diff --git a/.github/workflows/build_test_cmake.yml b/.github/workflows/build_test_cmake.yml index 0cfaeee60f..9a4a2f019e 100644 --- a/.github/workflows/build_test_cmake.yml +++ b/.github/workflows/build_test_cmake.yml @@ -17,7 +17,7 @@ jobs: name: "Build with Intel toolchain" - tag: gnu - build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1 -DENABLE_PAW=1" + build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1" name: "Build extra components with GNU toolchain" - tag: intel build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1" diff --git a/.github/workflows/coverage.yml b/.github/workflows/coverage.yml index 7a9de1caae..8034e74544 100644 --- a/.github/workflows/coverage.yml +++ b/.github/workflows/coverage.yml @@ -18,7 +18,7 @@ jobs: apt update && apt install -y lcov gpg curl jq ca-certificates - name: Building run: | - cmake -B build -DENABLE_COVERAGE=ON -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON + cmake -B build -DENABLE_COVERAGE=ON -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON cmake --build build -j`nproc` cmake --install build - name: Testing diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 39d7a9bafc..cd2bc1c233 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -31,7 +31,7 @@ jobs: - name: Configure run: | - cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_MLKEDF=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON + cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_MLKEDF=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON # Temporarily removed because no one maintains this now. # And it will break the CI test workflow. diff --git a/CMakeLists.txt b/CMakeLists.txt index d88c1fe145..90a09b4f5f 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -37,8 +37,6 @@ option(INFO "Enable gathering math library information" OFF) option(ENABLE_COVERAGE "Enable coverage build" OFF) option(GIT_SUBMODULE "Check submodules during build" ON) -option(ENABLE_PAW "Enable PAW method" OFF) - # Do not enable it if generated code will run on different CPUs option(ENABLE_NATIVE_OPTIMIZATION "Enable compilation optimization for the native machine's CPU type" OFF) @@ -611,18 +609,7 @@ if(ENABLE_LIBCOMM) include_directories(${LIBCOMM_DIR}/include) endif() -if(ENABLE_PAW) - if(LIBPAW_DIR) - add_subdirectory(${LIBPAW_DIR}) - elseif(GIT_SUBMODULE) - git_submodule_update() - add_subdirectory(${CMAKE_CURRENT_SOURCE_DIR}/deps/libpaw_interface) - else() - message(FATAL_ERROR "Must provide LIBPAW_DIR for PAW related features.") - endif() - target_link_libraries(${ABACUS_BIN_NAME} paw) - add_compile_definitions(USE_PAW) -endif() + list(APPEND math_libs m) target_link_libraries(${ABACUS_BIN_NAME} ${math_libs}) diff --git a/source/module_cell/CMakeLists.txt b/source/module_cell/CMakeLists.txt index 3ce2763b5d..e340ddd272 100644 --- a/source/module_cell/CMakeLists.txt +++ b/source/module_cell/CMakeLists.txt @@ -1,8 +1,5 @@ add_subdirectory(module_symmetry) add_subdirectory(module_neighbor) -if(ENABLE_PAW) - add_subdirectory(module_paw) -endif() add_library( cell diff --git a/source/module_cell/cal_atoms_info.h b/source/module_cell/cal_atoms_info.h index eeb10823c9..97ab717c06 100644 --- a/source/module_cell/cal_atoms_info.h +++ b/source/module_cell/cal_atoms_info.h @@ -30,30 +30,28 @@ class CalAtomsInfo GlobalV::ofs_running << " The readin total magnetization is " << para.inp.nupdown << std::endl; } - if (!para.inp.use_paw) + + // decide whether to be USPP + for (int it = 0; it < ntype; ++it) { - // decide whether to be USPP - for (int it = 0; it < ntype; ++it) + if (atoms[it].ncpp.tvanp) { - if (atoms[it].ncpp.tvanp) - { - para.sys.use_uspp = true; - } + para.sys.use_uspp = true; } - - // calculate the total number of local basis - para.sys.nlocal = 0; - for (int it = 0; it < ntype; ++it) + } + + // calculate the total number of local basis + para.sys.nlocal = 0; + for (int it = 0; it < ntype; ++it) + { + const int nlocal_it = atoms[it].nw * atoms[it].na; + if (para.inp.nspin != 4) { - const int nlocal_it = atoms[it].nw * atoms[it].na; - if (para.inp.nspin != 4) - { - para.sys.nlocal += nlocal_it; - } - else - { - para.sys.nlocal += nlocal_it * 2; // zhengdy-soc - } + para.sys.nlocal += nlocal_it; + } + else + { + para.sys.nlocal += nlocal_it * 2; // zhengdy-soc } } diff --git a/source/module_cell/klist.cpp b/source/module_cell/klist.cpp index a6ca451b80..fcc79bcfc3 100644 --- a/source/module_cell/klist.cpp +++ b/source/module_cell/klist.cpp @@ -9,9 +9,6 @@ #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/berryphase.h" #include "module_parameter/parameter.h" -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif void K_Vectors::cal_ik_global() { @@ -168,10 +165,6 @@ void K_Vectors::set(const UnitCell& ucell, // std::cout << " NUMBER OF K-POINTS : " << nkstot << std::endl; -#ifdef USE_PAW - GlobalC::paw_cell.set_isk(nks, isk.data()); -#endif - return; } diff --git a/source/module_cell/module_paw/CMakeLists.txt b/source/module_cell/module_paw/CMakeLists.txt deleted file mode 100644 index b50b5c4479..0000000000 --- a/source/module_cell/module_paw/CMakeLists.txt +++ /dev/null @@ -1,22 +0,0 @@ -add_library( - paw - OBJECT - paw_element.cpp - paw_sphbes.cpp - paw_cell.cpp - paw_cell_libpaw.cpp - paw_atom.cpp -) - -target_link_libraries(paw libpaw_interface ${math_libs}) -add_dependencies(paw libpaw_interface) - -if(ENABLE_COVERAGE) - add_coverage(paw) -endif() - -if(BUILD_TESTING) - if(ENABLE_MPI) - add_subdirectory(test) - endif() -endif() \ No newline at end of file diff --git a/source/module_cell/module_paw/paw_atom.cpp b/source/module_cell/module_paw/paw_atom.cpp deleted file mode 100644 index 49084389f2..0000000000 --- a/source/module_cell/module_paw/paw_atom.cpp +++ /dev/null @@ -1,149 +0,0 @@ -#include "paw_atom.h" -#include "module_base/global_variable.h" -#include "module_parameter/parameter.h" - -void Paw_Atom::init_paw_atom(const int nproj_in) -{ - - nproj = nproj_in; - - ca.resize(nproj); - - rhoij.resize(PARAM.inp.nspin); - for(int is = 0; is < PARAM.inp.nspin; is ++) - { - rhoij[is].resize(nproj*(nproj + 1) / 2); - } - - rhoijp.resize(PARAM.inp.nspin * nproj*(nproj + 1) / 2); - rhoijselect.resize(nproj*(nproj + 1) / 2); - - dij.resize(PARAM.inp.nspin); - for(int is = 0; is < PARAM.inp.nspin; is ++) - { - dij[is].resize(nproj*nproj); - } - sij.resize(nproj*nproj); - - this -> reset_rhoij(); - this -> reset_dij(); - this -> reset_sij(); -} - -void Paw_Atom::set_ca(std::vector> & ca_in, const double weight_in) -{ - for(int i = 0; i < nproj; i ++) - { - ca[i] = ca_in[i]; - } - - weight = weight_in; -} - -void Paw_Atom::reset_rhoij() -{ - nrhoijsel = 0; - - for(int i = 0; i < nproj*(nproj+1)/2; i ++) - { - for(int is = 0; is < PARAM.inp.nspin; is ++) - { - rhoij[is][i] = 0.0; - } - rhoijselect[i] = -1; - } - - for(int i = 0; i < PARAM.inp.nspin * nproj*(nproj + 1) / 2; i ++) - { - rhoijp[i] = 0.0; - } -} - -void Paw_Atom::accumulate_rhoij(const int current_spin) -{ - for(int iproj = 0; iproj < nproj; iproj ++) - { - int i0 = iproj * (iproj + 1) / 2; - for(int jproj = 0; jproj < iproj+1; jproj ++) - { - std::complex tmp = std::conj(ca[iproj]) * ca[jproj]; - rhoij[current_spin][i0 + jproj] += tmp.real() * weight; - } - } -} - -void Paw_Atom::set_rhoij(std::vector & rhoij_in) -{ - for(int i = 0; i < nproj*(nproj+1)/2; i ++) - { - for(int is = 0; is < PARAM.inp.nspin; is ++) - { - rhoij[is][i] = rhoij_in[i]; - } - } -} - -void Paw_Atom::convert_rhoij() -{ - nrhoijsel = 0; - for(int i = 0; i < rhoij[0].size(); i ++) - { - bool nonzero = false; - for(int is = 0; is < PARAM.inp.nspin; is ++) - { - if(std::abs(rhoij[is][i]) > 1e-10) - { - nonzero = true; - break; - } - } - - if(nonzero) - { - rhoijselect[nrhoijsel] = i+1; //index in fortran - for(int is = 0; is < PARAM.inp.nspin; is ++) - { - rhoijp[nrhoijsel + is * rhoij[0].size()] = rhoij[is][i]; - } - nrhoijsel ++; - } - } -} - -void Paw_Atom::reset_dij() -{ - for(int is = 0; is < PARAM.inp.nspin; is ++) - { - for(int i = 0; i < nproj*nproj; i ++) - { - dij[is][i] = 0.0; - } - } -} - -void Paw_Atom::set_dij(double** dij_in) -{ - for(int is = 0; is < PARAM.inp.nspin; is ++) - { - for(int i = 0; i < nproj*nproj; i ++) - { - dij[is][i] = dij_in[is][i]; - } - } -} - -void Paw_Atom::reset_sij() -{ - for(int i = 0; i < nproj*nproj; i ++) - { - sij[i] = 0.0; - } -} - -void Paw_Atom::set_sij(const double* sij_in) -{ - for(int i = 0; i < nproj*nproj; i ++) - { - sij[i] = sij_in[i]; - } -} \ No newline at end of file diff --git a/source/module_cell/module_paw/paw_atom.h b/source/module_cell/module_paw/paw_atom.h deleted file mode 100644 index c81c1139d1..0000000000 --- a/source/module_cell/module_paw/paw_atom.h +++ /dev/null @@ -1,67 +0,0 @@ -// The Paw_Atom class stores PAW-related on-site terms -// It also contains subroutines for connecting with libpaw from ABINIT - -#ifndef PAW_ATOM -#define PAW_ATOM - -#include -#include - -class Paw_Atom -{ - public: - - Paw_Atom(){}; - ~Paw_Atom(){}; - - //set the sizes of data structures - void init_paw_atom(const int nproj_in); - - //pass from outside and saves it - void set_ca(std::vector> & ca_in, const double weight_in); - void set_dca(std::vector>> & dca_in, const double weight_in); - - void init_rhoij(); //set rhoij according to occupation number in xml file - - void reset_rhoij(); //set rhoij = 0 - void accumulate_rhoij(const int current_spin); //calculate and accumulate from - void set_rhoij(std::vector & rhoij_in); - - void set_dij(double** dij_in); //sets dij from input - void reset_dij(); //set dij = 0 - - void set_sij(const double* sij_in); //sets sij from input - void reset_sij(); //set sij = 0 - - // not sure this is gonna be used, but it is nice to have - // an interface that returns rhoij and rhoijp I suppose - //std::vector> get_rhoij(){return rhoij;} - std::vector get_rhoijp(){return rhoijp;} - std::vector get_rhoijselect(){return rhoijselect;} - int get_nrhoijsel(){return nrhoijsel;} - - void convert_rhoij(); //convert to format in libpaw - - std::vector> get_dij(){return dij;} - std::vector get_sij(){return sij;} - - private: - - int nproj; - - std::vector> ca; //coefficients for a given psi - std::vector> rhoij; //on-site density matrix, upper triangular - std::vector>> dca; // d/dR_I - - std::vector> dij; //nonlocal pseudopotential strength - std::vector sij; // - - - double weight; //weight of current band - - //for libpaw - int nrhoijsel; //#. nonzero elements - std::vector rhoijselect; //index of nonzero elements - std::vector rhoijp; //rhoij in 'packed' format, only non-zero elements stored; -}; - -#endif \ No newline at end of file diff --git a/source/module_cell/module_paw/paw_cell.cpp b/source/module_cell/module_paw/paw_cell.cpp deleted file mode 100644 index 1d1e491c1d..0000000000 --- a/source/module_cell/module_paw/paw_cell.cpp +++ /dev/null @@ -1,770 +0,0 @@ -#include "paw_cell.h" - -#include "module_base/constants.h" -#include "module_base/tool_quit.h" -#include "module_base/tool_title.h" -#include "module_parameter/parameter.h" -#ifdef __MPI -#include "module_base/parallel_reduce.h" -#endif - -namespace GlobalC -{ - Paw_Cell paw_cell; -} - -void Paw_Cell::init_paw_cell( - const double ecutwfc_in, const double cell_factor_in, - const double omega_in, - const int nat_in, const int ntyp_in, - const int * atom_type_in, const double ** atom_coord_in, - const std::vector & filename_list_in) -{ - ModuleBase::TITLE("Paw_Element","init_paw_cell"); - - this -> nat = nat_in; - this -> ntyp = ntyp_in; - this -> omega = omega_in; - - atom_coord.resize(nat); - atom_type.resize(nat); - for(int iat = 0; iat < nat; iat ++) - { - atom_coord[iat].resize(3); - for(int i = 0; i < 3; i ++) - { - atom_coord[iat][i] = atom_coord_in[iat][i]; - } - - atom_type[iat] = atom_type_in[iat]; - } - - nat_type.resize(ntyp); - atom_map.resize(nat); - - // Not sure if these will be used, but it doesn't - // hurt to prepare them I suppose - // Doesn't take much time, also not much space - int ind = 0; - for(int it = 0; it < ntyp; it ++) - { - nat_type[it] = 0; - for(int iat = 0; iat < nat; iat ++) - { - if(atom_type[iat] == it) - { - nat_type[it] ++; - atom_map[ind] = iat; - ind ++; - } - } - } - - paw_element_list.resize(ntyp); - assert(filename_list_in.size() == ntyp); - for(int ityp = 0; ityp < ntyp; ityp ++) - { - paw_element_list[ityp].init_paw_element(ecutwfc_in, cell_factor_in); - paw_element_list[ityp].read_paw_xml(filename_list_in[ityp]); - } - - this->map_paw_proj(); - - paw_atom_list.resize(nat); - for(int iat = 0; iat < nat; iat ++) - { - int it = atom_type[iat]; - int nproj = paw_element_list[it].get_mstates(); - paw_atom_list[iat].init_paw_atom(nproj); - } - - this -> init_rhoij(); - //this -> init_mix_dij(); -} - -void Paw_Cell::init_mix_dij() -{ - first_iter = true; - count = 0; - - if(GlobalV::RANK_IN_POOL == 0) - { - dij_save.resize(natom); - for(int iat = 0; iat < natom; iat ++) - { - const int it = atom_type[iat]; - const int nproj = paw_element_list[it].get_mstates(); - const int size_dij = nproj * (nproj+1) / 2; - dij_save[iat].resize(size_dij * nspden); - for(int i = 0; i < size_dij * nspden; i ++) - { - dij_save[iat][i] = 0.0; - } - } - } -} - -void Paw_Cell::init_rhoij() -{ - ModuleBase::TITLE("Paw_Cell","init_rhoij"); - - for(int iat = 0; iat < nat; iat ++) - { - const int it = atom_type[iat]; - const int nproj = paw_element_list[it].get_mstates(); - - const int size_rhoij = nproj * (nproj + 1) / 2; - - std::vector mstate_occ = paw_element_list[it].get_mstate_occ(); - - std::vector rhoij_in; - rhoij_in.resize(size_rhoij); - for(int i = 0; i < size_rhoij; i ++) - { - rhoij_in[i] = 0.0; - } - - for(int iproj = 0; iproj < nproj; iproj ++) - { - int i0 = iproj * (iproj + 1) / 2; - rhoij_in[i0 + iproj] = mstate_occ[iproj] / PARAM.inp.nspin; - } - - paw_atom_list[iat].set_rhoij(rhoij_in); - } -} - -void Paw_Cell::set_eigts(const int nx_in, const int ny_in, const int nz_in, - const std::complex * eigts1_in, - const std::complex * eigts2_in, - const std::complex * eigts3_in) -{ - this -> nx = nx_in; - this -> ny = ny_in; - this -> nz = nz_in; - - eigts1.resize(nat); - eigts2.resize(nat); - eigts3.resize(nat); - - for(int iat = 0; iat < nat; iat ++) - { - eigts1[iat].resize(2*nx+1); - eigts2[iat].resize(2*ny+1); - eigts3[iat].resize(2*nz+1); - - for(int i = 0; i < 2*nx+1; i ++) - { - eigts1[iat][i] = eigts1_in[ iat * (2*nx+1) + i]; - } - - for(int i = 0; i < 2*ny+1; i ++) - { - eigts2[iat][i] = eigts2_in[ iat * (2*ny+1) + i]; - } - - for(int i = 0; i < 2*nz+1; i ++) - { - eigts3[iat][i] = eigts3_in[ iat * (2*nz+1) + i]; - } - } -} - -// exp(-i(k+G)R_I) = exp(-ikR_I) exp(-iG_xR_Ix) exp(-iG_yR_Iy) exp(-iG_zR_Iz) -void Paw_Cell::set_paw_k( - const int npw_in, const int npwx_in, const double * kpt, - const int * ig_to_ix, const int * ig_to_iy, const int * ig_to_iz, - const double ** kpg, const double tpiba, const double ** gcar) -{ - ModuleBase::TITLE("Paw_Element","set_paw_k"); - - this -> npw = npw_in; - this -> npwx = npwx_in; - - struc_fact.resize(nat); - for(int iat = 0; iat < nat; iat ++) - { - double arg = 0.0; - for(int i = 0; i < 3; i ++) - { - arg += atom_coord[iat][i] * kpt[i]; - } - arg *= ModuleBase::TWO_PI; - const std::complex kphase = std::complex(cos(arg), -sin(arg)); - - struc_fact[iat].resize(npw); - - for(int ipw = 0; ipw < npw; ipw ++) - { - int ix = ig_to_ix[ipw]; - int iy = ig_to_iy[ipw]; - int iz = ig_to_iz[ipw]; - - struc_fact[iat][ipw] = kphase * eigts1[iat][ix] * eigts2[iat][iy] * eigts3[iat][iz]; - } - } - - this -> set_ylm(npw, kpg); - - gnorm.resize(npw); - for(int ipw = 0; ipw < npw; ipw ++) - { - gnorm[ipw] = std::sqrt(kpg[ipw][0]*kpg[ipw][0] + kpg[ipw][1]*kpg[ipw][1] + kpg[ipw][2]*kpg[ipw][2]) * tpiba; - } - - std::complex i_cplx(0.0,1.0); - // ig : i(G) - if(PARAM.inp.cal_force || PARAM.inp.cal_stress) - { - ig.resize(npw); - for(int ipw = 0; ipw < npw; ipw ++) - { - ig[ipw].resize(3); - for(int i = 0; i < 3; i ++) - { - ig[ipw][i] = gcar[ipw][i] * tpiba * i_cplx; - } - } - } -} - -void Paw_Cell::set_isk(const int nk, const int * isk_in) -{ - isk.resize(nk); - for(int ik = 0; ik < nk; ik ++) - { - isk[ik] = isk_in[ik]; - } -} - -void Paw_Cell::set_currentk(const int ik) -{ - current_k = ik; - current_spin = isk[ik]; -} - -void Paw_Cell::map_paw_proj() -{ - ModuleBase::TITLE("Paw_Element","map_paw_proj"); - - nproj_tot = 0; - - for(int ia = 0; ia < nat; ia ++) - { - int it = atom_type[ia]; - nproj_tot += paw_element_list[it].get_mstates(); - } - - // Not sure if all of them will be used, but it doesn't - // hurt to prepare them I suppose - // Doesn't take much time, also not much space - - iprj_to_ia.resize(nproj_tot); - iprj_to_im.resize(nproj_tot); - iprj_to_il.resize(nproj_tot); - iprj_to_l.resize(nproj_tot); - iprj_to_m.resize(nproj_tot); - start_iprj_ia.resize(nat); - - int iproj = 0; - for(int ia = 0; ia < nat; ia ++) - { - start_iprj_ia[ia] = iproj; - int it = atom_type[ia]; - int mstates = paw_element_list[it].get_mstates(); - std::vector im_to_istate = paw_element_list[it].get_im_to_istate(); - std::vector lstate = paw_element_list[it].get_lstate(); - std::vector mstate = paw_element_list[it].get_mstate(); - - for(int