief distribute plane waves to different cores
* @param in: G, GT, GGT, fftnx, fftny, nz, poolnproc, poolrank, ggecut
* @param out: ig2isz[ig], istot2ixy[is], is2fftixy[is], fftixy2ip[ixy], gg[ig], gcar[ig], gdirect[ig], nst, nstot
*/
void PW_Basis::distribute_g()
{
ModuleBase::timer::tick(this->classname, "distributeg");
Expand All @@ -30,13 +30,16 @@ void PW_Basis::distribute_g()
return;
}

///
/// (1) We count the total number of planewaves (tot_npw) and sticks (this->nstot) here.
/// 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,
/// so that we can scan a much smaller area in step(2).
/// known: fftnx, fftny, nz, ggecut, GGT
/// output: tot_npw, this->nstot, st_length2D, st_bottom2D, this->riy, this->liy
///
/**
* @brief (1) We count the total number of planewaves (tot_npw) and sticks (this->nstot) here.
*
* 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,
* so that we can scan a much smaller area in step(2).
*
* @param in: fftnx, fftny, nz, ggecut, GGT
* @param out: tot_npw, this->nstot, st_length2D, st_bottom2D, this->riy, this->liy
*/

void PW_Basis::count_pw_st(
int* st_length2D, // the number of planewaves that belong to the stick located on (x, y).
int* st_bottom2D // the z-coordinate of the bottom of stick on (x, y).
Expand All @@ -48,21 +51,21 @@ void PW_Basis::count_pw_st(

// determine the scaning area along x-direct, if gamma-only && xprime, only positive axis is used.
int ix_end = int(this->nx / 2) + 1;
int ix_start = -ix_end;
int ix_start = -ix_end;
// determine the scaning area along y-direct, if gamma-only && !xprime, only positive axis is used.
int iy_end = int(this->ny / 2) + 1;
int iy_start = -iy_end;
int iy_start = -iy_end;

int iz_end = int(this->nz / 2) + 1;
int iz_start = -iz_end;

if (this->full_pw)
{
ix_end = int(this->nx / 2);
ix_start = ix_end - this->nx + 1;
ix_start = ix_end - this->nx + 1;

iy_end = int(this->ny / 2);
iy_start = iy_end - this->ny + 1;
iy_start = iy_end - this->ny + 1;

iz_end = int(this->nz / 2);
iz_start = iz_end - this->nz + 1;
Expand Down Expand Up @@ -131,14 +134,17 @@ void PW_Basis::count_pw_st(
return;
}

///
/// (5) Construct ig2isz, and is2fftixy.
/// is2fftixy contains the x-coordinate and y-coordinate of sticks on current core.
/// ig2isz contains the z-coordinate of planewaves on current core.
/// We will scan all the sticks and find the planewaves on them, then store the information into ig2isz and is2fftixy.
/// known: this->nstot, st_bottom2D, st_length2D
/// output: ig2isz, is2fftixy
///
/**
* @brief (5) Construct ig2isz, and is2fftixy.
*
* is2fftixy contains the x-coordinate and y-coordinate of sticks on current core.
* ig2isz contains the z-coordinate of planewaves on current core.
* We will scan all the sticks and find the planewaves on them, then store the information into ig2isz and is2fftixy.
*
* @param in: this->nstot, st_bottom2D, st_length2D
* @param out: ig2isz, is2fftixy
*/

void PW_Basis::get_ig2isz_is2fftixy(
int* st_bottom2D, // minimum z of stick, stored in 1d array with this->nstot elements.
int* st_length2D // the stick on (x, y) consists of st_length[x*fftny+y] planewaves.
Expand All @@ -160,7 +166,7 @@ void PW_Basis::get_ig2isz_is2fftixy(
delete[] this->ig2isz; this->ig2isz = new int[this->npw]; // map ig to the z coordinate of this planewave.
ModuleBase::GlobalFunc::ZEROS(this->ig2isz, this->npw);
delete[] this->is2fftixy; this->is2fftixy = new int[this->nst]; // map is (index of sticks) to ixy (iy + ix * fftny).
for (int is = 0; is < this->nst; ++is)
for (int is = 0; is < this->nst; ++is)
{
this->is2fftixy[is] = -1;
}
Expand Down
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