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PeizeLinPeizeLin
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1. git add missing files
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‎source/src_io/CMakeLists.txt‎

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@@ -39,4 +39,5 @@ add_library(
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write_rho.cpp
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write_rho_cube.cpp
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write_rho_dipole.cpp
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write_wfc_realspace.cpp
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)

‎source/src_io/write_wfc_realspace.cpp‎

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//======================
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// AUTHOR : Peize Lin
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// DATE : 2021-11-21
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//======================
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#include "write_wfc_realspace.h"
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#include "src_pw/global.h"
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#include "module_base/tool_title.h"
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#include <fstream>
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#include <stdexcept>
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#include <cstdlib>
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namespace Write_Wfc_Realspace
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{
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// write ||wfc_r|| for all k-points and all bands
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// Input: wfc_g[ik](ib,ig)
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// loop order is for(z){for(y){for(x)}}
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void write_wfc_realspace_1(const ModuleBase::ComplexMatrix*const wfc_g, const std::string &folder_name)
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{
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ModuleBase::TITLE("Write_Wfc_Realspace", "write_wfc_realspace_1");
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const string outdir = GlobalV::global_out_dir + folder_name + "/";
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const std::string command0 = "test -d " + outdir + " || mkdir " + outdir;
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if(GlobalV::MY_RANK==0)
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system( command0.c_str() );
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#ifdef __MPI
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std::vector<MPI_Request> mpi_requests;
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#endif
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for(int ik=0; ik<GlobalC::kv.nks; ++ik)
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{
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const int ik_out = (GlobalV::NSPIN!=2)
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? ik + GlobalC::Pkpoints.startk_pool[GlobalV::MY_POOL]
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: ik - GlobalC::kv.nks/2*GlobalC::kv.isk[ik] + GlobalC::kv.nkstot/2*GlobalC::kv.isk[ik] + GlobalC::Pkpoints.startk_pool[GlobalV::MY_POOL];
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for(int ib=0; ib<wfc_g[ik].nr; ++ib)
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{
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const std::vector<std::complex<double>> wfc_r = cal_wfc_r(wfc_g[ik], ik, ib);
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std::vector<double> wfc_r2(wfc_r.size());
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for(int ir=0; ir<wfc_r2.size(); ++ir)
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wfc_r2[ir] = std::norm(wfc_r[ir]);
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const std::string file_name = outdir + "wfc_realspace_"
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+ ModuleBase::GlobalFunc::TO_STRING(ik_out)
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+ "_" + ModuleBase::GlobalFunc::TO_STRING(ib);
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#ifdef __MPI
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mpi_requests.push_back({});
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write_charge_realspace_1(wfc_r2, file_name, mpi_requests.back());
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#else
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write_charge_realspace_1(wfc_r2, file_name);
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#endif
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}
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}
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#ifdef __MPI
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MPI_Waitall( mpi_requests.size(), mpi_requests.data(), MPI_STATUSES_IGNORE );
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#endif
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}
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// processes output pipeline:
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//
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// t0 t1 t2 t3 t4 t5 t6 t7
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// -------------------------------->
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// rank0 k0 k1 k2 k3 k4 k5
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// \ \ \ \ \ \
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// rank1 k0 k1 k2 k3 k4 k5
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// \ \ \ \ \ \
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// rank2 k0 k1 k2 k3 k4 k5
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// Input: wfc_g(ib,ig)
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// Output: wfc_r[ir]
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std::vector<std::complex<double>> cal_wfc_r(const ModuleBase::ComplexMatrix &wfc_g, const int ik, const int ib)
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{
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ModuleBase::GlobalFunc::ZEROS(GlobalC::UFFT.porter, GlobalC::pw.nrxx);
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std::vector<std::complex<double>> wfc_r(GlobalC::pw.nrxx);
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for(int ig=0; ig<GlobalC::kv.ngk[ik]; ++ig)
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GlobalC::UFFT.porter[ GlobalC::pw.ig2fftw[GlobalC::wf.igk(ik,ig)] ] = wfc_g(ib,ig);
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GlobalC::pw.FFT_wfc.FFT3D(GlobalC::UFFT.porter,1);
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for(int ir=0; ir<GlobalC::pw.nrxx; ++ir)
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wfc_r[ir] = GlobalC::UFFT.porter[ir];
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return wfc_r;
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}
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// Input: chg_r[ir]
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#ifdef __MPI
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void write_charge_realspace_1(const std::vector<double> &chg_r, const std::string &file_name, MPI_Request &mpi_request)
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#else
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void write_charge_realspace_1(const std::vector<double> &chg_r, const std::string &file_name)
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#endif
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{
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std::ofstream ofs;
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#ifdef __MPI
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constexpr int mpi_tag=100;
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if(GlobalV::RANK_IN_POOL==0)
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{
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#endif
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ofs.open(file_name);
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ofs<<"calculated by ABACUS"<<std::endl;
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ofs<<GlobalC::ucell.lat0_angstrom<<std::endl;
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ofs<<GlobalC::ucell.latvec.e11<<" "<<GlobalC::ucell.latvec.e12<<" "<<GlobalC::ucell.latvec.e13<<std::endl
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<<GlobalC::ucell.latvec.e21<<" "<<GlobalC::ucell.latvec.e22<<" "<<GlobalC::ucell.latvec.e23<<std::endl
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<<GlobalC::ucell.latvec.e31<<" "<<GlobalC::ucell.latvec.e32<<" "<<GlobalC::ucell.latvec.e33<<std::endl;
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for(int it=0; it<GlobalC::ucell.ntype; ++it)
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ofs<<GlobalC::ucell.atoms[it].label<<"\t";
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ofs<<std::endl;
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for(int it=0; it<GlobalC::ucell.ntype; ++it)
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ofs<<GlobalC::ucell.atoms[it].na<<"\t";
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ofs<<std::endl;
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ofs<<"Direct"<<std::endl;
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for(int it=0; it<GlobalC::ucell.ntype; ++it)
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for(int ia=0; ia<GlobalC::ucell.atoms[it].na; ++ia)
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ofs<<GlobalC::ucell.atoms[it].taud[ia].x<<" "<<GlobalC::ucell.atoms[it].taud[ia].y<<" "<<GlobalC::ucell.atoms[it].taud[ia].z<<std::endl;
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ofs<<std::endl;
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ofs<<GlobalC::pw.ncx<<" "<<GlobalC::pw.ncy<<" "<<GlobalC::pw.ncz<<std::endl;
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#ifdef __MPI
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}
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else
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{
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char recv_tmp;
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MPI_Recv( &recv_tmp, 1, MPI_CHAR, GlobalV::RANK_IN_POOL-1, mpi_tag, POOL_WORLD, MPI_STATUS_IGNORE);
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ofs.open(file_name, ofstream::app);
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}
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#endif
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assert(GlobalC::pw.ncx * GlobalC::pw.ncy * GlobalC::pw.nczp == chg_r.size());
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for(int iz=0; iz<GlobalC::pw.nczp; ++iz)
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{
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for(int iy=0; iy<GlobalC::pw.ncy; ++iy)
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{
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for(int ix=0; ix<GlobalC::pw.ncx; ++ix)
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{
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const int ir = (ix*GlobalC::pw.ncy+iy)*GlobalC::pw.nczp+iz;
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ofs<<chg_r[ir]<<" ";
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}
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ofs<<std::endl;
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}
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}
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ofs.close();
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#ifdef __MPI
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if(GlobalV::RANK_IN_POOL < GlobalV::NPROC_IN_POOL-1)
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{
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const char send_tmp = 'c';
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MPI_Isend( &send_tmp, 1, MPI_CHAR, GlobalV::RANK_IN_POOL+1, mpi_tag, POOL_WORLD, &mpi_request );
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}
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else
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{
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mpi_request = MPI_REQUEST_NULL;
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}
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#endif
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}
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};