im = 0; im < mstates; im ++) - { - iprj_to_ia[iproj] = ia; - iprj_to_im[iproj] = im; - iprj_to_il[iproj] = im_to_istate[im]; - iprj_to_l [iproj] = lstate[im_to_istate[im]]; - iprj_to_m [iproj] = mstate[im]; - iproj ++; - } - } - - lmax = 0; - for(int it = 0; it < ntyp; it ++) - { - lmax = std::max(lmax, paw_element_list[it].get_lmax()); - } - - assert(iproj == nproj_tot); -} - -void Paw_Cell::set_ylm(const int npw_in, const double ** kpg) -{ - ylm_k.resize(npw_in); - for(int ipw = 0; ipw < npw_in; ipw ++) - { - ylm_k[ipw] = calc_ylm(lmax, kpg[ipw]); - } -} - -std::vector Paw_Cell::calc_ylm(const int lmax, const double * r) -{ - // there are altogether (l+1)^2 spherical harmonics - // up to angular momentum l - int size_ylm = (lmax + 1) * (lmax + 1); - - std::vector ylm; - ylm.resize(size_ylm); - - double xx = r[0]; - double yy = r[1]; - double zz = r[2]; - double rr = std::sqrt(xx*xx+yy*yy+zz*zz); - - double tol = 1e-10; - - double cphi, sphi, ctheta, stheta; - std::vector> phase; - phase.resize(lmax+1); - - // set zero - for(int i = 0; i < size_ylm; i++) - { - ylm[i] = 0; - } - - // l = 0 - ylm[0] = 1.0 / std::sqrt(ModuleBase::FOUR_PI); - - if(rr>tol) - { - cphi = 1.0; - sphi = 0.0; - ctheta = zz/rr; - stheta = std::sqrt(std::abs((1.0-ctheta)*(1.0+ctheta))); - - if(stheta > tol) - { - cphi = xx/(rr*stheta); // cos (phi) - sphi = yy/(rr*stheta); // sin (phi) - } - - for(int m = 1; m < lmax + 1; m ++) - { - std::complex tmp(cphi,sphi); - phase[m] = std::pow(tmp,m); //exp(i m phi) - } - - for(int l = 1; l < lmax + 1; l++) - { - const int l0 = l*l + l; - double fact = 1.0/double(l*(l+1)); - const double ylmcst = std::sqrt(double(2 * l + 1) / ModuleBase::FOUR_PI); - - // m = 0 - ylm[l0] = ylmcst*Paw_Cell::ass_leg_pol(l,0,ctheta); - - // m > 0 - double onem = 1.0; - for(int m = 1; m < l + 1; m ++) - { - onem = - onem; // the factor (-1)^m - double work1 = ylmcst*std::sqrt(fact)*onem - *Paw_Cell::ass_leg_pol(l,m,ctheta)*std::sqrt(2.0); - ylm[l0+m] = work1 * phase[m].real(); - ylm[l0-m] = work1 * phase[m].imag(); - if(m != l) { fact = fact/double((l+m+1)*(l-m)); -} - } - } - } - - return ylm; - -} - -double Paw_Cell::ass_leg_pol(const int l, const int m, const double arg) -{ - - double x = arg; - if(m < 0 || m > l || std::abs(x) > 1.0) - { - if(std::abs(x) > 1.0 + 1e-10) - { - ModuleBase::WARNING_QUIT("Paw_Cell","bad argument l, m, or x"); - } - x = 1.0; - } - - double polmm = 1.0; - if(m > 0) - { - double sqrx = std::sqrt(std::abs((1.0-x) * (1.0+x))); - for(int i = 0; i < m; i++) - { - polmm = polmm * (1.0 - 2.0 * double(i+1)) * sqrx; - } - } - - if(l == m) - { - return polmm; - } - else - { - double tmp1 = x * (2.0 * double(m) + 1.0) * polmm; - if(l == m+1) - { - return tmp1; - } - else - { - double pll; - for(int ll = m+2; ll < l+1; ll ++) - { - pll = (x*(2.0*ll-1.0)*tmp1-(ll+m-1.0)*polmm)/double(ll-m); - polmm = tmp1; - tmp1 = pll; - } - return pll; - } - } -} - -void Paw_Cell::get_vkb() -{ - ModuleBase::TITLE("Paw_Cell","get_vkb"); - - // Not sure if the loop structure is the best - // may need to improve the efficiency later - - // vkb = ptilde(G) - // = [\int f(r)r^2j_l(r)dr] * [(-i)^l] * [ylm(\hat{G})] * [exp(-GR_I)] - // = ptilde * fact * ylm * sk (in the code below) - vkb.resize(nproj_tot); - for(int iproj = 0; iproj < nproj_tot; iproj ++) - { - vkb[iproj].resize(npw); - } - - const std::complex neg_i = std::complex(0.0,-1.0); - - for(int ipw = 0; ipw < npw; ipw ++) - { - int ind_at = 0; - for(int it = 0; it < ntyp; it ++) - { - const int nstates = paw_element_list[it].get_nstates(); // number of l channels - const int nproj = paw_element_list[it].get_mstates(); // number of (l,m) channels - - std::vector ptilde; - ptilde.resize(nproj); - - int iproj = 0; - for(int istate = 0; istate < nstates; istate ++) - { - const double tmp = paw_element_list[it].get_ptilde(istate,gnorm[ipw],omega); - const int l = paw_element_list[it].get_lstate()[istate]; - - for(int im = 0; im < 2*l+1; im ++) - { - ptilde[iproj] = tmp; - iproj ++; - } - } - assert(iproj == nproj); - - const int na = nat_type[it]; - for(int ia = 0; ia < na; ia ++) - { - const int iat = atom_map[ind_at+ia]; - const int proj_start = start_iprj_ia[iat]; - - for(int ip = 0; ip < nproj; ip ++) - { - const int il = paw_element_list[it].get_im_to_istate()[ip]; - const int l = paw_element_list[it].get_lstate()[il]; - const int m = paw_element_list[it].get_mstate()[ip]; - - // I put these codes in comment here as a reminder of - // how this part is treated differently from nonlocal PP - // First of all, the order of m quantum number - // in nonlocal PP (calculated using ylm_real) is 0,1,-1,2,-2,... - // but -l,-l+1,-l+2,...,l here - // Secondly, there is a factor (-1)^m which is present here - // but not in ylm_real - - /* - int m1 = 0; - if(l==1 && m == -1) m1 = 0; - if(l==1 && m == 0 ) m1 = 1; - if(l==1 && m == 1 ) m1 = -1; - */ - - //const int lm_ind = l*l + l + m1; - const int lm_ind = l*l + l + m; - - const std::complex fact = std::pow(neg_i,l); - - //const double ylm = ylm_k[ipw][lm_ind] * std::pow(-1.0,m1); - const double ylm = ylm_k[ipw][lm_ind]; - - const std::complex sk = struc_fact[iat][ipw]; - - vkb[ip+proj_start][ipw] = fact * ptilde[ip] * ylm * sk; - } - } - - ind_at += na; - } - assert(ind_at == nat); - } -} - -void Paw_Cell::reset_rhoij() -{ - for(int iat = 0; iat < nat; iat ++) - { - paw_atom_list[iat].reset_rhoij(); - } -} - -void Paw_Cell::accumulate_rhoij(const std::complex * psi, const double weight) -{ - ModuleBase::TITLE("Paw_Cell","accumulate_rhoij"); - - for(int iat = 0; iat < nat; iat ++) - { - // ca : - // = \sum_G [\int f(r)r^2j_l(r)dr] * [(-i)^l] * [ylm(\hat{G})] * [exp(-GR_I)] *psi(G) - // = \sum_ipw ptilde * fact * ylm * sk * psi (in the code below) - // This is what is called 'becp' in nonlocal pp - std::vector> ca; - - const int it = atom_type[iat]; - const int nproj = paw_element_list[it].get_mstates(); - const int proj_start = start_iprj_ia[iat]; - - ca.resize(nproj); - - for(int iproj = 0; iproj < nproj; iproj ++) - { - ca[iproj] = 0.0; - - // consider use blas subroutine for this part later - for(int ipw = 0; ipw < npw; ipw ++) - { - ca[iproj] += psi[ipw] * std::conj(vkb[iproj+proj_start][ipw]); - } - } - -#ifdef __MPI - Parallel_Reduce::reduce_pool(ca.data(), nproj); - - if(GlobalV::RANK_IN_POOL == 0) - { - paw_atom_list[iat].set_ca(ca, weight); - paw_atom_list[iat].accumulate_rhoij(current_spin); - } -#else - paw_atom_list[iat].set_ca(ca, weight); - paw_atom_list[iat].accumulate_rhoij(current_spin); -#endif - } -} - -/* -std::vector>> Paw_Cell::get_rhoij() -{ - std::vector>> rhoij_all; - rhoij_all.resize(nat); - for(int iat = 0; iat < nat; iat ++) - { - rhoij_all[iat] = paw_atom_list[iat].get_rhoij(); - } - - return rhoij_all; -} -*/ - -void Paw_Cell::get_rhoijp(std::vector> & rhoijp, - std::vector> & rhoijselect, std::vector & nrhoijsel) -{ - - rhoijp.resize(nat); - rhoijselect.resize(nat); - nrhoijsel.resize(nat); - - for(int iat = 0; iat < nat; iat ++) - { - paw_atom_list[iat].convert_rhoij(); - rhoijp[iat] = paw_atom_list[iat].get_rhoijp(); - rhoijselect[iat] = paw_atom_list[iat].get_rhoijselect(); - nrhoijsel[iat] = paw_atom_list[iat].get_nrhoijsel(); - } -} - -void Paw_Cell::paw_nl_psi(const int mode, const std::complex * psi, std::complex * vnlpsi) -{ - ModuleBase::TITLE("Paw_Cell","paw_nl_psi"); - - if(mode == 1) - { - for(int ipw = 0; ipw < npw; ipw ++) - { - vnlpsi[ipw] = psi[ipw]; - } - } - else - { - for(int ipw = 0; ipw < npw; ipw ++) - { - vnlpsi[ipw] = 0.0; - } - } - - for(int iat = 0; iat < nat; iat ++) - { - // ca : - // = \sum_G [\int f(r)r^2j_l(r)dr] * [(-i)^l] * [ylm(\hat{G})] * [exp(-GR_I)] *psi(G) - // = \sum_ipw ptilde * fact * ylm * sk * psi (in the code below) - // This is what is called 'becp' in nonlocal pp - std::vector> ca; - - const int it = atom_type[iat]; - const int nproj = paw_element_list[it].get_mstates(); - const int proj_start = start_iprj_ia[iat]; - - ca.resize(nproj); - - for(int iproj = 0; iproj < nproj; iproj ++) - { - ca[iproj] = 0.0; - - // consider use blas subroutine for this part later - for(int ipw = 0; ipw < npw; ipw ++) - { - ca[iproj] += psi[ipw] * std::conj(vkb[iproj+proj_start][ipw]); - } - } - -#ifdef __MPI - Parallel_Reduce::reduce_pool(ca.data(), nproj); -#endif - - // sum_ij D_ij ca_j - std::vector> v_ca; - v_ca.resize(nproj); - - for(int iproj = 0; iproj < nproj; iproj ++) - { - v_ca[iproj] = 0.0; - for(int jproj = 0; jproj < nproj; jproj ++) - { - if(mode == 0) // V_{NL}|psi> - { - v_ca[iproj] += paw_atom_list[iat].get_dij()[current_spin][iproj*nproj+jproj] * ca[jproj]; - } - else if(mode == 1) // (S+I)|psi> - { - v_ca[iproj] += paw_atom_list[iat].get_sij()[iproj*nproj+jproj] * ca[jproj]; - } - } - } - - // vnl(ipw) = \sum_i ptilde_{iproj}(G) v_ca[iproj] - for(int ipw = 0; ipw < npw; ipw ++) - { - for(int iproj = 0; iproj < nproj; iproj ++) - { - vnlpsi[ipw] += vkb[iproj+proj_start][ipw] * v_ca[iproj]; - } - } - } -} - -void Paw_Cell::paw_nl_force(const std::complex * psi, const double * epsilon, const double * weight, const int nbands , double * force) -{ - ModuleBase::TITLE("Paw_Cell","paw_nl_force"); - - for(int i = 0; i < nat * 3; i ++) - { - force[i] = 0.0; - } - - for(int iband = 0; iband < nbands; iband ++) - { - if(weight[iband] < 1e-8) { continue; -} - for(int iat = 0; iat < nat; iat ++) - { - // ca : - // = \sum_G [\int f(r)r^2j_l(r)dr] * [(-i)^l] * [ylm(\hat{G})] * [exp(-GR_I)] *psi(G) - // = \sum_ipw ptilde * fact * ylm * sk * psi (in the code below) - // This is what is called 'becp' in nonlocal pp - // (but complex conjugate) - std::vector> ca; - std::vector>> dca; - - const int it = atom_type[iat]; - const int nproj = paw_element_list[it].get_mstates(); - const int proj_start = start_iprj_ia[iat]; - - ca.resize(nproj); - dca.resize(3); - for(int i = 0; i < 3; i ++) - { - dca[i].resize(nproj); - } - - for(int iproj = 0; iproj < nproj; iproj ++) - { - ca[iproj] = 0.0; - dca[0][iproj] = 0.0; - dca[1][iproj] = 0.0; - dca[2][iproj] = 0.0; - - // consider use blas subroutine for this part later - for(int ipw = 0; ipw < npw; ipw ++) - { - std::complex overlp = psi[iband*npwx+ipw] * std::conj(vkb[iproj+proj_start][ipw]); - ca[iproj] += overlp; - dca[0][iproj] += overlp * ig[ipw][0]; - dca[1][iproj] += overlp * ig[ipw][1]; - dca[2][iproj] += overlp * ig[ipw][2]; - } - } - -#ifdef __MPI - Parallel_Reduce::reduce_pool(ca.data(), nproj); - Parallel_Reduce::reduce_pool(dca[0].data(), nproj); - Parallel_Reduce::reduce_pool(dca[1].data(), nproj); - Parallel_Reduce::reduce_pool(dca[2].data(), nproj); -#endif - // sum_ij (D_ij - epsilon_n O_ij) ca_j - std::vector> v_ca; - v_ca.resize(nproj); - - for(int iproj = 0; iproj < nproj; iproj ++) - { - v_ca[iproj] = 0.0; - for(int jproj = 0; jproj < nproj; jproj ++) - { - double coeff = paw_atom_list[iat].get_dij()[current_spin][iproj*nproj+jproj] - - paw_atom_list[iat].get_sij()[iproj*nproj+jproj] * epsilon[iband]; - v_ca[iproj] += coeff * ca[jproj]; - } - } - - // force += conjg(v_ca[iproj]) * d_ca[iproj] - // \sum_i ptilde_{iproj}(G) v_ca[iproj] - for(int iproj = 0; iproj < nproj; iproj ++) - { - force[iat*3] -= (v_ca[iproj] * std::conj(dca[0][iproj])).real() * weight[iband]; - force[iat*3+1] -= (v_ca[iproj] * std::conj(dca[1][iproj])).real() * weight[iband]; - force[iat*3+2] -= (v_ca[iproj] * std::conj(dca[2][iproj])).real() * weight[iband]; - } - } - } - - for(int i = 0; i < nat*3; i ++) { force[i] = force[i] * 2.0; -} -} \ No newline at end of file diff --git a/source/module_cell/module_paw/paw_cell.h b/source/module_cell/module_paw/paw_cell.h deleted file mode 100644 index 47c0a690cf..0000000000 --- a/source/module_cell/module_paw/paw_cell.h +++ /dev/null @@ -1,311 +0,0 @@ -// The Paw_Cell class stores PAW-related information in unitcell -// including number of atoms, number of element types, and so on -// it basically serves as an interface between the unitcell class -// and the libpaw library from ABINIT - -#ifndef PAW_CELL -#define PAW_CELL - -#include -#include -#include - -#include "paw_element.h" -#include "paw_atom.h" -#include "module_base/matrix3.h" -#include "module_base/global_variable.h" - -class Paw_Cell -{ - public: - - Paw_Cell(){}; - ~Paw_Cell(){}; - -// PART I. Operations in ABACUS: Preparations & Calculating rhoij - - void init_paw_cell( - const double ecutwfc_in, const double cell_factor_in, - const double omega_in, - const int nat_in, const int ntyp_in, - const int * atom_type_in, const double ** atom_coord_in, - const std::vector & filename_list_in); - - void set_eigts(const int nx_in, const int ny_in, const int nz_in, - const std::complex * eigts1_in, - const std::complex * eigts2_in, - const std::complex * eigts3_in); - - void set_isk(const int nk, const int * isk_in); - void set_currentk(const int ik); - - // Given a list of k points, calculate the structure factors - // exp(-i(k+G)R_I) = exp(-ikR_I) exp(-iG_xR_Ix) exp(-iG_yR_Iy) exp(-iG_zR_Iz) - // as well as the spherical harmonics Ylm(k+G), and gnorm - void set_paw_k( - const int npw_in, const int npwx_in, const double * kpt, - const int * ig_to_ix, const int * ig_to_iy, const int * ig_to_iz, - const double ** kpg, const double tpiba, const double ** gcar); - - // This is one of the core functionalities of this class, which reads a wavefunction - // psi(G), calculates its overlap with all projectors , - // then accumulates the contribution of this wavefunction to rhoij - // Note k-point information is not passed here, but prepared in set_paw_k - void accumulate_rhoij(const std::complex * psi, const double weight); - void reset_rhoij(); - - void init_rhoij(); // set rhoij according to occupation number in xml file - - // returns rhoij for each atom - //std::vector> get_rhoij(); - // returns rhoijp and related info for each atom - void get_rhoijp(std::vector> & rhoijp, - std::vector> & rhoijselect, std::vector & nrhoijsel); - - // calculates vkb, which stores the reciprocal space projectors - // it is of size (nproj_tot,npw), and named vkb according to - // its counterpart in nonlocal PP - void get_vkb(); - - //returns vkb - std::vector>> output_vkb(){return vkb;} - - int get_nproj_tot(){return nproj_tot;} - // map projector to atom - std::vector get_iprj_to_ia(){return iprj_to_ia;} - // map projector to mstate of that element - std::vector get_iprj_to_im(){return iprj_to_im;} - // map projector to lstate of that element - std::vector get_iprj_to_il(){return iprj_to_il;} - // map projector to l quantum number of that element - std::vector get_iprj_to_l() {return iprj_to_l;} - // map projector to m quantum number of that element - std::vector get_iprj_to_m() {return iprj_to_m;} - // start index of projector on atom ia - std::vector get_start_iprj() {return start_iprj_ia;} - // max l quantum number of all elements - int get_lmax(){return lmax;} - - // ylm(r), adapted from initylmg of ABINIT - static std::vector calc_ylm(const int lmax, const double * r); - - // helper function for calc_ylm: Legendre polynomial - static double ass_leg_pol(const int l, const int m, const double arg); - - private: - - // based on list of atom type, calculate total number of projectors - // of this system, then map each projector to atom index, mstate and lstate - // record in iproj_to_ia/im/il - void map_paw_proj(); - - // array of paw_element - std::vector paw_element_list; - - // array of paw_atom - std::vector paw_atom_list; - - int nproj_tot; // total number of projectors - std::vector iprj_to_ia; // map projector to atom - std::vector iprj_to_im; // map projector to mstate of that element - std::vector iprj_to_il; // map projector to lstate of that element - std::vector iprj_to_l; // map projector to l quantum number of that element - std::vector iprj_to_m; // map projector to m quantum number of that element - std::vector start_iprj_ia; // start index of projector on atom ia - - // max l quantum number of all elements - int lmax; - - // atomic positions and types - int nat; - int ntyp; - std::vector atom_type; // the element type of each atom - std::vector> atom_coord; // Cartesian coordinate of each atom (in Bohr) - std::vector nat_type; // #. atoms of each type - // This array arranges the indexes of atoms according to element type - // For example, if atom_type equals 0,1,2,1,2, then - // atom_map is 0,1,3,2,4 - std::vector atom_map; - - // volume of cell - double omega; - - // FFT grid - int nx, ny, nz; - int npw, npwx; // #. of pw for current k point, max #. of pw for all k points - - // The reciprocal space projectors; it is called vkb - // to be consistent with non-local PP - std::vector>> vkb; - - // structure factor ('eigts1-3' from structure_factor class) - // stores exp(- i G R_I) where G = (Gx,0,0), (0,Gy,0) and (0,0,Gz) - std::vector>> eigts1; - std::vector>> eigts2; - std::vector>> eigts3; - - // structure factor of (k+G) for current k point - // dimension : natom * npw - std::vector>> struc_fact; - - // spherical harmonics Y_lm (k+G) for current k point - // dimension : npw * #. (l,m) channels - // This thing is calculated on the fly in treatment of nonlocal PP in ABACUS - // but is calculated and stored in ABINIT - // I'm going