diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 92911c8822..d22867cd7e 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -639,7 +639,7 @@ These variables are used to control general system parameters. - **Description**: This variable is used for both plane wave set and localized orbitals set. It indicates the type of starting density. - atomic: the density is starting from the summation of the atomic density of single atoms. - - file: the density will be read in from a binary file `charge-density.dat` first. If it does not exist, the charge density will be read in from cube files. Besides, when you do `nspin=1` calculation, you only need the density file chgs1.cube. However, if you do `nspin=2` calculation, you also need the density file chgs2.cube. The density file should be output with these names if you set out_chg = 1 in INPUT file. + - file: the density will be read in from a binary file `charge-density.dat` first. If it does not exist, the charge density will be read in from cube files. When you do `nspin=1` calculation, you only need the density file `chg.cube`. For `nspin=2 or 4` calculation, you need the density file `chgs1.cube` and `chgs2.cube` (and `chgs3.cube`, `chgs4.cube` if needed). The density file should be output with these names if you set out_chg = 1 in INPUT file. - wfc: the density will be calculated by wavefunctions and occupations. Wavefunctions are read in from binary files `wf*.dat` (see [out_wfc_pw](#out_wfc_pw)) while occupations are read in from file `eig.txt`. - dm: the density will be calculated by real space density matrix(DMR) of LCAO base. DMR is read in from file `dmrs1_nao.csr` in directory [read_file_dir](#read_file_dir). - hr: the real space Hamiltonian matrix(HR) will be read in from file `hrs1_nao.csr` in directory [read_file_dir](#read_file_dir), and DMR and charge density will be calculated from it. diff --git a/source/source_cell/pseudo.cpp b/source/source_cell/pseudo.cpp index c6dc9de2f7..8b7ba21ca4 100644 --- a/source/source_cell/pseudo.cpp +++ b/source/source_cell/pseudo.cpp @@ -34,7 +34,7 @@ void pseudo::check_betar() } if (min_flag) { - std::cout << "WARNING: some of potential function is set to zero cause of less than 1e-30.\n"; + std::cout << " WARNING: some of potential function is set to zero cause of less than 1e-30.\n"; } } diff --git a/source/source_estate/module_charge/charge_init.cpp b/source/source_estate/module_charge/charge_init.cpp index 3e86b42fff..185a800312 100644 --- a/source/source_estate/module_charge/charge_init.cpp +++ b/source/source_estate/module_charge/charge_init.cpp @@ -60,14 +60,14 @@ void Charge::init_rho(const UnitCell& ucell, { for (int is = 0; is < nspin; ++is) { - std::stringstream ssc; + std::stringstream ssc; if(nspin==1) { ssc << PARAM.globalv.global_readin_dir << "chg.cube"; } else - { + { ssc << PARAM.globalv.global_readin_dir << "chgs" << is + 1 << ".cube"; } @@ -118,7 +118,7 @@ void Charge::init_rho(const UnitCell& ucell, { const std::string warn_msg = " WARNING: \"init_chg\" is enabled but ABACUS failed to read\n charge density from file.\n" - " Please check if there is chgsx.cube (x=1,2,etc.) or\n {suffix}-CHARGE-DENSITY.restart in the " + " Please check if there is chg.cube (for nspin=1) or chgsx.cube (x=1,2,etc.) or\n {suffix}-CHARGE-DENSITY.restart in the " "directory.\n"; std::cout << warn_msg; if (PARAM.inp.init_chg == "file") @@ -230,7 +230,7 @@ void Charge::init_rho(const UnitCell& ucell, } catch (const std::exception& e) { - // try to load from the output of `out_chg` + // try to load from the output of `out_chg` std::stringstream ssc; ssc << PARAM.globalv.global_readin_dir << "chgs" << is + 1 << ".cube"; if (ModuleIO::read_vdata_palgrid(pgrid, @@ -262,7 +262,7 @@ void Charge::init_rho(const UnitCell& ucell, ModuleIO::read_wf2rho_pw(pw_wfc, symm, *this, PARAM.globalv.global_readin_dir, - GlobalV::KPAR, GlobalV::MY_POOL, GlobalV::MY_RANK, + GlobalV::KPAR, GlobalV::MY_POOL, GlobalV::MY_RANK, GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL, PARAM.inp.nbands, nspin, PARAM.globalv.npol, kv->get_nkstot(),kv->ik2iktot,kv->isk,GlobalV::ofs_running); @@ -273,7 +273,7 @@ void Charge::init_rho(const UnitCell& ucell, // computes the core charge on the real space 3D mesh. //========================================================== void Charge::set_rho_core(const UnitCell& ucell, - const ModuleBase::ComplexMatrix& structure_factor, + const ModuleBase::ComplexMatrix& structure_factor, const bool* numeric) { ModuleBase::TITLE("Charge","set_rho_core"); @@ -300,7 +300,7 @@ void Charge::set_rho_core(const UnitCell& ucell, ModuleBase::GlobalFunc::ZEROS(rhocg, this->rhopw->ngg ); // three dimension. - std::complex *vg = new std::complex[this->rhopw->npw]; + std::complex *vg = new std::complex[this->rhopw->npw]; for (int it = 0; it < ucell.ntype;it++) { @@ -425,11 +425,11 @@ void Charge::non_linear_core_correction igl_end += igl_beg; // G <> 0 term - for (int igl = igl_beg; igl < igl_end;igl++) + for (int igl = igl_beg; igl < igl_end;igl++) { gx = sqrt(this->rhopw->gg_uniq[igl] * tpiba2); ModuleBase::Sphbes::Spherical_Bessel(mesh, r, gx, 0, aux); - for (int ir = 0;ir < mesh; ir++) + for (int ir = 0;ir < mesh; ir++) { aux [ir] = r[ir] * r[ir] * rhoc [ir] * aux [ir]; } // enddo @@ -447,7 +447,7 @@ void Charge::non_linear_core_correction }; // end kernel // do not use omp parallel when this function is already in parallel block - // + // // it is called in parallel block in Forces::cal_force_cc, // but not in other funtcion such as Stress_Func::stress_cc. ModuleBase::TRY_OMP_PARALLEL(kernel);