‎source/src_io/write_wfc_realspace.h‎

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//======================
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// AUTHOR : Peize Lin
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// DATE : 2021-11-21
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//======================
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#ifndef WRITE_WFC_REALSPACE_H
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#define WRITE_WFC_REALSPACE_H
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#include "module_base/complexmatrix.h"
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#include "module_base/vector3.h"
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#include <vector>
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#include <complex>
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#include <string>
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#ifdef __MPI
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#include <mpi.h>
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#endif
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namespace Write_Wfc_Realspace
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{
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// write ||wfc_r|| for all k-points and all bands
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// Input: wfc_g[ik](ib,ig)
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// loop order is for(z){for(y){for(x)}}
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void write_wfc_realspace_1(const ModuleBase::ComplexMatrix*const wfc_g, const std::string &folder_name);
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// Input: wfc_g(ib,ig)
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// Output: wfc_r[ir]
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std::vector<std::complex<double>> cal_wfc_r(const ModuleBase::ComplexMatrix &wfc_g, const int ik, const int ib);
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// Input: chg_r[ir]
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#ifdef __MPI
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void write_charge_realspace_1(const std::vector<double> &chg_r, const std::string &file_name, MPI_Request &mpi_request);
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#else
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void write_charge_realspace_1(const std::vector<double> &chg_r, const std::string &file_name);
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#endif
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}
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#endif

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