to follow the latter - std::vector> ylm_k; - - // dimension : npw - // norm of (k+G), used for interpolation of ptilde(G) - // this is also calculated on the fly in nonlocal PP - // but since it has same dimension of dim 1 of ylm_k - // I'd rather also calculate it once and save it - std::vector gnorm; - - // i(G), used in force calculation - std::vector>> ig; - - void set_ylm(const int npw_in, const double ** kpg); - - std::vector isk; - - int current_k, current_spin; - -// Part II. Operations in ABACUS: V_{NL}|psi> and S|psi> - - public: - - // This function calculates the nonlocal potential V_{NL}|psi> or (S+I)|psi> - // mode = 0 : V_{NL}|psi>, mode = 1 : (S+I)|psi> - void paw_nl_psi(const int mode, const std::complex * psi, std::complex * vnlpsi); - - - void paw_nl_force(const std::complex * psi, const double * epsilon, const double * weight, const int nbands , double * force); - - // set by providing dij explicitly - void set_dij(const int iat, double** dij_in){paw_atom_list[iat].set_dij(dij_in);} - // set by extracting dij from libpaw_interface - void set_dij(); - - // set by providing sij explicitly - void set_sij(const int iat, double* sij_in){paw_atom_list[iat].set_sij(sij_in);} - // set by extracting sij from libpaw_interface - void set_sij(); - -// Part III. Passing info for the initialization of PAW - // The following gathers information needed by LibPAW, they will be inserted - // to proper places in the main program - - // Cutoff energies, sets ecut and ecutpaw - void set_libpaw_ecut(const double ecut_in, const double ecutpaw_in); - // Sets rprimd, gprimd, gmet and ucvol - // Input is latvec and lat0, will calculate the required info - void set_libpaw_cell(const ModuleBase::Matrix3 latvec, const double lat0); - // FFT grid information, sets ngfft and ngfftdg - void set_libpaw_fft(const int nx_in, const int ny_in, const int nz_in, - const int nxdg_in, const int nydg_in, const int nzdg_in, - const int * start_z_in, const int * num_z_in); - // Sets natom, ntypat, typat and xred - void set_libpaw_atom(const int natom_in, const int ntypat_in, const int * typat_in, const double * xred_in); - // Sets filename_list - void set_libpaw_files(); - // Sets XC functional - void set_libpaw_xc(const int xclevel_in, const int ixc_in); - // Sets number of spin channels - void set_nspin(const int nspin_in); - - // Extract the information - double get_libpaw_ecut() {return ecut;} - double get_libpaw_ecutpaw() {return ecutpaw;} - std::vector get_libpaw_rprimd() {return rprimd;} - std::vector get_libpaw_gprimd() {return gprimd;} - std::vector get_libpaw_gmet() {return gmet;} - double get_libpaw_ucvol() {return ucvol;} - std::vector get_libpaw_ngfft() {return ngfft;} - std::vector get_libpaw_ngfftdg() {return ngfftdg;} - int get_libpaw_natom() {return natom;} - int get_libpaw_ntypat() {return ntypat;} - std::vector get_libpaw_typat() {return typat;} - std::vector get_libpaw_xred() {return xred;} - char* get_libpaw_filename_list() {return filename_list;} - int get_libpaw_ixc() {return ixc;} - int get_libpaw_xclevel() {return xclevel;} - int get_nspin() {return nspden;} - - double get_epawdc() {return epawdc * 2.0;} - - int get_nfft() {return nfft;} - int get_nrxx() {return nx*ny*num_z[GlobalV::RANK_IN_POOL];} - int get_val(const int it) {return paw_element_list[it].get_zval();} - int get_zat(const int it) {return paw_element_list[it].get_zat();} - - double calculate_ecore(); - - private: - - bool first_iter; - int count; - - void init_mix_dij(); - void mix_dij(const int iat, double*dij_libpaw); - - std::vector> dij_save; - -// Info to be passed to libpaw_interface: -// 1. ecut, ecutpaw : kinetic energy cutoff of the planewave basis set -// there will be one coarse grid for density/potential, and a fine grid for PAW -// the unit is in Hartree -// 2. rprimd, gprimd : real and reciprocal space lattice vectors, respectively -// unit for rprimd is in Bohr, and for gprimd is in Bohr^-1 -// 3. gmet : reciprocal space metric (bohr^-2) -// 4. ucvol : volume of unit cell (Bohr^3) -// 5. ngfft, ngfftdg : dimension of FFT grids of the corase and fine grids; nfft = ngfftdg[0]*ngfftdg[1]*ngfftdg[2] -// 6. natom, ntypat, typat: #. atoms, #. element types -// and typat records the type of each atom -// 7. xred : coordinate of each atom, in terms of rprimd (namely, direct coordinate) -// 8. filename_list : filename of the PAW xml files for each element - - double ecut, ecutpaw; - std::vector rprimd, gprimd, gmet; - std::vector epsatm; - double ucvol; - std::vector ngfft, ngfftdg; - int nfft; - int natom, ntypat; - std::vector typat; - std::vector xred; - char* filename_list; - int xclevel, ixc; - int nspden, nsppol; - double epawdc; - -// Part IV. Calling Fortran subroutines from libpaw_interface - public: - void prepare_paw(); - void get_vloc_ncoret(double* vloc, double* ncoret); - void init_rho(double** rho); - void set_rhoij(int iat, int nrhoijsel, int size_rhoij, int* rhoijselect, double* rhoijp); - void get_nhat(double** nhat, double* nhatgr); - void calculate_dij(double* vks, double* vxc); - void extract_dij(int iat, int size_dij, double* dij); - void extract_sij(int iat, int size_sij, double* sij); - void calculate_force(double* vks, double* vxc, double* rhor, double* force); - -// Part V. Relevant for parallel computing -// Note about the parallelization of PAW: ABINIT supports the parallelization based on -// real-space grid points, but it has a rather complicated way of determining the parallelization scheme -// Furthermore, I'm calling libpaw to calculate vloc, ncoret, nhat and dij, which presumably will not be the -// most time consuming part. So I opt to not use parallelization in PAW for now. -// The parallelization part here keeps a record of how ABACUS distributes the xy planes, which will be used -// when distributing vloc, ncoret and nhat - - private: - std::vector start_z, num_z; -}; - -namespace GlobalC -{ - extern Paw_Cell paw_cell; -} - -#endif \ No newline at end of file diff --git a/source/module_cell/module_paw/paw_cell_libpaw.cpp b/source/module_cell/module_paw/paw_cell_libpaw.cpp deleted file mode 100644 index 7abdafa3ca..0000000000 --- a/source/module_cell/module_paw/paw_cell_libpaw.cpp +++ /dev/null @@ -1,951 +0,0 @@ -#include "module_base/tool_quit.h" -#include "module_base/tool_title.h" -#include "module_parameter/parameter.h" -#include "paw_cell.h" -#include "module_base/global_variable.h" -#include "module_base/parallel_common.h" - -// The subroutines here are used to gather information from the main ABACUS program -// 1. ecut, ecutpaw : kinetic energy cutoff of the planewave basis set -// there will be one coarse grid for density/potential, and a fine grid for PAW -// the unit is in Hartree -// 2. rprimd, gprimd : real and reciprocal space lattice vectors, respectively -// unit for rprimd is in Bohr, and for gprimd is in Bohr^-1 -// 3. gmet : reciprocal space metric (bohr^-2) -// 4. ucvol : volume of unit cell (Bohr^3) -// 5. ngfft, ngfftdg : dimension of FFT grids of the corase and fine grids -// 6. natom, ntypat, typat: #. atoms, #. element types -// and typat records the type of each atom -// 7. xred : coordinate of each atom, in terms of rprimd (namely, direct coordinate) -// 8. filename_list : filename of the PAW xml files for each element - -// Cutoff energies, sets ecut and ecutpaw -void Paw_Cell::set_libpaw_ecut(const double ecut_in, const double ecutpaw_in) -{ - ModuleBase::TITLE("Paw_Cell", "set_libpaw_ecut"); - ecut = ecut_in; - ecutpaw = ecutpaw_in; -} - -// inverse of 3 by 3 matrix, needed by set_libpaw_cell to calculate gprimd -// adapted from m_symtk/matr3inv of ABINIT - -void matr3inv(std::vector& mat_in, std::vector& mat_out) -{ - - assert(mat_in.size() == 9); - assert(mat_out.size() == 9); - - double t1 = mat_in[4] * mat_in[8] - mat_in[7] * mat_in[5]; - double t2 = mat_in[7] * mat_in[2] - mat_in[1] * mat_in[8]; - double t3 = mat_in[1] * mat_in[5] - mat_in[4] * mat_in[2]; - double det = mat_in[0] * t1 + mat_in[3] * t2 + mat_in[6] * t3; - - double dd; - if (std::abs(det) > 1e-16) - { - dd = 1.0 / det; - } - else - { - ModuleBase::WARNING_QUIT("matr3inv", "matrix is singular!"); - } - - mat_out[0] = t1 * dd; - mat_out[3] = t2 * dd; - mat_out[6] = t3 * dd; - mat_out[1] = (mat_in[6] * mat_in[5] - mat_in[3] * mat_in[8]) * dd; - mat_out[4] = (mat_in[0] * mat_in[8] - mat_in[6] * mat_in[2]) * dd; - mat_out[7] = (mat_in[3] * mat_in[2] - mat_in[0] * mat_in[5]) * dd; - mat_out[2] = (mat_in[3] * mat_in[7] - mat_in[6] * mat_in[4]) * dd; - mat_out[5] = (mat_in[6] * mat_in[1] - mat_in[0] * mat_in[7]) * dd; - mat_out[8] = (mat_in[0] * mat_in[4] - mat_in[3] * mat_in[1]) * dd; -} - -// calculates G = A^T A for 3 by 3 matrix -// G_ij = sum_k A_ki A_kj - -void mattmat(std::vector& mat_in, std::vector& mat_out) -{ - mat_out[0] = mat_in[0] * mat_in[0] + mat_in[1] * mat_in[1] + mat_in[2] * mat_in[2]; - mat_out[1] = mat_in[0] * mat_in[3] + mat_in[1] * mat_in[4] + mat_in[2] * mat_in[5]; - mat_out[2] = mat_in[0] * mat_in[6] + mat_in[1] * mat_in[7] + mat_in[2] * mat_in[8]; - mat_out[3] = mat_in[3] * mat_in[0] + mat_in[4] * mat_in[1] + mat_in[5] * mat_in[2]; - mat_out[4] = mat_in[3] * mat_in[3] + mat_in[4] * mat_in[4] + mat_in[5] * mat_in[5]; - mat_out[5] = mat_in[3] * mat_in[6] + mat_in[4] * mat_in[7] + mat_in[5] * mat_in[8]; - mat_out[6] = mat_in[6] * mat_in[0] + mat_in[7] * mat_in[1] + mat_in[8] * mat_in[2]; - mat_out[7] = mat_in[6] * mat_in[3] + mat_in[7] * mat_in[4] + mat_in[8] * mat_in[5]; - mat_out[8] = mat_in[6] * mat_in[6] + mat_in[7] * mat_in[7] + mat_in[8] * mat_in[8]; -} - -// Sets rprimd, gprimd, gmet and ucvol -// Only real space lattice vector needed, others are to be calculated -void Paw_Cell::set_libpaw_cell(const ModuleBase::Matrix3 latvec, const double lat0) -{ - ModuleBase::TITLE("Paw_Cell", "set_libpaw_cell"); - - rprimd.resize(9); - gprimd.resize(9); - gmet.resize(9); - - rprimd[0] = latvec.e11 * lat0; - rprimd[1] = latvec.e12 * lat0; - rprimd[2] = latvec.e13 * lat0; - rprimd[3] = latvec.e21 * lat0; - rprimd[4] = latvec.e22 * lat0; - rprimd[5] = latvec.e23 * lat0; - rprimd[6] = latvec.e31 * lat0; - rprimd[7] = latvec.e32 * lat0; - rprimd[8] = latvec.e33 * lat0; - - // calculating gprimd, gmet and ucvol, adapted from m_geometry/metric of ABINIT - - // Compute first dimensional primitive translation vectors in reciprocal space - // gprimd from rprimd - // Then, computes metrics for real and recip space rmet and gmet using length - // dimensional primitive translation vectors in columns of rprimd(3,3) and gprimd(3,3). - // gprimd is the inverse transpose of rprimd. - // i.e. $ rmet_{i,j}= \sum_k ( rprimd_{k,i}*rprimd_{k,j} ) $ - // $ gmet_{i,j}= \sum_k ( gprimd_{k,i}*gprimd_{k,j} ) $ - // Also computes unit cell volume ucvol in $\textrm{bohr}^3$ - - // Compute unit cell volume - // ucvol=rprimd(1,1)*(rprimd(2,2)*rprimd(3,3)-rprimd(3,2)*rprimd(2,3))+& - // rprimd(2,1)*(rprimd(3,2)*rprimd(1,3)-rprimd(1,2)*rprimd(3,3))+& - // rprimd(3,1)*(rprimd(1,2)*rprimd(2,3)-rprimd(2,2)*rprimd(1,3)) - ucvol = rprimd[0] * (rprimd[4] * rprimd[8] - rprimd[7] * rprimd[5]) - + rprimd[3] * (rprimd[7] * rprimd[2] - rprimd[1] * rprimd[8]) - + rprimd[6] * (rprimd[1] * rprimd[5] - rprimd[4] * rprimd[2]); - // ucvol = det3r(rprimd) - - if (std::abs(ucvol) < 1e-12) - { - ModuleBase::WARNING_QUIT("set_libpaw_cell", "ucvol vanishingly small"); - } - - // ABACUS allows negative volume, but it seems ABINIT do not - // I am not quite sure why, but to avoid possible complications I will follow ABINIT here - // as the user can always just exchange two axis to make it positive - if (ucvol < 0) - { - ModuleBase::WARNING_QUIT("set_libpaw_cell", "ucvol negative, one way to solve is to exchange two cell axis"); - } - - // Generate gprimd - matr3inv(rprimd, gprimd); - - // Compute reciprocal space metric. - mattmat(gprimd, gmet); -} - -// FFT grid information, sets ngfft and ngfftdg -void Paw_Cell::set_libpaw_fft(const int nx_in, const int ny_in, const int nz_in, - const int nxdg_in, const int nydg_in, const int nzdg_in, - const int * start_z_in, const int * num_z_in) -{ - ModuleBase::TITLE("Paw_Cell", "set_libpaw_fft"); - ngfft.resize(3); - ngfftdg.resize(3); - - ngfft[0] = nx_in; - ngfft[1] = ny_in; - ngfft[2] = nz_in; - - nx = nx_in; - ny = ny_in; - nz = nz_in; - - ngfftdg[0] = nxdg_in; - ngfftdg[1] = nydg_in; - ngfftdg[2] = nzdg_in; - nfft = ngfftdg[0]*ngfftdg[1]*ngfftdg[2]; - -#ifdef __MPI - start_z.resize(GlobalV::NPROC); - num_z.resize(GlobalV::NPROC); - for(int iproc = 0; iproc < GlobalV::NPROC; iproc ++) - { - start_z[iproc] = start_z_in[iproc]; - num_z[iproc] = num_z_in[iproc]; - } -#endif -} - -// Sets natom, ntypat, typat and xred -// !!!!!!!Note : the index stored in typat here will start from 1, not 0 !!!!!! -void Paw_Cell::set_libpaw_atom(const int natom_in, const int ntypat_in, const int* typat_in, const double* xred_in) -{ - ModuleBase::TITLE("Paw_Cell", "set_libpaw_atom"); - natom = natom_in; - ntypat = ntypat_in; - - typat.resize(natom); - xred.resize(3 * natom); - epsatm.resize(ntypat); - - for(int iat = 0; iat < natom; iat ++) - { - typat[iat] = typat_in[iat]; - for(int j = 0; j < 3; j ++) - { - xred[3 * iat + j] = xred_in[3 * iat + j]; - } - } -} - -void Paw_Cell::mix_dij(const int iat, double*dij_paw) -{ - double mixing_beta = 0.1; - - std::cout << "mixing_beta : " << mixing_beta << std::endl; - - const int it = atom_type[iat]; - const int nproj = paw_element_list[it].get_mstates(); - const int size_dij = nproj * (nproj+1) / 2; - for(int i = 0; i < size_dij * nspden; i ++) - { - if(!first_iter) { dij_paw[i] = dij_save[iat][i] * (1.0 - mixing_beta) + dij_paw[i] * mixing_beta; -} - - if(count > 30) { dij_paw[i] = dij_save[iat][i]; -} - - dij_save[iat][i] = dij_paw[i]; - } - - first_iter = false; - count ++; -} - -// Sets filename_list -// I'm going to read directly from STRU file -void Paw_Cell::set_libpaw_files() -{ - ModuleBase::TITLE("Paw_Cell", "set_libpaw_files"); - - filename_list = new char[ntypat*264]; - if(GlobalV::MY_RANK == 0) - { - std::ifstream ifa(PARAM.globalv.global_in_stru.c_str(), std::ios::in); - if (!ifa) - { - ModuleBase::WARNING_QUIT("set_libpaw_files", "can not open stru file"); - } - - std::string line; - while(!ifa.eof()) - { - getline(ifa,line); - if (line.find("PAW_FILES") != std::string::npos) { break; -} - } - - for(int i = 0; i < ntypat*264; i++) - { - filename_list[i] = ' '; - } - for(int i = 0; i < ntypat; i++) - { - std::string filename; - ifa >> filename; - for(int j = 0; j < filename.size(); j++) - { - filename_list[264*i+j] = filename[j]; - } - } - } -#ifdef __MPI - Parallel_Common::bcast_char(filename_list,ntypat*264); -#endif -} - -void Paw_Cell::set_libpaw_xc(const int xclevel_in, const int ixc_in) -{ - ModuleBase::TITLE("Paw_Cell", "set_libpaw_xc"); - xclevel = xclevel_in; - ixc = ixc_in; -} - -void Paw_Cell::set_nspin(const int nspin_in) -{ - ModuleBase::TITLE("Paw_Cell", "set_nspin"); - nspden = nspin_in; - nsppol = nspin_in; -} - -extern "C" -{ - void prepare_libpaw_(double&,double&,double*,double*,double*,double&,int*,int*, - // ecut ecutpaw gmet rprimd gprimd ucvol ngfft ngfftdg - int&,int&,int*,double*,int&,int&,char*,int&,int&,double*); - // natom ntypat typat xred ixc xclevel filename_list nspden nsppol - - void get_vloc_ncoret_(int*, int&,int&, int&, double*,double*,double*,double&,double*,double*,double*); - // ngfftdg,nfft,natom,ntypat,rprimd, gprimd, gmet, ucvol, xred, vloc, ncoret - - void set_rhoij_(int&, int&, int&, int&, int*, double*); - // iatom nrhoijsel size_rhoij nspden rhoijselect rhoijp - - void get_nhat_(int&, int&, double*, int*, int&, int&, double*, double*, double&, double*, double*); - // natom,ntypat,xred, ngfft,nfft,nspden,gprimd, rprimd, ucvol, nhat, nhatgr - - void calculate_dij_(int&, int&, int&, int&, int&, int&, double*, double&, double*, double*, double*, double&); - // natom,ntypat,ixc, xclevel,nfft, nspden,xred, ucvol, gprimd, vks, vxc, epawdc - - void get_dij_(int&, int&, int&, double*); - // iatom,size_dij,nspden,dij - - void get_sij_(int&, int&, double*); - - void init_rho_(int&, int*, int&,int&, int&, double*,double*,double*,double&,double*,double*); - // nspden,ngfftdg,nfft,natom,ntypat,rprimd, gprimd, gmet, ucvol, xred, rho - - void paw_force_(int&, int&, int*, int*, int&,double*,double*,double*,double*,double*,double&,double*,double*,double*,int&, double*,double*); - // natom,ntypat,typat,ngfftdg,nfft,nhat, xred, rprimd, gprimd, gmet, ucvol, vtrial, vxc, rhor, nspden,grad, stress -} - -void Paw_Cell::prepare_paw() -{ - prepare_libpaw_(ecut, ecutpaw, gmet.data(), rprimd.data(), gprimd.data(), ucvol, - ngfft.data(), ngfftdg.data(), natom, ntypat, typat.data(), xred.data(), - ixc, xclevel, filename_list, nspden, nsppol, epsatm.data()); -} - -void Paw_Cell::get_vloc_ncoret(double* vloc, double* ncoret) -{ - double * vloc_tmp, * ncoret_tmp; - vloc_tmp = new double[nfft]; - ncoret_tmp = new double[nfft]; - -#ifdef __MPI - if(GlobalV::RANK_IN_POOL == 0) - { - get_vloc_ncoret_(ngfftdg.data(), nfft, natom, ntypat, rprimd.data(), gprimd.data(), - gmet.data(), ucvol, xred.data(), ncoret_tmp, vloc_tmp); - } - Parallel_Common::bcast_double(vloc_tmp,nfft); - Parallel_Common::bcast_double(ncoret_tmp,nfft); -#else - get_vloc_ncoret_(ngfftdg.data(), nfft, natom, ntypat, rprimd.data(), gprimd.data(), - gmet.data(), ucvol, xred.data(), ncoret_tmp, vloc_tmp); -#endif - - for(int ix = 0; ix < nx; ix ++) - { - for(int iy = 0; iy < ny; iy ++) - { -#ifdef __MPI - for(int iz = 0; iz < num_z[GlobalV::RANK_IN_POOL]; iz ++) - { - int ind_c = ix*ny*num_z[GlobalV::RANK_IN_POOL] + iy*num_z[GlobalV::RANK_IN_POOL] + iz; - int ind_fortran = (iz+start_z[GlobalV::RANK_IN_POOL])*ny*nx + iy*nx + ix; - - vloc[ind_c] = vloc_tmp[ind_fortran]; - ncoret[ind_c] = ncoret_tmp[ind_fortran]; - } -#else - for(int iz = 0; iz < nz; iz ++) - { - int ind_c = ix*ny*nz + iy*nz + iz; - int ind_fortran = iz*ny*nx + iy*nx + ix; - - vloc[ind_c] = vloc_tmp[ind_fortran]; - ncoret[ind_c] = ncoret_tmp[ind_fortran]; - } -#endif - } - } - - delete[] vloc_tmp; - delete[] ncoret_tmp; -} - -void Paw_Cell::set_rhoij(int iat, int nrhoijsel, int size_rhoij, int* rhoijselect, double* rhoijp) -{ - int iat_fortran = iat + 1; //Fortran index starts from 1 !!! - set_rhoij_(iat_fortran,nrhoijsel,size_rhoij,nspden,rhoijselect,rhoijp); -} - -void Paw_Cell::get_nhat(double** nhat, double* nhatgr) -{ - ModuleBase::TITLE("Paw_Cell", "get_nhat"); - - nhatgr = new double[3*nfft]; - double* nhat_tmp; - nhat_tmp = new double[nfft*nspden]; - -#ifdef __MPI - if(GlobalV::RANK_IN_POOL == 0) - { - get_nhat_(natom,ntypat,xred.data(),ngfft.data(),nfft,nspden,gprimd.data(),rprimd.data(), - ucvol,nhat_tmp,nhatgr); - } - Parallel_Common::bcast_double(nhat_tmp,nfft*nspden); -#else - get_nhat_(natom,ntypat,xred.data(),ngfft.data(),nfft,nspden,gprimd.data(),rprimd.data(), - ucvol,nhat_tmp,nhatgr); -#endif - - // I'm not sure about this yet !!! - // need to check for nspin = 2 later - // Fortran is column major, and rhor is of dimension (nfft, nspden) - // so presumably should be this way m - for(int ix = 0; ix < nx; ix ++) - { - for(int iy = 0; iy < ny; iy ++) - { -#ifdef __MPI - for(int iz = 0; iz < num_z[GlobalV::RANK_IN_POOL]; iz ++) - { - int ind_c = ix*ny*num_z[GlobalV::RANK_IN_POOL] + iy*num_z[GlobalV::RANK_IN_POOL] + iz; - int ind_fortran = (iz+start_z[GlobalV::RANK_IN_POOL])*ny*nx + iy*nx + ix; - - if(nspden == 2) - { - nhat[0][ind_c] = nhat_tmp[ind_fortran+nfft]; - nhat[1][ind_c] = nhat_tmp[ind_fortran] - nhat_tmp[ind_fortran+nfft]; - } - else - { - nhat[0][ind_c] = nhat_tmp[ind_fortran]; - } - } -#else - for(int iz = 0; iz < nz; iz ++) - { - int ind_c = ix*ny*nz + iy*nz + iz; - int ind_fortran = iz*ny*nx + iy*nx + ix; - - if(nspden == 2) - { - nhat[0][ind_c] = nhat_tmp[ind_fortran+nfft]; - nhat[1][ind_c] = nhat_tmp[ind_fortran] - nhat_tmp[ind_fortran+nfft]; - } - else - { - nhat[0][ind_c] = nhat_tmp[ind_fortran]; - } - } -#endif - } - } - delete[] nhat_tmp; - delete[] nhatgr; -} - -void Paw_Cell::calculate_dij(double* vks, double* vxc) -{ - ModuleBase::TITLE("Paw_Cell", "calculate_dij"); - double * vks_hartree, * vxc_hartree; - -#ifdef __MPI - double * vks_collected, * vxc_collected; - if(GlobalV::RANK_IN_POOL == 0) - { - vks_hartree = new double[nspden * nfft]; - vxc_hartree = new double[nspden * nfft]; - vks_collected = new double[nspden * nfft]; - vxc_collected = new double[nspden * nfft]; - } - - // Collecting vks and vxc from all processes; I hope there could be a better way - // but this is what I can think of right now. - const int nxy = nx * ny; - const int nrxx = nxy * num_z[GlobalV::RANK_IN_POOL]; - - for(int is = 0; is < nspden; is ++) - { - double * vks_send = new double[num_z[GlobalV::RANK_IN_POOL]]; - double * vxc_send = new double[num_z[GlobalV::RANK_IN_POOL]]; - double * vks_receive = new double[nz]; - double * vxc_receive = new double[nz]; - for(int ixy = 0; ixy < nxy; ixy ++) - { - for(int iz = 0; iz < num_z[GlobalV::RANK_IN_POOL]; iz++) - { - vks_send[iz] = vks[(ixy*num_z[GlobalV::RANK_IN_POOL] + iz) + is*nrxx]; - vxc_send[iz] = vxc[(ixy*num_z[GlobalV::RANK_IN_POOL] + iz) + is*nrxx]; - } - - MPI_Gatherv(vks_send,num_z[GlobalV::RANK_IN_POOL],MPI_DOUBLE,vks_receive,num_z.data(),start_z.data(),MPI_DOUBLE,0,MPI_COMM_WORLD); - MPI_Gatherv(vxc_send,num_z[GlobalV::RANK_IN_POOL],MPI_DOUBLE,vxc_receive,num_z.data(),start_z.data(),MPI_DOUBLE,0,MPI_COMM_WORLD); - - if(GlobalV::RANK_IN_POOL == 0) - { - for(int iz = 0; iz < nz; iz ++) - { - vks_collected[(ixy*nz + iz) + is*nfft] = vks_receive[iz]; - vxc_collected[(ixy*nz + iz) + is*nfft] = vxc_receive[iz]; - } - } - } - delete[] vks_send; - delete[] vxc_send; - delete[] vks_receive; - delete[] vxc_receive; - - if(GlobalV::RANK_IN_POOL == 0) - { - for(int ix = 0; ix < nx; ix ++) - { - for(int iy = 0; iy < ny; iy ++) - { - for(int iz = 0; iz < nz; iz ++) - { - int ind_c = (ix*ny*nz + iy*nz + iz) + is * nfft; - int ind_fortran = iz*ny*nx + iy*nx + ix + is*nfft; - vks_hartree[ind_fortran] = vks_collected[ind_c] / 2.0; - vxc_hartree[ind_fortran] = vxc_collected[ind_c] / 2.0; - } - } - } - } - } - - if(GlobalV::RANK_IN_POOL == 0) - { - calculate_dij_(natom,ntypat,ixc,xclevel,nfft,nspden,xred.data(),ucvol,gprimd.data(),vks_hartree,vxc_hartree,epawdc); - } - - if(GlobalV::RANK_IN_POOL == 0) - { - delete[] vks_hartree; - delete[] vxc_hartree; - delete[] vks_collected; - delete[] vxc_collected; - } - -#else - vks_hartree = new double[nspden * nfft]; - vxc_hartree = new double[nspden * nfft]; - for(int is = 0; is < nspden; is ++) - { - for(int ix = 0; ix < nx; ix ++) - { - for(int iy = 0; iy < ny; iy ++) - { - for(int iz = 0; iz < nz; iz ++) - { - int ind_c = ix*ny*nz + iy*nz + iz + is*nfft; - int ind_fortran = is*nfft + iz*ny*nx + iy*nx + ix; - vks_hartree[ind_fortran] = vks[ind_c] / 2.0; - vxc_hartree[ind_fortran] = vxc[ind_c] / 2.0; - } - } - } - } - calculate_dij_(natom,ntypat,ixc,xclevel,nfft,nspden,xred.data(),ucvol,gprimd.data(),vks_hartree,vxc_hartree,epawdc); - delete[] vks_hartree; - delete[] vxc_hartree; -#endif -} - -void Paw_Cell::extract_dij(int iat, int size_dij, double* dij) -{ - int iat_fortran = iat + 1; - get_dij_(iat_fortran,size_dij,nspden,dij); -} - -void Paw_Cell::extract_sij(int it, int size_sij, double* sij) -{ - int it_fortran = it + 1; - get_sij_(it_fortran,size_sij,sij); -} - -void Paw_Cell::init_rho(double ** rho) -{ - double* rho_tmp; - rho_tmp = new double[nfft*nspden]; - -#ifdef __MPI - if(GlobalV::RANK_IN_POOL == 0) - { - init_rho_(nspden, ngfftdg.data(), nfft, natom, ntypat, rprimd.data(), gprimd.data(), - gmet.data(), ucvol, xred.data(), rho_tmp); - } - Parallel_Common::bcast_double(rho_tmp,nfft*nspden); -#else - init_rho_(nspden, ngfftdg.data(), nfft, natom, ntypat, rprimd.data(), gprimd.data(), - gmet.data(), ucvol, xred.data(), rho_tmp); -#endif - -#ifdef __MPI - // I'm not sure about this yet !!! - // need to check for nspin = 2 later - // Fortran is column major, and rhor is of dimension (nfft, nspden) - // so presumably should be this way - for(int ix = 0; ix < nx; ix ++) - { - for(int iy = 0; iy < ny; iy ++) - { - for(int iz = 0; iz < num_z[GlobalV::RANK_IN_POOL]; iz ++) - { - int ind_c = ix*ny*num_z[GlobalV::RANK_IN_POOL] + iy*num_z[GlobalV::RANK_IN_POOL] + iz; - int ind_fortran = (iz+start_z[GlobalV::RANK_IN_POOL])*ny*nx + iy*nx + ix; - - if(nspden == 2) - { - rho[0][ind_c] = rho_tmp[ind_fortran+nfft]; - rho[1][ind_c] = rho_tmp[ind_fortran] - rho_tmp[ind_fortran+nfft]; - } - else - { - rho[0][ind_c] = rho_tmp[ind_fortran]; - } - } - } - } - -#else - for(int ix = 0; ix < nx; ix ++) - { - for(int iy = 0; iy < ny; iy ++) - { - for(int iz = 0; iz < nz; iz ++) - { - int ind_c = ix*ny*nz + iy*nz + iz; - int ind_fortran = iz*ny*nx + iy*nx + ix; - - if(nspden == 2) - { - rho[0][ind_c] = rho_tmp[ind_fortran+nfft]; - rho[1][ind_c] = rho_tmp[ind_fortran] - rho_tmp[ind_fortran+nfft]; - } - else - { - rho[0][ind_c] = rho_tmp[ind_fortran]; - } - } - } - } -#endif - delete[] rho_tmp; -} - -void Paw_Cell::set_dij() -{ - for(int iat = 0; iat < nat; iat ++) - { - const int it = atom_type[iat]; - const int nproj = paw_element_list[it].get_mstates(); - const int size_dij = nproj * (nproj+1) / 2; - - double* dij_libpaw = new double[size_dij * nspden]; - double** dij; - dij = new double*[nspden]; - for(int is = 0; is < nspden; is ++) - { - dij[is] = new double[nproj * nproj]; - } - -#ifdef __MPI - if(GlobalV::RANK_IN_POOL == 0) - { - extract_dij(iat,size_dij,dij_libpaw); - //mix_dij(iat,dij_libpaw); - } - Parallel_Common::bcast_double(dij_libpaw,size_dij*nspden); -#else - extract_dij(iat,size_dij,dij_libpaw); - //mix_dij(iat,dij_libpaw); -#endif - - for(int is = 0; is < nspden; is ++) - { - for(int jproj = 0; jproj < nproj; jproj ++) - { - for(int iproj = jproj; iproj < nproj; iproj ++) - { - const int ind = iproj * (iproj+1) / 2 + jproj + is*nproj * (nproj+1) / 2; - dij[is][iproj*nproj+jproj] = dij_libpaw[ind] * 2.0; //hartree to rydberg - dij[is][jproj*nproj+iproj] = dij_libpaw[ind] * 2.0; - } - } - } - paw_atom_list[iat].set_dij(dij); - - delete[] dij_libpaw; - for(int is = 0; is < nspden; is ++) - { - delete[] dij[is]; - } - delete[] dij; - } -} - -void Paw_Cell::set_sij() -{ - int at_ind = 0; - for(int it = 0; it < ntypat; it ++) - { - const int nproj = paw_element_list[it].get_mstates(); - const int size_sij = nproj * (nproj+1) / 2 * nspden; - double* sij_libpaw = new double[size_sij]; - double* sij = new double[nproj * nproj]; - -#ifdef __MPI - if(GlobalV::RANK_IN_POOL == 0) { extract_sij(it,size_sij,sij_libpaw); -} - Parallel_Common::bcast_double(sij_libpaw,size_sij*nspden); -#else - extract_sij(it,size_sij,sij_libpaw); -#endif - - for(int jproj = 0; jproj < nproj; jproj ++) - { - for(int iproj = jproj; iproj < nproj; iproj ++) - { - const int ind = iproj * (iproj+1) / 2 + jproj; - sij[iproj*nproj+jproj] = sij_libpaw[ind]; - sij[jproj*nproj+iproj] = sij_libpaw[ind]; - } - } - const int na = nat_type[it]; - for(int ia = 0; ia < na; ia ++) - { - int iat = atom_map[at_ind]; - at_ind ++; - paw_atom_list[iat].set_sij(sij); - } - - delete[] sij_libpaw; - delete[] sij; - } -} - -double Paw_Cell::calculate_ecore() -{ - double charge = 0.0; - double esum = 0.0; - for(int ia = 0; ia < natom; ia ++) - { - const int it = atom_type[ia]; - esum += epsatm[it]; - charge += paw_element_list[it].get_zval(); - } - return esum * charge / ucvol * 2.0; -} - -void Paw_Cell::calculate_force(double* vks, double* vxc, double * rhor, double* force) -{ - ModuleBase::TITLE("Paw_Cell", "calculate_force"); - double * vks_hartree, * vxc_hartree, * rhor_fortran; - double * grad, * nlstr; - - grad = new double[3*natom]; - nlstr = new double[6]; - - for(int i = 0; i < 3*natom; i ++) - { - grad[i] = 0.0; - } - for(int i = 0; i < 6; i ++) - { - nlstr[i] = 0.0; - } - -#ifdef __MPI - double * vks_collected, * vxc_collected, *rhor_collected; - if(GlobalV::RANK_IN_POOL == 0) - { - vks_hartree = new double[nspden * nfft]; - vxc_hartree = new double[nspden * nfft]; - rhor_fortran = new double[nfft]; - vks_collected = new double[nspden * nfft]; - vxc_collected = new double[nspden * nfft]; - rhor_collected = new double[nfft]; - } - - // Collecting vks and vxc from all processes; I hope there could be a better way - // but this is what I can think of right now. - const int nxy = nx * ny; - const int nrxx = nxy * num_z[GlobalV::RANK_IN_POOL]; - - for(int is = 0; is < nspden; is ++) - { - double * vks_send = new double[num_z[GlobalV::RANK_IN_POOL]]; - double * vxc_send = new double[num_z[GlobalV::RANK_IN_POOL]]; - double * vks_receive = new double[nz]; - double * vxc_receive = new double[nz]; - for(int ixy = 0; ixy < nxy; ixy ++) - { - for(int iz = 0; iz < num_z[GlobalV::RANK_IN_POOL]; iz++) - { - vks_send[iz] = vks[(ixy*num_z[GlobalV::RANK_IN_POOL] + iz) + is*nrxx]; - vxc_send[iz] = vxc[(ixy*num_z[GlobalV::RANK_IN_POOL] + iz) + is*nrxx]; - } - - MPI_Gatherv(vks_send,num_z[GlobalV::RANK_IN_POOL],MPI_DOUBLE,vks_receive,num_z.data(),start_z.data(),MPI_DOUBLE,0,MPI_COMM_WORLD); - MPI_Gatherv(vxc_send,num_z[GlobalV::RANK_IN_POOL],MPI_DOUBLE,vxc_receive,num_z.data(),start_z.data(),MPI_DOUBLE,0,MPI_COMM_WORLD); - - if(GlobalV::RANK_IN_POOL == 0) - { - for(int iz = 0; iz < nz; iz ++) - { - vks_collected[(ixy*nz + iz) + is*nfft] = vks_receive[iz]; - vxc_collected[(ixy*nz + iz) + is*nfft] = vxc_receive[iz]; - } - } - } - delete[] vks_send; - delete[] vxc_send; - delete[] vks_receive; - delete[] vxc_receive; - - if(GlobalV::RANK_IN_POOL == 0) - { - for(int ix = 0; ix < nx; ix ++) - { - for(int iy = 0; iy < ny; iy ++) - { - for(int iz = 0; iz < nz; iz ++) - { - int ind_c = (ix*ny*nz + iy*nz + iz) + is * nfft; - int ind_fortran = iz*ny*nx + iy*nx + ix + is*nfft; - vks_hartree[ind_fortran] = vks_collected[ind_c] / 2.0; - vxc_hartree[ind_fortran] = vxc_collected[ind_c] / 2.0; - } - } - } - } - } - - double* rhor_send = new double[num_z[GlobalV::RANK_IN_POOL]]; - double* rhor_receive = new double[nz]; - for(int ixy = 0; ixy < nxy; ixy ++) - { - for(int iz = 0; iz < num_z[GlobalV::RANK_IN_POOL]; iz++) - { - rhor_send[iz] = rhor[ixy*num_z[GlobalV::RANK_IN_POOL] + iz]; - } - - MPI_Gatherv(rhor_send,num_z[GlobalV::RANK_IN_POOL],MPI_DOUBLE,rhor_receive,num_z.data(),start_z.data(),MPI_DOUBLE,0,MPI_COMM_WORLD); - - if(GlobalV::RANK_IN_POOL == 0) - { - for(int iz = 0; iz < nz; iz ++) - { - rhor_collected[ixy*nz + iz] = rhor_receive[iz]; - } - } - } - delete[] rhor_send; - delete[] rhor_receive; - - if(GlobalV::RANK_IN_POOL == 0) - { - for(int ix = 0; ix < nx; ix ++) - { - for(int iy = 0; iy < ny; iy ++) - { - for(int iz = 0; iz < nz; iz ++) - { - int ind_c = ix*ny*nz + iy*nz + iz; - int ind_fortran = iz*ny*nx + iy*nx + ix; - rhor_fortran[ind_fortran] = rhor_collected[ind_c]; - rhor_fortran[ind_fortran] = rhor_collected[ind_c]; - } - } - } - } - - if(GlobalV::RANK_IN_POOL == 0) - { - double* nhatgr; - nhatgr = new double[3*nfft]; - double* nhat_tmp; - nhat_tmp = new double[nfft*nspden]; - - get_nhat_(natom,ntypat,xred.data(),ngfft.data(),nfft,nspden,gprimd.data(),rprimd.data(), - ucvol,nhat_tmp,nhatgr); - - paw_force_(natom,ntypat,typat.data(),ngfft.data(),nfft,nhat_tmp,xred.data(), - rprimd.data(),gprimd.data(),gmet.data(),ucvol,vks_hartree,vxc_hartree,rhor_fortran,nspden,grad,nlstr); - - delete[] nhatgr; - delete[] nhat_tmp; - } - - Parallel_Common::bcast_double(grad,3*natom); - Parallel_Common::bcast_double(nlstr,6); - - if(GlobalV::RANK_IN_POOL == 0) - { - delete[] vks_hartree; - delete[] vxc_hartree; - delete[] vks_collected; - delete[] vxc_collected; - delete[] rhor_collected; - delete[] rhor_fortran; - } - -#else - vks_hartree = new double[nspden * nfft]; - vxc_hartree = new double[nspden * nfft]; - rhor_fortran = new double[nfft]; - for(int is = 0; is < nspden; is ++) - { - for(int ix = 0; ix < nx; ix ++) - { - for(int iy = 0; iy < ny; iy ++) - { - for(int iz = 0; iz < nz; iz ++) - { - int ind_c = ix*ny*nz + iy*nz + iz + is*nfft; - int ind_fortran = is*nfft + iz*ny*nx + iy*nx + ix; - vks_hartree[ind_fortran] = vks[ind_c] / 2.0; - vxc_hartree[ind_fortran] = vxc[ind_c] / 2.0; - } - } - } - } - for(int ix = 0; ix < nx; ix ++) - { - for(int iy = 0; iy < ny; iy ++) - { - for(int iz = 0; iz < nz; iz ++) - { - int ind_c = ix*ny*nz + iy*nz + iz; - int ind_fortran = iz*ny*nx + iy*nx + ix; - rhor_fortran[ind_fortran] = rhor[ind_c]; - rhor_fortran[ind_fortran] = rhor[ind_c]; - } - } - } - double* nhatgr; - nhatgr = new double[3*nfft]; - double* nhat_tmp; - nhat_tmp = new double[nfft*nspden]; - - get_nhat_(natom,ntypat,xred.data(),ngfft.data(),nfft,nspden,gprimd.data(),rprimd.data(), - ucvol,nhat_tmp,nhatgr); - - paw_force_(natom,ntypat,typat.data(),ngfft.data(),nfft,nhat_tmp,xred.data(), - rprimd.data(),gprimd.data(),gmet.data(),ucvol,vks_hartree,vxc_hartree,rhor_fortran,nspden,grad,nlstr); - - delete[] nhatgr; - delete[] nhat_tmp; - - delete[] vks_hartree; - delete[] vxc_hartree; - delete[] rhor_fortran; -#endif - - for(int i = 0; i < 3*natom; i++) - { - force[i] = 0.0; - } - - for(int iat = 0; iat < natom; iat ++) - { - for(int mu = 0; mu < 3; mu ++) - { - force[3*iat+mu] -= (grad[3*iat] * gprimd[mu] + - grad[3*iat+1] * gprimd[mu+3] + grad[3*iat+2] * gprimd[mu+6]); - } - } - - delete[] grad; - delete[] nlstr; - -} \ No newline at end of file diff --git a/source/module_cell/module_paw/paw_element.cpp b/source/module_cell/module_paw/paw_element.cpp deleted file mode 100644 index 30419e2ae4..0000000000 --- a/source/module_cell/module_paw/paw_element.cpp +++ /dev/null @@ -1,334 +0,0 @@ -#include "paw_element.h" -#include "module_base/tool_title.h" -#include "module_base/tool_quit.h" -#include - -void Paw_Element::init_paw_element(const double ecutwfc_in, const double cell_factor_in) -{ - this -> ecutwfc = ecutwfc_in; - this -> cell_factor = cell_factor_in; -} - -void Paw_Element::read_paw_xml(std::string filename) -{ - ModuleBase::TITLE("Paw_Element","read_paw_xml"); - - std::string line; - - std::ifstream ifs(filename.c_str()); - if(ifs.fail()) - { - ModuleBase::WARNING_QUIT("paw_element.cpp","xml file not found!"); - } - -// ============================================================ -// 1. symbol, Zat, core and valence electrons -// example : -// ============================================================ - line = this->scan_file(ifs, "symbol = this->extract_string(line,"symbol="); - this->Zat = this->extract_double(line,"Z="); - this->core = this->extract_double(line,"core="); - this->val = this->extract_double(line,"valence="); - - this->reset_buffer(ifs); - -// ============================================================ -// 2. cutoff radius -// example : -// ============================================================ - line = this->scan_file(ifs, "rcut = this->extract_double(line,"rc="); - - this->reset_buffer(ifs); - -// ============================================================ -// 3. number of projector channels and corresponding l values, and occupation numbers -// example : -// -// -// -// -// -// ============================================================ - nstates = this->count_nstates(ifs); - - this->reset_buffer(ifs); - - lstate.resize(nstates); - lstate_occ.resize(nstates); - lmax = 0; - for(int istate = 0; istate < nstates; istate ++) - { - line = this->scan_file(ifs, "lstate[istate] = this->extract_int(line,"l="); - lmax = std::max(lmax, lstate[istate]); - - size_t pos = line.find("f="); - if(pos!=std::string::npos) - { - this->lstate_occ[istate] = this->extract_double(line,"f="); - } - else - { - this->lstate_occ[istate] = 0.0; - } - } - - this->nstates_to_mstates(); - - this->reset_buffer(ifs); - -// ============================================================ -// 4. the radial grid -// example : -// -// -// ... -// -// -// ... -// -// ============================================================ - line = this->scan_file(ifs, "extract_string(line,"eq="); - if(grid_type != "r=a*(exp(d*i)-1)") - { - ModuleBase::WARNING_QUIT("read_paw_xml","grid type not implemented yet!"); - } - - rstep = this->extract_double(line,"a="); - lstep = this->extract_double(line,"d="); - int istart = this->extract_int(line,"istart="); - int iend = this->extract_int(line,"iend="); - - nr = iend - istart + 1; - - rr.resize(nr); - dr.resize(nr); - - line = this->scan_file(ifs, ""); - - for(int ir = 0; ir < nr; ir ++) - { - ifs >> rr[ir]; - //double tmp = rstep * (exp(lstep * double(ir)) - 1); - //assert(std::abs(rr[ir] - tmp) < 1e-8); - } - - line = this->scan_file(ifs, ""); - - for(int ir = 0; ir < nr; ir ++) - { - ifs >> dr[ir]; - } - - this->get_nrcut(); - -// ============================================================ -// 5. real-space projector functions -// example: -// ============================================================ - ptilde_r.resize(nstates); - - for(int istate = 0; istate < nstates; istate ++) - { - ptilde_r[istate].resize(nr); - line = this->scan_file(ifs, "> ptilde_r[istate][ir]; - } - } - -// ============================================================ -// 6. reciprocal-space projector functions -// performing spherical bessel transformation -// ============================================================ - - this -> transform_ptilde(); -} - -std::string Paw_Element::scan_file(std::ifstream &ifs, std::string pattern) -{ - std::string line; - - while (!ifs.eof()) - { - getline(ifs,line); - if (line.find(pattern) != std::string::npos) - { - //replace all quotation marks by space - //to make it easier for later operations - std::replace( line.begin(), line.end(), '"', ' '); - - return line; - } - } - - ModuleBase::WARNING_QUIT("Paw_Element::scan_file","pattern not found in xml file!"); - return nullptr; -} - -double Paw_Element::extract_double(std::string line, std::string key) -{ - size_t index = line.find(key); - if (index != std::string::npos) - { - std::stringstream tmp; - double value; - tmp << line.substr(index+key.length()); - tmp >> value; - - return value; - } - else - { - ModuleBase::WARNING_QUIT("Paw_Element::extract_double","key not found in line!"); - } - - return 0; -} - -std::string Paw_Element::extract_string(std::string line, std::string key) -{ - size_t index = line.find(key); - if (index != std::string::npos) - { - std::stringstream tmp; - std::string value; - tmp << line.substr(index+key.length()); - tmp >> value; - - return value; - } - else - { - ModuleBase::WARNING_QUIT("Paw_Element::extract_double","key not found in line!"); - } - - return nullptr; -} - -int Paw_Element::extract_int(std::string line, std::string key) -{ - size_t index = line.find(key); - if (index != std::string::npos) - { - std::stringstream tmp; - int value; - tmp << line.substr(index+key.length()); - tmp >> value; - - return value; - } - else - { - ModuleBase::WARNING_QUIT("Paw_Element::extract_double","key not found in line!"); - } - - return 0; -} - -int Paw_Element::count_nstates(std::ifstream &ifs) -{ - - std::string line; - - while (!ifs.eof()) - { - getline(ifs,line); - if (line.find("") != std::string::npos) - { - break; - } - } - - nstates = 0; - while (!ifs.eof()) - { - getline(ifs,line); - if (line.find("") != std::string::npos) - { - break; - } - nstates ++; - } - - return nstates; - -} - -void Paw_Element::reset_buffer(std::ifstream &ifs) -{ - ifs.clear(); - ifs.seekg (0, std::ios::beg); -} - -// s orbital : 0 -// p orbital : -1,0,1 -// d orbital : -2,-1,0,1,2 -// etc. -void Paw_Element::nstates_to_mstates() -{ - mstates = 0; - for(int istate = 0; istate < nstates; istate ++) - { - mstates += (2 * lstate[istate] + 1); - } - - mstate.resize(mstates); - im_to_istate.resize(mstates); - mstate_occ.resize(mstates); - - int index = 0; - for(int istate = 0; istate < nstates; istate ++) - { - int nm = 2 * lstate[istate] + 1; - for(int im = 0; im < nm; im ++) - { - mstate[index] = im - lstate[istate]; - im_to_istate[index] = istate; - mstate_occ[index] = lstate_occ[istate] / double(nm); - index ++; - } - } - - assert(index == mstates); -} - -void Paw_Element::get_nrcut() -{ - - if(rcut > rr[nr-1]) - { - ModuleBase::WARNING_QUIT("Paw_Element::get_nrcut","rcut > rr[nr-1], something wrong!"); - } - - // binary search - int i,j,jm; - - i=0; - j=nr-1; - - while (j-i>1) - { - jm=(i+j)/2; - if(rcut < rr[jm]) - { - j=jm; - } - else - { - i=jm; - } - } - - nrcut = j; -} \ No newline at end of file diff --git a/source/module_cell/module_paw/paw_element.h b/source/module_cell/module_paw/paw_element.h deleted file mode 100644 index 79ec4498fe..0000000000 --- a/source/module_cell/module_paw/paw_element.h +++ /dev/null @@ -1,157 +0,0 @@ -// The Paw_Element class reads information from PAW xml input files -// and stores them in corresponding data structures -// Since most of the operations will be carried out using libpaw from ABINIT -// only part of information is necessary - -#ifndef PAW_ELEMENT -#define PAW_ELEMENT - -#include -#include -#include -#include - -class Paw_Element -{ - public: - - Paw_Element(){}; - ~Paw_Element(){}; - -//=================================================== -// In paw_element.cpp : subroutines for reading paw xml file -//=================================================== - - void read_paw_xml(std::string filename); //read info from paw file - - private: - - //some helper functions for reading the xml file - //scan for line containing certain pattern from file - std::string scan_file(std::ifstream &ifs, std::string pattern); - - //reset input buffer to the beginning - void reset_buffer(std::ifstream &ifs); - - //extracting values from line - //this part should be written with template; will try later - std::string extract_string(std::string line, std::string key); - double extract_double(std::string line, std::string key); - int extract_int (std::string line, std::string key); - - int count_nstates(std::ifstream &ifs); //count nstates - void nstates_to_mstates(); //from nstates to mstates - - void get_nrcut(); //find grid point corresponding to certain radius r - - double Zat, core, val; //atomic number, core electron & valence electron - std::string symbol; //element symbol - - double rcut; //radius of augmentation sphere - int nr, nrcut; //size of radial grid; radial grid point corresponding to rcut - //note : nrcut will be the upper bound of later radial integrations - - int nstates; //number of channels (quantum numbers n,l) - std::vector lstate; //l quantum number of each channel - int lmax; // max of quantum number l - - std::vector lstate_occ; //occupation number of each (n,l) channel - - int mstates; //#. m states (for each (n,l) channel, there will be 2l+1 m states) - std::vector mstate; //m quantum number of each mstate - std::vector im_to_istate; //map from mstate to (n,l) channel (namely nstates) - - std::vector mstate_occ; //occupation number of each mstate - - //for log grid, r_i = rstep * exp[(lstep * i)-1] - //rstep <-> a, lstep <-> d from xml file - double lstep, rstep; - std::vector rr, dr; //radial grid and increments - std::vector> ptilde_r, ptilde_q; //projector functions in real and reciprocal space - std::vector> d2ptilde_q; //2nd derivative; for spline - std::vector qgrid; //the q grid on which ptilde_q and d2ptilde_q are defined - -//=================================================== -// In paw_sphbes.cpp : subroutines for carrying out spherical bessel -// transformation of the projector functions -//=================================================== - - public: - - // some of the functions should be put in a math lib - // but later - - // spherical bessel function and derivative, - // adapted from m_special_funcs/paw_jbessel_4spline and m_paw_numeric/paw_jbessel of ABINIT - static void spherical_bessel_function(const int l, const double xx, - double & bes, double & besp, const bool calc_der); - - //Note as grid information and rcut is already in this class - //I have chosen not to pass them around - - double spherical_bessel_transform(const int l, std::vector & fr, const double q) const; - - //some helper functions for carrying out spherical bessel transformation - //will switch to the one in math lib later - - // simpson integration - double simpson_integration(std::vector & f) const; - - // some preparation for simpson integration - void prepare_simpson_integration(const double r_for_intg, int & meshsz, std::vector & simp_fact) const; - - // helper function : spline and splint, for cubic interpolation - // adapted from m_paw_numeric/paw_spline of ABINIT - void spline(const std::vector & r, const std::vector & f, - std::vector & d2f, const double yp1, const double ypn) const; - - // f is the function stored on grid rr, x is the value at which to evaluate - // adapted from m_splines/splfit from ABINIT - double splint(const std::vector & r, const std::vector & f, - const std::vector & d2f, const double x) const; - - private: - - // converts projectors from real to reciprocal space - // ptilde_l(q) = int_0^{rc} dr r^2 ptilde_l(r) j_l(qr) - // this is doing the same work as calculating ffspl in libpaw - void transform_ptilde(); - -//=================================================== -// In paw_interface.cpp : communication with other classes -//=================================================== - - public: - - // ecutwfc_in : unit in Rydberg - void init_paw_element(const double ecutwfc_in, const double cell_factor_in); - - //atomic number - int get_zat(){return Zat;} - //#. valence electrons - int get_zval(){return val;} - //#. m states (for each (n,l) channel, there will be 2l+1 m states) - int get_mstates(){return mstates;} - //number of channels (quantum numbers n,l) - int get_nstates(){return nstates;} - //l quantum number of each channel - std::vector get_lstate(){return lstate;} - //m quantum number of each mstate - std::vector get_mstate(){return mstate;} - //map from mstate to (n,l) channel (namely nstates) - std::vector get_im_to_istate(){return im_to_istate;} - //max quantum nubmer l - int get_lmax(){return lmax;} - - std::vector get_mstate_occ(){return mstate_occ;} - - // return ptilde_q for a given channel at a given q_in, using spline - double get_ptilde(const int istate_in, const double q_in, const double omega); - - private: - - double ecutwfc; - double cell_factor; -}; - -#endif \ No newline at end of file diff --git a/source/module_cell/module_paw/paw_sphbes.cpp b/source/module_cell/module_paw/paw_sphbes.cpp deleted file mode 100644 index 85ec3040c7..0000000000 --- a/source/module_cell/module_paw/paw_sphbes.cpp +++ /dev/null @@ -1,387 +0,0 @@ -#include "module_base/constants.h" -#include "module_base/tool_quit.h" -#include "module_base/tool_title.h" -#include "paw_element.h" - -double Paw_Element::get_ptilde(const int istate_in, const double q_in, const double omega) -{ - // multiply by a factor 4pi / sqrt(omega) - const double factor = ModuleBase::FOUR_PI / std::sqrt(omega); - - return this->splint(qgrid, ptilde_q[istate_in], d2ptilde_q[istate_in], q_in) * factor; -} - -// ptilde_l(q) = int_0^{rc} dr r ptilde_l(r) j_l(qr) -// and 2nd derivative d2ptilde_l(q) for spline -void Paw_Element::transform_ptilde() -{ - // Defining the q grid; I will be following Quantum Espresso here - double dq = 0.01; - int nq = int( (std::sqrt(ecutwfc) / dq + 4) * cell_factor ); - - std::vector integrand; - integrand.resize(nr); - - qgrid.resize(nq); - for (int iq = 0; iq < nq; iq++) - { - qgrid[iq] = double(iq) * dq; - } - - ptilde_q.resize(nstates); - d2ptilde_q.resize(nstates); - for(int istate = 0; istate < nstates; istate ++) - { - ptilde_q[istate].resize(nq); - d2ptilde_q[istate].resize(nq); - int l = lstate[istate]; // the l quantum number - - for (int iq = 0; iq < nq; iq++) - { - ptilde_q[istate][iq] = this->spherical_bessel_transform(l, ptilde_r[istate], qgrid[iq]); - } - - // end point condition for spline - double yp1 = 0.0, ypn; - if(l == 1) - { - for(int ir = 0; ir < nr; ir ++) - { - integrand[ir] = ModuleBase::TWO_PI * ptilde_r[istate][ir] * std::pow(rr[ir], 3); - } - yp1 = this -> simpson_integration(integrand) / 3.0; - } - - double bes, besp; - for(int ir = 0; ir < nr; ir ++) - { - double x = rr[ir] * double(nq - 1) * dq; - - this -> spherical_bessel_function(l,x,bes,besp,1); - integrand[ir] = ModuleBase::TWO_PI * besp * ptilde_r[istate][ir] * std::pow(rr[ir], 3); - } - - ypn = this -> simpson_integration(integrand); - - this -> spline(qgrid, ptilde_q[istate], d2ptilde_q[istate],yp1,ypn); - } -} - -// int_0^{rc} dr r fr(r) j_l(qr) -double Paw_Element::spherical_bessel_transform(const int l, std::vector & fr, const double q) const -{ - - if(std::abs(q) < 1e-8 && l != 0) return 0.0; - - assert(fr.size() == nr); - std::vector integrand; - integrand.resize(nr); - - if(std::abs(q) < 1e-8) - { - for(int ir = 0; ir < nr; ir++) - { - integrand[ir] = fr[ir] * rr[ir] * rr[ir]; // r^2 j_l(qr) ptilde(r) - } - } - else - { - for(int ir = 0; ir < nr; ir++) - { - double x = rr[ir] * q; - double sph_bes, tmp; - this-> spherical_bessel_function(l,x,sph_bes,tmp,0); - integrand[ir] = sph_bes * fr[ir] * rr[ir] * rr[ir]; // r^2 j_l(qr) ptilde(r) - } - } - - return this->simpson_integration(integrand); -} - -void Paw_Element::spherical_bessel_function(const int l, const double xx, - double & bes, double & besp, const bool calc_der) -{ - - double tol = 0.01, prec = 1e-15; - int imax = 40; - - switch (l) - { - case 0: - if(xx < tol){ - bes = 1.0-std::pow(xx,2)/6.0*(1.0-std::pow(xx,2)/20.0); - if(calc_der) besp= (-10.0+xx*xx)*xx/30.0; - } - else{ - bes = sin(xx)/xx; - if(calc_der) besp= -(sin(xx)-xx*cos(xx))/std::pow(xx,2); - } - break; - case 1: - if(xx < tol){ - bes = (10.0-xx*xx)*xx/30.0; - if(calc_der) besp= (10.0-3.0*xx*xx)/30.0; - } - else{ - bes = (sin(xx)-xx*cos(xx))/std::pow(xx,2); - if(calc_der) besp= ((xx*xx-2.0)*sin(xx)+2.0*xx*cos(xx))/std::pow(xx,3); - } - break; - case 2: - if(xx < tol){ - bes = xx*xx/15.0-std::pow(xx,4)/210.0; - if(calc_der) besp= (1.0-xx*xx/7.0)*2.0*xx/15.0; - } - else{ - bes = ((3.0-std::pow(xx,2))*sin(xx)-3.0*xx*cos(xx))/std::pow(xx,3); - if(calc_der) besp= ((4.0*xx*xx-9.0)*sin(xx)+(9.0-xx*xx)*xx*cos(xx))/std::pow(xx,4); - } - break; - case 3: - if(xx < tol){ - bes=xx*xx*xx/105.0-std::pow(xx,5)/1890.0+std::pow(xx,7)/83160.0; - if(calc_der) besp= (1.0/35-xx*xx/378.0+std::pow(xx,4)/11880.0)*xx*xx; - } - else{ - bes=(15.0*sin(xx)-15.0*xx*cos(xx)-6.0*std::pow(xx,2)*sin(xx)+std::pow(xx,3)*cos(xx))/std::pow(xx,4); - if(calc_der) besp= ((-60.0+27.0*xx*xx-std::pow(xx,4))*sin(xx)+(60.0*xx-7.0*std::pow(xx,3))*cos(xx))/std::pow(xx,5); - } - break; - default: - if (std::abs(xx) < prec){ - bes = 0.0; - besp = 0.0; - } - else - { - double xxinv = 1.0 / xx; - if(xx < double(l)) - { - double fact = 1.0; - for(int il = 1; il < l+1; il ++) - { - fact=fact*xx/double(2*il+1); - } - - double xx2=0.5*xx*xx; - double jn = 1.0, jr = 1.0; - int ii = 0; - while(std::abs(jr)>=prec && iiprec) ModuleBase::WARNING_QUIT("spherical_bessel_function","Bessel function did not converge!"); - - if(calc_der) - { - double factp=fact*xx/double(2*l+3); - double jnp = 1.0; - jr = 1.0; - ii = 0; - while(std::abs(jr)>=prec && iiprec) ModuleBase::WARNING_QUIT("spherical_bessel_function","1st der. of Bessel function did not converge!"); - } - } - else - { - double jn =sin(xx)*xxinv; - double jnp=(-cos(xx)+jn)*xxinv; - double jr; - for(int il=2; il < l+2; il++) - { - jr=-jn+double(2*il-1)*jnp*xxinv; - jn=jnp; - jnp=jr; - } - bes=jn; - if(calc_der) besp =-jnp+jn *xxinv*double(l); - } - } - } -} - -// Adapted from m_pawrad/pawrad_init and m_pawrad/simp_gen -// as well as other relevant codes from ABINIT -// Only radial grid a*(exp(d*i)-1) for now (will add more if needed later) -// which corresponds to mesh_type=2 in simp_gen -// search for case("r=a*(exp(d*i)-1)") in m_pawpsp.F90, for example -double Paw_Element::simpson_integration(std::vector & f) const -{ - int ir=nr-1; - while (std::abs(f[ir]) < 1e-20) - { - ir=ir-1; - } - - //stores factors for carrying out simpson integration - std::vector simp_fact; - int simp_int_meshsz; - - int mmax=std::min(ir+1,nr); - this->prepare_simpson_integration(rr[mmax], simp_int_meshsz, simp_fact); - - double val = 0.0; - for (int i=0; i & simp_fact) const -{ -// generate rad_factor - std::vector rad_fact; - rad_fact.resize(nr); - - simp_fact.resize(nr); - std::fill(simp_fact.begin(), simp_fact.end(), 0.0); - - int isim = 2; - double stepint = lstep; - - rad_fact[0] = rstep; - for(int ir=1; ir < nr; ir++) - { - rad_fact[ir] = rr[ir] + rstep; - } - -// get mesh for integration - meshsz = nr; - if (r_for_intg > 0.0) - { - int nr_for_intg = int(1e-8+std::log(1.0+r_for_intg/rstep)/lstep)+1; - int ir = std::min(nr_for_intg, nr); - if (ir < nr) - { - if (std::abs(rr[ir+1]-r_for_intg) < std::abs(rr[ir]-r_for_intg)) ir=ir+1; - } - if (ir > 1) - { - if (std::abs(rr[ir-1]-r_for_intg) < std::abs(rr[ir]-r_for_intg)) ir=ir-1; - } - meshsz = ir; - } - - if(meshsz == nr) meshsz -= 1; - //std::cout << "meshsz : " << meshsz << std::endl; - -//get simp_fact - double hh = stepint / 3.0; - - simp_fact[meshsz] = hh * rad_fact[meshsz]; - - int ir_last = 0; - for(int ir = meshsz; ir > isim - 1; ir-=2) - { - simp_fact[ir-1]=4.0*hh*rad_fact[ir-1]; - simp_fact[ir-2]=2.0*hh*rad_fact[ir-2]; - ir_last=ir-2; - } - - simp_fact[ir_last] = 0.5 * simp_fact[ir_last]; - - //for(int ir=0;ir & r, const std::vector & f, - std::vector & d2f, const double yp1, const double ypn) const -{ - assert(f.size() > 1); - assert(f.size() == d2f.size()); - assert(r.size() == f.size()); - - int size = f.size(); - - std::vector tmp; - - tmp.resize(size); - - for(int i = 0; i < size - 1; i++) - { - if(r[i] >= r[i+1]) ModuleBase::WARNING_QUIT("Paw_Element","The knots must be strictly increasing!"); - } - - int ibcbeg=1; if(yp1>1e30) ibcbeg=0; - int ibcend=1; if(ypn>1e30) ibcend=0; - - //Set the first and last equations - if (ibcbeg==0){ - d2f[0] = 0.0; - tmp[0] = 0.0; - } - else - { - d2f[0] = -0.5; - tmp[0] = (3.0/(r[1]-r[0]))*((f[1]-f[0])/(r[1]-r[0])-yp1); - } - - if (ibcend==0){ - d2f[size-1] = 0.0; - tmp[size-1] = 0.0; - } - else{ - d2f[size-1] = 0.5; - tmp[size-1] = (3.0/(r[size-1]-r[size-2]))*(ypn-(f[size-1]-f[size-2])/(r[size-1]-r[size-2])); - } - - //Set the intermediate equations - for(int i=1;i-1;k--) - { - d2f[k]=d2f[k]*d2f[k+1]+tmp[k]; - } - -} - -// Note : it is required that r is uniformly spaced -double Paw_Element::splint(const std::vector & r, const std::vector & f, - const std::vector & d2f, const double x) const -{ - - double rmin = r[0]; - double rmax = r[r.size() - 1]; - - double de = (rmax - rmin) / double(r.size() - 1); - - double de2_dby_six = de* de / 6.0; - double de_dby_six = de / 6.0; - - // if new argument is beyond end points, take value at end point - if(x <= rmin) return f[0]; - if(x >= rmax) return f[r.size() - 1]; - - int jspl = std::floor((x - rmin)/de); - double d = x - r[jspl]; - double bb = d / de; - double aa = 1.0 - bb; - double cc = aa*(aa*aa - 1.0) * de2_dby_six; - double dd = bb*(bb*bb - 1.0) * de2_dby_six; - return aa * f[jspl] + bb*f[jspl+1] + cc*d2f[jspl] + dd*d2f[jspl+1]; - -} \ No newline at end of file diff --git a/source/module_cell/module_paw/test/C.xml b/source/module_cell/module_paw/test/C.xml deleted file mode 100644 index a4f018e088..0000000000 --- a/source/module_cell/module_paw/test/C.xml +++ /dev/null @@ -1,12785 +0,0 @@ - - - - - - - - - - - - - - - - - - - 0.0000000000000000E+00 5.3789209167749296E-06 1.0788442760701569E-05 - 1.6228739621854767E-05 2.1699986580715042E-05 2.7202359713804002E-05 - 3.2736036099350844E-05 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-remove_definitions(-D__MPI) - -install(FILES sphbes_ref.dat func.dat qlist.dat fq_ref.dat - qlist1.dat fq.dat d2fq_ref.dat qlist2.dat fq_fit_ref.dat - kpg.dat ylm_ref.dat leg_pol.dat kpg1.dat igxyz.dat - eigts.dat ca.dat rhoij.dat vkb_ref.dat - Si_test.xml gnorm.dat ptilde_ref.dat psi.dat rhoij1.dat vnlpsi_ref.dat - H.LDA_PW-JTH.xml Fe.GGA_PBE-JTH.xml O.GGA_PBE-JTH.xml Si.GGA_PBE-JTH.xml - STRU snlpsi_ref.dat vloc.dat ncoret.dat rhoij nhat.dat dij_ref C.xml H.xml rho0.dat - veff rhoij1 vks.dat vxc.dat dij_in.dat rhor.dat - DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -install(FILES C.xml H.xml -DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -AddTest( - TARGET Test_Paw - LIBS parameter ${math_libs} base device - SOURCES test_paw.cpp ../paw_element.cpp ../paw_sphbes.cpp ../paw_atom.cpp -) - -AddTest( - TARGET Test_Paw1 - LIBS parameter ${math_libs} base device - SOURCES test_paw1.cpp ../paw_element.cpp ../paw_sphbes.cpp ../paw_cell.cpp ../paw_atom.cpp -) - -AddTest( - TARGET Test_Paw2 - LIBS parameter ${math_libs} base device - SOURCES test_paw2.cpp ../paw_atom.cpp -) - -AddTest( - TARGET Test_Paw3 - LIBS parameter ${math_libs} base device libpaw_interface - SOURCES test_paw3.cpp ../paw_atom.cpp ../paw_cell_libpaw.cpp -) -add_dependencies(Test_Paw3 libpaw_interface) - -AddTest( - TARGET Test_Paw4 - LIBS parameter ${math_libs} base device libpaw_interface - SOURCES test_paw4.cpp ../paw_atom.cpp ../paw_cell_libpaw.cpp -) -add_dependencies(Test_Paw4 libpaw_interface) - -AddTest( - TARGET Test_Paw5 - LIBS parameter ${math_libs} base device - SOURCES test_paw5.cpp ../paw_element.cpp ../paw_sphbes.cpp ../paw_cell.cpp ../paw_atom.cpp -) \ No newline at end of file diff --git a/source/module_cell/module_paw/test/Fe.GGA_PBE-JTH.xml b/source/module_cell/module_paw/test/Fe.GGA_PBE-JTH.xml deleted file mode 100644 index b88f18e54d..0000000000 --- a/source/module_cell/module_paw/test/Fe.GGA_PBE-JTH.xml +++ /dev/null @@ -1,12645 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - 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a/source/module_cell/module_paw/test/fort.7 +++ /dev/null @@ -1,30 +0,0 @@ - Pseudopotential format is: paw10 - basis_size (lnmax)= 3 (lmn_size= 5), orbitals= 0 0 1 - Spheres core radius: rc_sph= 0.89889493 - 1 radial meshes are used: - - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.63034E-02 BB= 0.63034E-02 - Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 - Radius for shape functions = 0.79672474 - mmax= 1500 - Radial grid used for partial waves is grid 1 - Radial grid used for projectors is grid 1 - Radial grid used for (t)core density is grid 1 - Radial grid used for Vloc is grid 1 - Radial grid used for pseudo valence density is grid 1 - Mesh size for Vloc has been set to 1280 to avoid numerical noise. - Compensation charge density is not taken into account in XC energy/potential - Pseudopotential format is: paw10 - basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 - Spheres core radius: rc_sph= 1.50736703 - 1 radial meshes are used: - - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02 - Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 - Radius for shape functions = 1.30052589 - mmax= 2001 - Radial grid used for partial waves is grid 1 - Radial grid used for projectors is grid 1 - Radial grid used for (t)core density is grid 1 - Radial grid used for Vloc is grid 1 - Radial grid used for pseudo valence density is grid 1 - Mesh size for Vloc has been set to 1756 to avoid numerical noise. - Compensation charge density is not taken into account in XC energy/potential diff --git a/source/module_cell/module_paw/test/fq.dat b/source/module_cell/module_paw/test/fq.dat deleted file mode 100644 index 423a2d4a3e..0000000000 --- a/source/module_cell/module_paw/test/fq.dat +++ /dev/null @@ -1,3001 +0,0 @@ -8.81906394484663000 -8.81904043018076000 -8.81896988625835000 -8.81885231330493000 -8.81868771169639000 -8.81847608195898000 -8.81821742476929000 -8.81791174095428000 -8.81755903149124000 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-0.08776984640418950 --0.02904904846213810 -0.08739438256116350 --0.02992109346083460 -0.08701375920983790 --0.03078930652640960 -0.08662799989428610 --0.03165363641861060 -0.08623712855907800 --0.03251403213862670 -0.08584116954773900 --0.03337044293307060 -0.08544014760117530 --0.03422281829794450 -0.08503408785606390 --0.03507110798258910 -0.08462301584320890 --0.03591526199361690 -0.08420695748586330 --0.03675523059882810 -0.08378593909801580 --0.03759096433110910 -0.08335998738264500 --0.03842241399231370 -0.08292912942993860 --0.03924953065712620 -0.08249339271547860 --0.04007226567690550 -0.08205280509839420 --0.04089057068351240 -0.08160739481947930 --0.04170439759311550 -0.08115719049927790 --0.04251369860997970 -0.08070222113613560 --0.04331842623023410 -0.08024251610421860 --0.04411853324562010 -0.07977810515149840 --0.04491397274721940 -0.07930901839770520 --0.04570469812916120 -0.07883528633224750 --0.04649066309230820 -0.07835693981209980 --0.04727182164792180 -0.07787401005965710 --0.04804812812130570 -0.07738652866055810 --0.04881953715542650 -0.07689452756147590 --0.04958600371451380 -0.07639803906787620 --0.05034748308763620 -0.07589709584174510 --0.05110393089225510 -0.07539173089928410 --0.05185530307775570 -0.07488197760857400 --0.05260155592895260 -0.07436786968720830 --0.05334264606957500 -0.07384944119989410 --0.05407853046572390 -0.07332672655602390 --0.05480916642930790 -0.07279976050721520 diff --git a/source/module_cell/module_paw/test/test_paw.cpp b/source/module_cell/module_paw/test/test_paw.cpp deleted file mode 100644 index e4e67fb147..0000000000 --- a/source/module_cell/module_paw/test/test_paw.cpp +++ /dev/null @@ -1,249 +0,0 @@ -#include "gtest/gtest.h" -#include - -#include "../paw_element.h" - -/* -Subroutines related to the processing of PAW xml files: - -1. init_paw_element, which prepares some related values -2. read_paw_xml, which reads the xml file and stores the information - -plus subroutines related to the processing of projector functions: -1. spherical_bessel_function: helper functions, returns values of spherical bessel functions -2. spherical_bessel_transform: carries out spherical bessel transform -3. splint and spline: performs cubic spline interpolation - -*/ - -class Test_Read_Paw : public testing::Test -{ - protected: - - Paw_Element paw_element; -}; - -// Run initialization and reading of PAW -TEST_F(Test_Read_Paw, test_paw) -{ - double ecutpaw = 50; - double cellfac = 1.2; - - paw_element.init_paw_element(ecutpaw, cellfac); - paw_element.read_paw_xml("H.LDA_PW-JTH.xml"); - - int mstates = paw_element.get_mstates(); - int nstates = paw_element.get_nstates(); - std::vector lstate = paw_element.get_lstate(); - std::vector mstate = paw_element.get_mstate(); - std::vector im_to_istate = paw_element.get_im_to_istate(); - int lmax = paw_element.get_lmax(); - -// The states of H*xml are: -// -// -// - -// Therefore, nstates = 3, mstates = 1+1+3 = 5 -// lstate = 0,0,1 (l quantum number of nstates) -// mstate = 0,0,-1,0,1 (m quantum number of mstates) -// im_to_istate = 0,1,2,2,2 - - EXPECT_EQ(nstates,3); - EXPECT_EQ(mstates,5); - EXPECT_EQ(lstate.size(),3); - EXPECT_EQ(mstate.size(),5); - EXPECT_EQ(lstate[0],0); - EXPECT_EQ(lstate[1],0); - EXPECT_EQ(lstate[2],1); - EXPECT_EQ(mstate[0],0); - EXPECT_EQ(mstate[1],0); - EXPECT_EQ(mstate[2],-1); - EXPECT_EQ(mstate[3],0); - EXPECT_EQ(mstate[4],1); - EXPECT_EQ(im_to_istate[0],0); - EXPECT_EQ(im_to_istate[1],1); - EXPECT_EQ(im_to_istate[2],2); - EXPECT_EQ(im_to_istate[3],2); - EXPECT_EQ(im_to_istate[4],2); - EXPECT_EQ(lmax,1); -} - -class Test_SphBes_Func : public testing::Test -{ - protected: - -}; - -// Test the first 6 spherical bessel functions -TEST_F(Test_SphBes_Func, test_paw) -{ - double dr = 0.01; - int nr = 1000; - double bes_ref, besp_ref; - - std::ifstream ifs("sphbes_ref.dat"); - - for(int l = 0; l < 6; l ++) - { - for(int ir = 0; ir < nr; ir ++) - { - double r = double(ir) * dr; - double bes, besp; - Paw_Element::spherical_bessel_function(l,r,bes,besp,1); - ifs >> bes_ref >> besp_ref; - EXPECT_NEAR(bes,bes_ref,1e-8); - EXPECT_NEAR(besp,besp_ref,1e-7); - // I don't know what's happening for besp; 1e-8 works fine - // on my local intel environment, but fails when running CI - // with an error of around 6e-8 - // will check later but for now I'll just change the threshold - // to make the test work - - } - } -} - -class Test_SphBes_Transform : public testing::Test -{ - protected: - - Paw_Element paw_element; -}; - -// This is the first projector -TEST_F(Test_SphBes_Transform, test_paw) -{ - paw_element.read_paw_xml("H.LDA_PW-JTH.xml"); - - std::ifstream ifs_fr("func.dat"); - std::ifstream ifs_q("qlist.dat"); - std::ifstream ifs_fq("fq_ref.dat"); - - std::vector fr; - std::vector qlist; - - fr.resize(1500); - for(int ir=0; ir<1500; ir++) - { - ifs_fr >> fr[ir]; - } - - qlist.resize(2999); - for(int iq=0; iq<2999; iq++) - { - double q; - ifs_q >> qlist[iq]; - } - - for(int iq=0; iq<2999; iq++) - { - double fq = paw_element.spherical_bessel_transform(0, fr, qlist[iq]); - double fq_ref; - ifs_fq >> fq_ref; - - EXPECT_NEAR(fq,fq_ref,1e-8); - } - -} - -class Test_Spline : public testing::Test -{ - protected: - - Paw_Element paw_element; -}; - -TEST_F(Test_Spline, test_paw) -{ - - std::ifstream ifs_fq("fq.dat"); - std::ifstream ifs_q("qlist1.dat"); - std::ifstream ifs_d2fq("d2fq_ref.dat"); - - const int nq = 3001; - - std::vector fq; - std::vector qlist; - std::vector d2fq; - - fq.resize(nq); - qlist.resize(nq); - d2fq.resize(nq); - - for(int iq=0; iq> fq[iq]; - ifs_q >> qlist[iq]; - } - - double yp1 = 0.0, ypn = 25.4783615110743; - - paw_element.spline(qlist, fq, d2fq, yp1, ypn); - - for(int iq=0; iq> d2fq_ref; - - EXPECT_NEAR(d2fq[iq], d2fq_ref, 1e-8); - } - - std::ifstream ifs_q1("qlist2.dat"); - std::ifstream ifs_fqfit_ref("fq_fit_ref.dat"); - - int nq1 = 1491; - - for(int iq=0; iq> qnew; - - double fq_fit = paw_element.splint(qlist, fq, d2fq, qnew); - double fq_fit_ref; - - ifs_fqfit_ref >> fq_fit_ref; - EXPECT_NEAR(fq_fit,fq_fit_ref,1e-8); - } - -} - -class Test_Ptilde : public testing::Test -{ - protected: - - Paw_Element paw_element; - const double omega = 265.302; -}; - -TEST_F(Test_Ptilde, test_paw) -{ - paw_element.init_paw_element(50,1.2); - paw_element.read_paw_xml("Si_test.xml"); - - const int npw = 411; - std::ifstream ifs_gnorm("gnorm.dat"); - std::ifstream ifs_ptilde("ptilde_ref.dat"); - std::vector gnorm; - gnorm.resize(npw); - - for(int ipw = 0; ipw < npw; ipw ++) - { - ifs_gnorm >> gnorm[ipw]; - } - - const int nstates = paw_element.get_nstates(); - - for(int istate = 0; istate < nstates; istate ++) - { - for(int ipw = 0; ipw < npw; ipw ++) - { - const double ptilde = paw_element.get_ptilde(istate, gnorm[ipw], omega); - double ptilde_ref; - ifs_ptilde >> ptilde_ref; - - EXPECT_NEAR(ptilde,ptilde_ref,1e-8); - } - } - -} \ No newline at end of file diff --git a/source/module_cell/module_paw/test/test_paw1.cpp b/source/module_cell/module_paw/test/test_paw1.cpp deleted file mode 100644 index 1fb15159cf..0000000000 --- a/source/module_cell/module_paw/test/test_paw1.cpp +++ /dev/null @@ -1,200 +0,0 @@ -#include "gtest/gtest.h" -#include - -#include "../paw_cell.h" - -/* -Unit Test for subroutines related to the calculation of rhoij, -where reciprocal space wavefunctions are passed from outside, and rhoij is calculated: - -1. init_paw_cell and set_paw_k, which collects necessary information -2. accumulate_rhoij, which calculates sum_n - -plus two mathematical subroutines: -3. calc_ylm, which gives values of spherical harmonics -4. ass_leg_pol, which gives values of legendre polynomials - -*/ - -class Test_Paw_Cell : public testing::Test -{ - protected: - - Paw_Cell paw_cell; - - double ecut = 50.0, cell_factor = 1.2, omega = 1.0; - int nat = 5, ntyp = 3; - int atom_type[5] = {0,1,2,1,2}; // Fe,O,H,O,H - std::vector filename_list; - int nx = 1, ny = 1, nz = 1; - double ** atom_coord; - std::complex *eigts1_in, *eigts2_in, *eigts3_in; -}; - -TEST_F(Test_Paw_Cell, test_paw) -{ - - filename_list.resize(3); - filename_list[0] = "Fe.GGA_PBE-JTH.xml"; - filename_list[1] = "O.GGA_PBE-JTH.xml"; - filename_list[2] = "H.LDA_PW-JTH.xml"; - - /* - Fe : mstate = 1+1+3+3+5+5 = 18 - - - - - - - - - O : mstate = 1+1+3+3 = 8 - - - - - - - H : mstate = 1+1+3 = 5 - - - - - - */ - - atom_coord = new double * [5]; - for(int ia = 0; ia < nat; ia ++) - { - atom_coord[ia] = new double [3]; - } - - eigts1_in = new std::complex [nx]; - eigts2_in = new std::complex [ny]; - eigts3_in = new std::complex [nz]; - - paw_cell.init_paw_cell(ecut, cell_factor, omega, nat, ntyp, - atom_type, (const double **) atom_coord, filename_list); - //paw_cell.set_eigts(nx, ny, nz, eigts1_in, eigts2_in, eigts3_in); - - int nproj_tot = paw_cell.get_nproj_tot(); - EXPECT_EQ(nproj_tot,44);// 18 + 2 * 8 + 2 * 5 = 44 - - int lmax = paw_cell.get_lmax(); - EXPECT_EQ(lmax,2); - - std::vector iprj_to_ia = paw_cell.get_iprj_to_ia(); - EXPECT_EQ(iprj_to_ia.size(),44); - for(int ip = 0; ip < 18; ip ++) EXPECT_EQ(iprj_to_ia[ip],0); - for(int ip = 0; ip < 8; ip ++) EXPECT_EQ(iprj_to_ia[18+ip],1); - for(int ip = 0; ip < 5; ip ++) EXPECT_EQ(iprj_to_ia[26+ip],2); - for(int ip = 0; ip < 8; ip ++) EXPECT_EQ(iprj_to_ia[31+ip],3); - for(int ip = 0; ip < 5; ip ++) EXPECT_EQ(iprj_to_ia[39+ip],4); - - std::vector iprj_to_im = paw_cell.get_iprj_to_im(); - EXPECT_EQ(iprj_to_im.size(),44); - for(int ip = 0; ip < 18; ip ++) EXPECT_EQ(iprj_to_im[ip],ip); - for(int ip = 0; ip < 8; ip ++) EXPECT_EQ(iprj_to_im[18+ip],ip); - for(int ip = 0; ip < 5; ip ++) EXPECT_EQ(iprj_to_im[26+ip],ip); - for(int ip = 0; ip < 8; ip ++) EXPECT_EQ(iprj_to_im[31+ip],ip); - for(int ip = 0; ip < 5; ip ++) EXPECT_EQ(iprj_to_im[39+ip],ip); - - std::vector iprj_to_il = paw_cell.get_iprj_to_il(); - EXPECT_EQ(iprj_to_il.size(),44); - std::vector iprj_to_il_ref = {0,1,2,2,2,3,3,3,4,4,4,4,4,5,5,5,5,5, - 0,1,2,2,2,3,3,3,0,1,2,2,2,0,1,2,2,2,3,3,3,0,1,2,2,2}; - for(int ip = 0; ip < 44; ip ++) - { - EXPECT_EQ(iprj_to_il[ip],iprj_to_il_ref[ip]); - } - - std::vector iprj_to_l = paw_cell.get_iprj_to_l(); - EXPECT_EQ(iprj_to_l.size(),44); - std::vector iprj_to_l_ref = {0,0,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2, - 0,0,1,1,1,1,1,1,0,0,1,1,1,0,0,1,1,1,1,1,1,0,0,1,1,1}; - for(int ip = 0; ip < 44; ip ++) - { - EXPECT_EQ(iprj_to_l[ip],iprj_to_l_ref[ip]); - } - - std::vector iprj_to_m = paw_cell.get_iprj_to_m(); - EXPECT_EQ(iprj_to_m.size(),44); - std::vector iprj_to_m_ref = {0,0,-1,0,1,-1,0,1,-2,-1,0,1,2,-2,-1,0,1,2, - 0,0,-1,0,1,-1,0,1,0,0,-1,0,1,0,0,-1,0,1,-1,0,1,0,0,-1,0,1}; - for(int ip = 0; ip < 44; ip ++) - { - EXPECT_EQ(iprj_to_m[ip],iprj_to_m_ref[ip]); - } - - std::vector start_iprj = paw_cell.get_start_iprj(); - EXPECT_EQ(start_iprj.size(),5); - std::vector start_iprj_ref = {0, 18, 26, 31, 39}; - for(int ia = 0; ia < 5; ia ++) - { - EXPECT_EQ(start_iprj[ia],start_iprj_ref[ia]); - } - - for(int ia = 0; ia < nat; ia ++) - { - delete[] atom_coord[ia]; - } - delete[] atom_coord; - - delete[] eigts1_in; - delete[] eigts2_in; - delete[] eigts3_in; -} - -class Test_Ylm : public testing::Test -{ - protected: -}; - -TEST_F(Test_Ylm, test_paw) -{ - - std::ifstream ifs_kpg("kpg.dat"); - std::ifstream ifs_ylm("ylm_ref.dat"); - - int nkpg = 1491; - - for(int ikpg = 0; ikpg < nkpg; ikpg ++) - { - double r[3]; - ifs_kpg >> r[0] >> r[1] >> r[2]; - - int lmax = 5; - - std::vector ylm = Paw_Cell::calc_ylm(lmax, r); - EXPECT_EQ(ylm.size(), 36); - - for(int i = 0; i < 36; i ++) - { - double ylm_ref; - ifs_ylm >> ylm_ref; - EXPECT_NEAR(ylm_ref,ylm[i],1e-8); - } - } -} - -class Test_Leg_Pol : public testing::Test -{ - protected: -}; - -TEST_F(Test_Leg_Pol, test_paw) -{ - - std::ifstream ifs("leg_pol.dat"); - - int count = 29820; - for(int i = 0; i < count; i ++) - { - int l,m; - double arg,ref; - ifs >> l >> m >> arg >> ref; - double result = Paw_Cell::ass_leg_pol(l,m,arg); - EXPECT_NEAR(ref,result,1e-8); - } -} \ No newline at end of file diff --git a/source/module_cell/module_paw/test/test_paw2.cpp b/source/module_cell/module_paw/test/test_paw2.cpp deleted file mode 100644 index e8e70d6f45..0000000000 --- a/source/module_cell/module_paw/test/test_paw2.cpp +++ /dev/null @@ -1,75 +0,0 @@ -#include "gtest/gtest.h" -#include -#include -#define private public -#include "module_parameter/parameter.h" -#undef private -#include "module_base/global_variable.h" - -#include "../paw_atom.h" -/* - -Unit Test for subroutines related to the processing of rhoij, -the on-site density matrix to be used for PAW: -1. set_ca, which passes from outside and saves it -2. accumulate_rhoij, which accumulates the contribution of one band -3. convert_rhoij, which converts rhoij to format required by PAW - -*/ - -class Test_Paw_Atom : public testing::Test -{ - protected: - - Paw_Atom paw_atom; - const int nproj = 8; -}; - -TEST_F(Test_Paw_Atom, test_paw) -{ - PARAM.input.nspin = 1; - paw_atom.init_paw_atom(nproj); - paw_atom.reset_rhoij(); - - std::vector> ca; - ca.resize(nproj); - std::ifstream ifs_ca("ca.dat"); - - // there are altogether 4 bands - const int nband = 4; - for(int iband = 0; iband < nband; iband ++) - { - for(int ip = 0; ip < nproj; ip ++) - { - double re,im; - ifs_ca >> re >> im; - ca[ip] = std::complex(re,im); - } - - paw_atom.set_ca(ca, 2.0); //pass coefficient into the class - paw_atom.accumulate_rhoij(0); //accumulate the contribution of current band - } - - std::ifstream ifs_rhoij("rhoij.dat"); - - paw_atom.convert_rhoij(); - - int nrhoijsel = paw_atom.get_nrhoijsel(); - EXPECT_EQ(nrhoijsel,21); - - std::vector rhoijselect = paw_atom.get_rhoijselect(); - std::vector rhoijselect_ref = {1,2,3,7,8,10,11,12,14,15,22,23,25,26, - 28,29,30,32,33,35,36,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1}; - for(int i = 0; i < rhoijselect.size(); i ++) - { - EXPECT_EQ(rhoijselect[i],rhoijselect_ref[i]); - } - - std::vector rhoijp = paw_atom.get_rhoijp(); - for(int i=0; i> tmp; - EXPECT_NEAR(tmp,rhoijp[i],1e-8); - } -} \ No newline at end of file diff --git a/source/module_cell/module_paw/test/test_paw3.cpp b/source/module_cell/module_paw/test/test_paw3.cpp deleted file mode 100644 index 8f7476be98..0000000000 --- a/source/module_cell/module_paw/test/test_paw3.cpp +++ /dev/null @@ -1,254 +0,0 @@ -#include "gtest/gtest.h" -#include -#include - -#include "../paw_cell.h" - -/* - -Unit Test for the following subroutines, which are used to pass information -from main ABACUS program to LibPAW: - -1. set_libpaw_ecut, which sets kinetic energy cutoff -2. set_libpaw_cell, which sets quantities related to cell parameters -3. set_libpaw_fft, which sets the real-space FFT grid -4. set_libpaw_atom, which sets information of atoms in the unit cell -5. set_libpaw_files, which sets the names of PAW xml files - -*/ - -class Test_Libpaw_Cell : public testing::Test -{ - protected: - - Paw_Cell paw_cell; -}; - -TEST_F(Test_Libpaw_Cell, test_paw) -{ - ModuleBase::Matrix3 latvec; - - double ecut = 10.0; - double ecutpaw = 10.0; - paw_cell.set_libpaw_ecut(ecut,ecutpaw); - - latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; - latvec.e21 = 0.0; latvec.e22 = 1.0; latvec.e23 = 0.0; - latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 1.0; - - double lat0 = 10.0; - - paw_cell.set_libpaw_cell(latvec, lat0); - - int nx = 30; - int ny = 30; - int nz = 30; - - GlobalV::NPROC = 1; - std::vector start_z = {0}; - std::vector num_z = {nz}; - paw_cell.set_libpaw_fft(nx, ny, nz, nx, ny, nz, start_z.data(), num_z.data()); - - int natom = 5; - int ntypat = 2; - int typat[5] = {1,2,2,2,2}; - double xred[15] = {-0.279789547400000, 7.109405980000000E-002, 0.000000000000000E+000, - -0.212391634800000, -0.119543389500000, 0.000000000000000E+000, - -0.212388153900000, 0.166411496700000, 0.165096194500000, - -0.212388153900000, 0.166411496700000, -0.165096194500000, - -0.481990228200000, 7.109655050000001E-002, 0.000000000000000E+000,}; - - paw_cell.set_libpaw_atom(natom, ntypat, typat, xred); - - paw_cell.set_libpaw_files(); - - paw_cell.set_libpaw_xc(1,7); - - paw_cell.set_nspin(1); - - EXPECT_NEAR(paw_cell.get_libpaw_ecut(),10.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_ecutpaw(),10.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_ucvol(),1000.0,1e-10); - - EXPECT_NEAR(paw_cell.get_libpaw_rprimd()[0],10.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_rprimd()[1], 0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_rprimd()[2], 0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_rprimd()[3], 0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_rprimd()[4],10.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_rprimd()[5], 0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_rprimd()[6], 0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_rprimd()[7], 0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_rprimd()[8],10.0,1e-10); - - EXPECT_NEAR(paw_cell.get_libpaw_gprimd()[0],0.1,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gprimd()[1],0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gprimd()[2],0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gprimd()[3],0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gprimd()[4],0.1,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gprimd()[5],0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gprimd()[6],0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gprimd()[7],0.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gprimd()[8],0.1,1e-10); - - EXPECT_NEAR(paw_cell.get_libpaw_gmet()[0],0.01,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gmet()[1],0.0 ,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gmet()[2],0.0 ,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gmet()[3],0.0 ,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gmet()[4],0.01,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gmet()[5],0.0 ,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gmet()[6],0.0 ,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gmet()[7],0.0 ,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_gmet()[8],0.01,1e-10); - - EXPECT_EQ(paw_cell.get_libpaw_ngfft()[0],30); - EXPECT_EQ(paw_cell.get_libpaw_ngfft()[1],30); - EXPECT_EQ(paw_cell.get_libpaw_ngfft()[2],30); - - EXPECT_EQ(paw_cell.get_libpaw_natom(),5); - EXPECT_EQ(paw_cell.get_libpaw_ntypat(),2); - - EXPECT_EQ(paw_cell.get_libpaw_typat()[0],1); - EXPECT_EQ(paw_cell.get_libpaw_typat()[1],2); - EXPECT_EQ(paw_cell.get_libpaw_typat()[2],2); - EXPECT_EQ(paw_cell.get_libpaw_typat()[3],2); - EXPECT_EQ(paw_cell.get_libpaw_typat()[4],2); - - EXPECT_EQ(paw_cell.get_libpaw_filename_list()[0],'C'); - EXPECT_EQ(paw_cell.get_libpaw_filename_list()[1],'.'); - EXPECT_EQ(paw_cell.get_libpaw_filename_list()[2],'x'); - EXPECT_EQ(paw_cell.get_libpaw_filename_list()[3],'m'); - EXPECT_EQ(paw_cell.get_libpaw_filename_list()[4],'l'); - EXPECT_EQ(paw_cell.get_libpaw_filename_list()[264],'H'); - EXPECT_EQ(paw_cell.get_libpaw_filename_list()[265],'.'); - EXPECT_EQ(paw_cell.get_libpaw_filename_list()[266],'x'); - EXPECT_EQ(paw_cell.get_libpaw_filename_list()[267],'m'); - EXPECT_EQ(paw_cell.get_libpaw_filename_list()[268],'l'); - - EXPECT_EQ(paw_cell.get_libpaw_ixc(),7); - EXPECT_EQ(paw_cell.get_libpaw_xclevel(),1); - - EXPECT_EQ(paw_cell.get_nspin(),1); - - paw_cell.prepare_paw(); - - int nfft = nx * ny * nz; - - double *vloc, *ncoret; - double *vks, *vxc; - double ** rho; - double ** nhat, *nhatgr; - - vks = new double[nfft]; - vxc = new double[nfft]; - vloc = new double[nfft]; - ncoret = new double[nfft]; - rho = new double*[1]; - rho[0] = new double[nfft]; - nhat = new double*[1]; - nhat[0] = new double[nfft]; - nhatgr = new double[nfft*3]; - -// Will fix this part later; now I'm using C++ order so all the results -// are different from previously generated - - paw_cell.get_vloc_ncoret(vloc, ncoret); - std::ifstream ifs_vloc("vloc.dat"); - - for(int i = 0; i < nfft; i++) - { - double tmp; - ifs_vloc >> tmp; - EXPECT_NEAR(tmp,vloc[i],1e-10); - } - - std::ifstream ifs_ncoret("ncoret.dat"); - for(int i = 0; i < nfft; i++) - { - double tmp; - ifs_ncoret >> tmp; - EXPECT_NEAR(tmp,ncoret[i],1e-10); - } - - paw_cell.init_rho(rho); - std::ifstream ifs_rho0("rho0.dat"); - for(int i = 0; i < nfft; i++) - { - double tmp; - ifs_rho0 >> tmp; - EXPECT_NEAR(tmp,rho[0][i],1e-10); - } - - std::ifstream ifs_rhoij("rhoij"); - int nrhoijsel, *rhoijselect; - double *rhoijp; - int size_rhoij[5] = {36,15,15,15,15}; - for(int iat = 0; iat < natom; iat ++) - { - rhoijselect = new int[size_rhoij[iat]]; - rhoijp = new double[size_rhoij[iat]]; - - ifs_rhoij >> nrhoijsel; - for(int i = 0; i < size_rhoij[iat]; i++) - { - ifs_rhoij >> rhoijselect[i]; - } - for(int i = 0; i < size_rhoij[iat]; i++) - { - ifs_rhoij >> rhoijp[i]; - } - paw_cell.set_rhoij(iat,nrhoijsel,size_rhoij[iat],rhoijselect,rhoijp); - - delete[] rhoijselect; - delete[] rhoijp; - } - - paw_cell.get_nhat(nhat,nhatgr); - - std::ifstream ifs_nhat("nhat.dat"); - for(int i=0; i> tmp; - EXPECT_NEAR(tmp,nhat[0][i],1e-10); - } - - std::ifstream ifs_veff("veff"); - for(int i=0; i> vks[i]; - } - for(int i=0; i> vxc[i]; - } - - paw_cell.calculate_dij(vks,vxc); - - std::ifstream ifs_dij("dij_ref"); - double *dij; - for(int iat = 0; iat < natom; iat ++) - { - dij = new double[size_rhoij[iat]]; - - paw_cell.extract_dij(iat,size_rhoij[iat],dij); - - for(int i=0; i> tmp; - EXPECT_NEAR(tmp,dij[i],1e-9); - } - - delete[] dij; - } - - delete[] rho[0]; - delete[] rho; - delete[] vloc; - delete[] ncoret; - delete[] vks; - delete[] vxc; - delete[] nhat[0]; - delete[] nhat; - delete[] nhatgr; -} \ No newline at end of file diff --git a/source/module_cell/module_paw/test/test_paw4.cpp b/source/module_cell/module_paw/test/test_paw4.cpp deleted file mode 100644 index 24318e5fad..0000000000 --- a/source/module_cell/module_paw/test/test_paw4.cpp +++ /dev/null @@ -1,122 +0,0 @@ -#include "gtest/gtest.h" -#include -#include - -#include "../paw_cell.h" - -/* -Unit Test for paw_force, used to calculate PAW on-site contribution -to force and stress -*/ - -class Test_Libpaw_Cell : public testing::Test -{ - protected: - - Paw_Cell paw_cell; -}; - -TEST_F(Test_Libpaw_Cell, test_paw) -{ - ModuleBase::Matrix3 latvec; - - double ecut = 10.0; - double ecutpaw = 10.0; - paw_cell.set_libpaw_ecut(ecut,ecutpaw); - - latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; - latvec.e21 = 0.0; latvec.e22 = 1.0; latvec.e23 = 0.0; - latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 1.0; - - double lat0 = 10.0; - - paw_cell.set_libpaw_cell(latvec, lat0); - - int nx = 30; - int ny = 30; - int nz = 30; - - GlobalV::NPROC = 1; - std::vector start_z = {0}; - std::vector num_z = {nz}; - paw_cell.set_libpaw_fft(nx, ny, nz, nx, ny, nz, start_z.data(), num_z.data()); - - int natom = 5; - int ntypat = 2; - int typat[5] = {1,2,2,2,2}; - double xred[15] = { - -0.279789547400000, 7.109405980000000E-002, 0.000000000000000E+000, - -0.212391634800000, -0.119543389500000, 0.000000000000000E+000, - -0.212388153900000, 0.166411496700000, 0.165096194500000, - -0.212388153900000, 0.166411496700000, -0.165096194500000, - -0.481990228200000, 7.109655050000001E-002, 0.000000000000000E+000,}; - - paw_cell.set_libpaw_atom(natom, ntypat, typat, xred); - - paw_cell.set_libpaw_files(); - - paw_cell.set_libpaw_xc(1,7); - - paw_cell.set_nspin(1); - - paw_cell.prepare_paw(); - - int nfft = nx * ny * nz; - - std::ifstream ifs_rhoij("rhoij1"); - int nrhoijsel, *rhoijselect; - double *rhoijp; - int size_rhoij[5] = {36,15,15,15,15}; - for(int iat = 0; iat < natom; iat ++) - { - rhoijselect = new int[size_rhoij[iat]]; - rhoijp = new double[size_rhoij[iat]]; - - ifs_rhoij >> nrhoijsel; - for(int i = 0; i < size_rhoij[iat]; i++) - { - ifs_rhoij >> rhoijselect[i]; - } - for(int i = 0; i < size_rhoij[iat]; i++) - { - ifs_rhoij >> rhoijp[i]; - } - paw_cell.set_rhoij(iat,nrhoijsel,size_rhoij[iat],rhoijselect,rhoijp); - - delete[] rhoijselect; - delete[] rhoijp; - } - - double* vks = new double[nfft]; - double* vxc = new double[nfft]; - double* rhor = new double[nfft]; - std::ifstream ifs_vks("vks.dat"); - std::ifstream ifs_vxc("vxc.dat"); - std::ifstream ifs_rhor("rhor.dat"); - - for(int i = 0; i < nfft; i++) - { - ifs_vks >> vks[i]; - ifs_vxc >> vxc[i]; - ifs_rhor >> rhor[i]; - } - - double * force = new double[15]; - paw_cell.calculate_force(vks,vxc,rhor,force); - - double force_ref[15] = { - 0.00577967131142355, 0.00205616575556812,-4.88151255062632e-07, - -0.363338769176905, 1.02333816217455, -3.50206921722388e-07, - -0.36452161929387, -0.515139168331754, -0.888193793442404, - -0.364521875200586, -0.51513940804039, 0.888192716951071, - 1.08375115425131, 0.001417226939304, -3.89259689050867e-07 }; - - for(int i = 0; i < 15; i ++) - { - EXPECT_NEAR(force[i],force_ref[i],1e-10); - } - - delete[] vks; - delete[] vxc; - delete[] force; -} \ No newline at end of file diff --git a/source/module_cell/module_paw/test/test_paw5.cpp b/source/module_cell/module_paw/test/test_paw5.cpp deleted file mode 100644 index 934e777dcc..0000000000 --- a/source/module_cell/module_paw/test/test_paw5.cpp +++ /dev/null @@ -1,297 +0,0 @@ -#include "gtest/gtest.h" -#include -#define private public -#include "module_parameter/parameter.h" -#undef private -#include - -#include "../paw_cell.h" - -class Test_PAW_Cell_k : public testing::Test -{ - protected: - - Paw_Cell paw_cell; -}; - -TEST_F(Test_PAW_Cell_k, test_paw) -{ - - PARAM.input.cal_force = 1; - - int natom = 5; - int ntypat = 2; - - double ecut = 20.0; - double cell_factor = 1.2; - double omega = 1000; - int nat = 5, ntyp = 2; - int atom_type[5] = {1,0,0,0,0}; // C,H,H,H,H - - std::vector filename_list; - filename_list.resize(2); - filename_list[0] = "H.xml"; - filename_list[1] = "C.xml"; - - double ** atom_coord; - atom_coord = new double * [nat]; - for(int ia = 0; ia < nat; ia ++) - { - atom_coord[ia] = new double[3]; - } - - atom_coord[0][0] = 0.7202104526; - atom_coord[0][1] = 0.0710940598; - atom_coord[0][2] = 0; - atom_coord[1][0] = 0.7876083652; - atom_coord[1][1] = 0.8804566105; - atom_coord[1][2] = 0; - atom_coord[2][0] = 0.7876118461; - atom_coord[2][1] = 0.1664114967; - atom_coord[2][2] = 0.1650961945; - atom_coord[3][0] = 0.7876118461; - atom_coord[3][1] = 0.1664114967; - atom_coord[3][2] = 0.8349038055; - atom_coord[4][0] = 0.5180097718; - atom_coord[4][1] = 0.0710965505; - atom_coord[4][2] = 0; - - paw_cell.init_paw_cell(ecut, cell_factor, omega, nat, ntyp, - atom_type, (const double **) atom_coord, filename_list); - - for(int ia = 0; ia < nat; ia ++) - { - delete[] atom_coord[ia]; - } - delete[] atom_coord; - - int nx = 30; - int ny = 30; - int nz = 30; - - std::ifstream ifs_eigts("eigts.dat"); - std::complex *eigts1_in, *eigts2_in, *eigts3_in; - eigts1_in = new std::complex [nat * (2 * nx + 1)]; - eigts2_in = new std::complex [nat * (2 * ny + 1)]; - eigts3_in = new std::complex [nat * (2 * nz + 1)]; - - for(int i = 0; i < nat*(2*nx+1); i ++) - { - ifs_eigts >> eigts1_in[i]; - } - for(int i = 0; i < nat*(2*ny+1); i ++) - { - ifs_eigts >> eigts2_in[i]; - } - for(int i = 0; i < nat*(2*nz+1); i ++) - { - ifs_eigts >> eigts3_in[i]; - } - - paw_cell.set_eigts(nx,ny,nz,eigts1_in, eigts2_in, eigts3_in); - - delete[] eigts1_in; - delete[] eigts2_in; - delete[] eigts3_in; - - //========================================= - - int npw = 1503; - double tpiba = 6.28318530718; - int *ig_to_ix, *ig_to_iy, *ig_to_iz; - double ** kpg = new double * [npw]; - double kpt[3] = {0.0,0.0,0.0}; - - ig_to_ix = new int[npw]; - ig_to_iy = new int[npw]; - ig_to_iz = new int[npw]; - - std::ifstream ifs_igxyz("igxyz.dat"); - std::ifstream ifs_kpg("kpg1.dat"); - - int ig; - for(int i = 0; i < npw; i++) - { - ifs_igxyz >> ig >> ig_to_ix[i] >> ig_to_iy[i] >> ig_to_iz[i]; - kpg[i] = new double[3]; - ifs_kpg >> ig >> kpg[i][0] >> kpg[i][1] >> kpg[i][2]; - } - - int* isk_in = new int[1]; - isk_in[0] = 0; - paw_cell.set_isk(1,isk_in); - paw_cell.set_currentk(0); - delete[] isk_in; - - // this is gamma point so gcar = kpg - paw_cell.set_paw_k(npw, npw, kpt, ig_to_ix, ig_to_iy, ig_to_iz, (const double **) kpg, tpiba, (const double**) kpg); - - delete[] ig_to_ix; - delete[] ig_to_iy; - delete[] ig_to_iz; - for(int i = 0; i < npw; i++) - { - delete[] kpg[i]; - } - delete[] kpg; - - paw_cell.get_vkb(); - auto vkb = paw_cell.output_vkb(); - - EXPECT_EQ(vkb.size(),28); - EXPECT_EQ(vkb[0].size(),npw); - - std::ifstream ifs_vkb("vkb_ref.dat"); - for(int iproj = 0; iproj < 28; iproj ++) - { - for(int ipw = 0; ipw < npw; ipw ++) - { - std::complex tmp; - ifs_vkb >> tmp; - EXPECT_NEAR(tmp.real(),vkb[iproj][ipw].real(),1e-8); - EXPECT_NEAR(tmp.imag(),vkb[iproj][ipw].imag(),1e-8); - } - } - - std::complex *psi; - const int nband = 6; - psi = new std::complex[npw*nband]; - std::vector weight={2,2,2,2,0,0}; - - std::ifstream ifs_psi("psi.dat"); - - paw_cell.reset_rhoij(); - for(int iband = 0; iband < nband; iband ++) - { - for(int ipw = 0; ipw < npw; ipw ++) - { - ifs_psi >> psi[iband*npw+ipw]; - } - paw_cell.accumulate_rhoij(&psi[iband*npw],weight[iband]); - } - - std::vector> rhoijp; - std::vector> rhoijselect; - std::vector nrhoijsel; - - paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - - EXPECT_EQ(rhoijp.size(),nat); - EXPECT_EQ(rhoijselect.size(),nat); - EXPECT_EQ(nrhoijsel.size(),nat); - - std::ifstream ifs_rhoij("rhoij1.dat"); - for(int iat = 0; iat < nat; iat ++) - { - // As all entries are larger than 1e-10, rhoijp is the same as rhoij - int n; - ifs_rhoij >> n; - EXPECT_EQ(nrhoijsel[iat],n); - for(int i = 0; i < n; i ++) - { - int tmp; - ifs_rhoij >> tmp; - EXPECT_EQ(rhoijselect[iat][i],tmp); - } - for(int i = 0; i < n; i ++) - { - double tmp; - ifs_rhoij >> tmp; - EXPECT_NEAR(rhoijp[iat][i],tmp,1e-8); - } - } - - //set sij - std::vector sij; - - // C atom - sij.resize(64); - for(int i = 0; i < sij.size(); i ++) - { - sij[i] = 0.0; - } - sij[0] = -0.0589997365289; - sij[1] = 0.747236491416; - sij[8] = 0.747236491416; - sij[9] = -9.30610950738; - sij[18] = 0.0699425732126; - sij[21] = -0.483805550235; - sij[27] = 0.0699425732126; - sij[30] = -0.483805550235; - sij[36] = 0.0699425732126; - sij[39] = -0.483805550235; - sij[42] = -0.483805550235; - sij[45] = 3.20343380497; - sij[51] = -0.483805550235; - sij[54] = 3.20343380497; - sij[60] = -0.483805550235; - sij[63] = 3.20343380497; - - paw_cell.set_sij(0,sij.data()); - - // H atom - sij.resize(25); - for(int i = 0; i < sij.size(); i ++) - { - sij[i] = 0.0; - } - - sij[0] = 0.00772422455533; - sij[1] = 0.0123172347802; - sij[5] = 0.0123172347802; - sij[6] = 0.0196386056473; - sij[12] = 0.000908274554872; - sij[18] = 0.000908274554872; - sij[24] = 0.000908274554872; - - for(int iat = 1; iat < nat; iat ++) - { - paw_cell.set_sij(iat,sij.data()); - } - - // set dij - std::ifstream ifs_dij("dij_in.dat"); - double** dij; - dij = new double*[1]; - - // C atom - dij[0]=new double[64]; - for(int i = 0; i < 64; i ++) - { - ifs_dij >> dij[0][i]; - } - paw_cell.set_dij(0,dij); - delete[] dij[0]; - - dij[0] = new double[25]; - for(int iat = 1; iat < nat; iat ++) - { - for(int i = 0; i < 25; i ++) - { - ifs_dij >> dij[0][i]; - } - paw_cell.set_dij(iat,dij); - } - delete[] dij[0]; - delete[] dij; - - double force[15]; - double epsilon[6] = {-1.1820349744334246e+00,-6.1373585531593766e-01,-6.1245076531494447e-01, - -6.1185767211855080e-01,-8.1899553911957745e-02,1.7727505277597955e-01}; - - paw_cell.paw_nl_force(psi,epsilon,weight.data(),6,force); - - double force_ref[15] = { - 0.00585756099172754,0.00503158883480039,2.0116281335185e-08, - -0.0154573057564919,0.0441062361839232,7.31842461588338e-11, - -0.0154715252567464,-0.0219321805387927,-0.0380705126948971, - -0.0154715261725948,-0.021932181037128,0.0380705141839775, - 0.0467646730276522,4.17425941637841e-05,6.61390458383683e-11 - }; - - for(int i = 0; i < 15; i ++) - { - EXPECT_NEAR(force[i],force_ref[i],1e-8); - } - delete[] psi; -} \ No newline at end of file diff --git a/source/module_cell/module_paw/test/veff b/source/module_cell/module_paw/test/veff deleted file mode 100644 index 9d23fb1b6c..0000000000 --- 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diff --git a/source/module_cell/module_paw/test/vnlpsi_ref.dat b/source/module_cell/module_paw/test/vnlpsi_ref.dat deleted file mode 100644 index 19c0280679..0000000000 --- a/source/module_cell/module_paw/test/vnlpsi_ref.dat +++ /dev/null @@ -1,2466 +0,0 @@ - (-0.01272153166,0.004052451803) - (-0.0319540333,0.06182819156) - (1.958539922e-07,-8.451546856e-08) - (-0.2508539048,-0.1296466328) - (-0.4428413597,0.1410667753) - (-0.1296450309,0.2508534705) - (1.976134293e-07,-2.415365328e-07) - (-0.06182795145,-0.03195377553) - (-0.01272153136,0.004052422492) - (-6.672493812e-08,2.942868713e-07) - (-0.1033770299,-0.0534271512) - (-0.2928746406,0.09329496467) - (-0.1296451009,0.2508535216) - (5.804279843e-07,-9.05289093e-07) - (-0.1640359362,-0.08477715219) - (-0.1145823613,0.03650006064) - (-0.008287910976,0.0160361865) - (-0.004829651647,-0.002495975472) - (-0.06542269871,0.02084033877) - (-0.05342731879,0.1033772525) - (2.316663977e-07,-1.105448152e-07) - (-0.1640358785,-0.08477714036) - 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0.000000000000000E+000 - -0.331178898858117 0.123855806248429 0.348743866267424 - -3.568872078315832E-003 0.348743866267424 0.000000000000000E+000 - 0.331178898858117 0.564538287459701 0.198358534971503 diff --git a/source/module_cell/read_atom_species.cpp b/source/module_cell/read_atom_species.cpp index 444e357b49..a969826bee 100644 --- a/source/module_cell/read_atom_species.cpp +++ b/source/module_cell/read_atom_species.cpp @@ -34,47 +34,44 @@ bool read_atom_species(std::ifstream& ifa, ucell.pseudo_fn[i] = "auto"; ucell.pseudo_type[i] = "auto"; - if(!PARAM.inp.use_paw) + bool end = false; + if (ss >> one_string) { - bool end = false; - if (ss >> one_string) + if (one_string[0] != '#') { - if (one_string[0] != '#') - { - ucell.pseudo_fn[i] = one_string; - } - else - { - end = true; - } + ucell.pseudo_fn[i] = one_string; } - - if (!end && ss >> one_string && one_string[0] != '#') + else { - if (one_string == "auto" || one_string == "upf" - || one_string == "vwr" || one_string == "upf201" || one_string == "blps") - { - ucell.pseudo_type[i] = one_string; - } - else if (one_string == "1/r") - { - ucell.atoms[i].coulomb_potential = true; - } - else - { - GlobalV::ofs_warning << "unrecognized pseudopotential type: " - << one_string << ", check your STRU file." << std::endl; - ModuleBase::WARNING_QUIT("read_atom_species", "unrecognized pseudopotential type."); - } + end = true; } + } - // Peize Lin test for bsse 2021.04.07 - const std::string bsse_label = "empty"; - ucell.atoms[i].flag_empty_element = - (search( ucell.atom_label[i].begin(), ucell.atom_label[i].end(), - bsse_label.begin(), bsse_label.end() ) != ucell.atom_label[i].end()) - ? true : false; + if (!end && ss >> one_string && one_string[0] != '#') + { + if (one_string == "auto" || one_string == "upf" + || one_string == "vwr" || one_string == "upf201" || one_string == "blps") + { + ucell.pseudo_type[i] = one_string; + } + else if (one_string == "1/r") + { + ucell.atoms[i].coulomb_potential = true; + } + else + { + GlobalV::ofs_warning << "unrecognized pseudopotential type: " + << one_string << ", check your STRU file." << std::endl; + ModuleBase::WARNING_QUIT("read_atom_species", "unrecognized pseudopotential type."); + } } + + // Peize Lin test for bsse 2021.04.07 + const std::string bsse_label = "empty"; + ucell.atoms[i].flag_empty_element = + (search( ucell.atom_label[i].begin(), ucell.atom_label[i].end(), + bsse_label.begin(), bsse_label.end() ) != ucell.atom_label[i].end()) + ? true : false; } } diff --git a/source/module_cell/test/CMakeLists.txt b/source/module_cell/test/CMakeLists.txt index 870b71edf6..fac512bc08 100644 --- a/source/module_cell/test/CMakeLists.txt +++ b/source/module_cell/test/CMakeLists.txt @@ -2,7 +2,6 @@ remove_definitions(-D__DEEPKS) remove_definitions(-D__CUDA) remove_definitions(-D__ROCM) remove_definitions(-D__EXX) -remove_definitions(-DUSE_PAW) find_program(BASH bash) install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/source/module_cell/test_pw/CMakeLists.txt b/source/module_cell/test_pw/CMakeLists.txt index 7c135bb5c9..b05f1e8500 100644 --- a/source/module_cell/test_pw/CMakeLists.txt +++ b/source/module_cell/test_pw/CMakeLists.txt @@ -3,7 +3,6 @@ remove_definitions(-D__CUDA) remove_definitions(-D__ROCM) remove_definitions(-D__EXX) remove_definitions(-D__LCAO) -remove_definitions(-DUSE_PAW) install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) install(FILES unitcell_test_pw_para.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/source/module_cell/unitcell.cpp b/source/module_cell/unitcell.cpp index 8b7e369bc7..53c686a326 100755 --- a/source/module_cell/unitcell.cpp +++ b/source/module_cell/unitcell.cpp @@ -18,10 +18,6 @@ #include "mpi.h" #endif -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif - #ifdef __LCAO #include "../module_basis/module_ao/ORB_read.h" // to use 'ORB' -- mohan 2021-01-30 #endif @@ -360,40 +356,6 @@ void UnitCell::setup_cell(const std::string& fn, std::ofstream& log) //=================================== this->set_iat2itia(); -#ifdef USE_PAW - if (PARAM.inp.use_paw) - { - GlobalC::paw_cell.set_libpaw_cell(latvec, lat0); - - int* typat = nullptr; - double* xred = nullptr; - - typat = new int[nat]; - xred = new double[nat * 3]; - - int iat = 0; - for (int it = 0; it < ntype; it++) - { - for (int ia = 0; ia < atoms[it].na; ia++) - { - typat[iat] = it + 1; // Fortran index starts from 1 !!!! - xred[iat * 3 + 0] = atoms[it].taud[ia].x; - xred[iat * 3 + 1] = atoms[it].taud[ia].y; - xred[iat * 3 + 2] = atoms[it].taud[ia].z; - iat++; - } - } - - GlobalC::paw_cell.set_libpaw_atom(nat, ntype, typat, xred); - delete[] typat; - delete[] xred; - - GlobalC::paw_cell.set_libpaw_files(); - - GlobalC::paw_cell.set_nspin(PARAM.inp.nspin); - } -#endif - return; } diff --git a/source/module_elecstate/cal_nelec_nband.cpp b/source/module_elecstate/cal_nelec_nband.cpp index f0d6b79bbc..4e70415707 100644 --- a/source/module_elecstate/cal_nelec_nband.cpp +++ b/source/module_elecstate/cal_nelec_nband.cpp @@ -1,9 +1,6 @@ #include "cal_nelec_nband.h" #include "module_base/constants.h" #include "module_parameter/parameter.h" -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif namespace elecstate { @@ -14,37 +11,18 @@ void cal_nelec(const Atom* atoms, const int& ntype, double& nelec) if (nelec == 0) { - if (PARAM.inp.use_paw) + for (int it = 0; it < ntype; it++) { -#ifdef USE_PAW - for (int it = 0; it < ntype; it++) - { - std::stringstream ss1, ss2; - ss1 << " electron number of element " << GlobalC::paw_cell.get_zat(it) << std::endl; - const int nelec_it = GlobalC::paw_cell.get_val(it) * atoms[it].na; - nelec += nelec_it; - ss2 << "total electron number of element " << GlobalC::paw_cell.get_zat(it); - - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, ss1.str(), GlobalC::paw_cell.get_val(it)); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, ss2.str(), nelec_it); - } -#endif - } - else - { - for (int it = 0; it < ntype; it++) - { - std::stringstream ss1, ss2; - ss1 << "electron number of element " << atoms[it].label; - const double nelec_it = atoms[it].ncpp.zv * atoms[it].na; - nelec += nelec_it; - ss2 << "total electron number of element " << atoms[it].label; + std::stringstream ss1, ss2; + ss1 << "electron number of element " << atoms[it].label; + const double nelec_it = atoms[it].ncpp.zv * atoms[it].na; + nelec += nelec_it; + ss2 << "total electron number of element " << atoms[it].label; - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, ss1.str(), atoms[it].ncpp.zv); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, ss2.str(), nelec_it); - } - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "AUTOSET number of electrons: ", nelec); + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, ss1.str(), atoms[it].ncpp.zv); + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, ss2.str(), nelec_it); } + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "AUTOSET number of electrons: ", nelec); } if (PARAM.inp.nelec_delta != 0) { diff --git a/source/module_elecstate/elecstate.cpp b/source/module_elecstate/elecstate.cpp index 2d928660a2..ee4857afd8 100644 --- a/source/module_elecstate/elecstate.cpp +++ b/source/module_elecstate/elecstate.cpp @@ -36,14 +36,7 @@ void ElecState::init_scf(const int istep, const void* wfcpw) { //! core correction potential. - if (!PARAM.inp.use_paw) - { - this->charge->set_rho_core(ucell,strucfac, numeric); - } - else - { - this->charge->set_rho_core_paw(); - } + this->charge->set_rho_core(ucell,strucfac, numeric); //! other effective potentials need charge density, // choose charge density from ionic step 0. diff --git a/source/module_elecstate/elecstate_energy.cpp b/source/module_elecstate/elecstate_energy.cpp index 3248b14917..d7b4f7ed10 100644 --- a/source/module_elecstate/elecstate_energy.cpp +++ b/source/module_elecstate/elecstate_energy.cpp @@ -5,10 +5,6 @@ #include "module_parameter/parameter.h" #include -#ifdef USE_PAW -#include "module_hamilt_general/module_xc/xc_functional.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#endif namespace elecstate { @@ -104,77 +100,53 @@ double ElecState::cal_delta_eband(const UnitCell& ucell) const const double* v_fixed = this->pot->get_fixed_v(); const double* v_ofk = nullptr; const bool v_ofk_flag = (XC_Functional::get_ked_flag()); -#ifdef USE_PAW - if (PARAM.inp.use_paw) - { - ModuleBase::matrix v_xc; - const std::tuple etxc_vtxc_v - = XC_Functional::v_xc(this->charge->nrxx, this->charge, &ucell); - v_xc = std::get<2>(etxc_vtxc_v); - for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++) + for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++) + { + deband_aux -= this->charge->rho[0][ir] * (v_eff[ir] - v_fixed[ir]); + } + if (v_ofk_flag) + { + v_ofk = this->pot->get_effective_vofk(0); + // cause in the get_effective_vofk, the func will return nullptr + if (v_ofk == nullptr && this->charge->rhopw->nrxx > 0) { - deband_aux -= this->charge->rho[0][ir] * v_xc(0, ir); + ModuleBase::WARNING_QUIT("ElecState::cal_delta_eband", "v_ofk is nullptr"); } - if (PARAM.inp.nspin == 2) + for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++) { - for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++) - { - deband_aux -= this->charge->rho[1][ir] * v_xc(1, ir); - } + deband_aux -= this->charge->kin_r[0][ir] * v_ofk[ir]; } } -#endif - if (!PARAM.inp.use_paw) + if (PARAM.inp.nspin == 2) { + v_eff = this->pot->get_effective_v(1); for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++) { - deband_aux -= this->charge->rho[0][ir] * (v_eff[ir] - v_fixed[ir]); + deband_aux -= this->charge->rho[1][ir] * (v_eff[ir] - v_fixed[ir]); } if (v_ofk_flag) { - v_ofk = this->pot->get_effective_vofk(0); - // cause in the get_effective_vofk, the func will return nullptr + v_ofk = this->pot->get_effective_vofk(1); if (v_ofk == nullptr && this->charge->rhopw->nrxx > 0) { ModuleBase::WARNING_QUIT("ElecState::cal_delta_eband", "v_ofk is nullptr"); } for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++) { - deband_aux -= this->charge->kin_r[0][ir] * v_ofk[ir]; + deband_aux -= this->charge->kin_r[1][ir] * v_ofk[ir]; } } - - if (PARAM.inp.nspin == 2) + } + else if (PARAM.inp.nspin == 4) + { + for (int is = 1; is < 4; is++) { - v_eff = this->pot->get_effective_v(1); + v_eff = this->pot->get_effective_v(is); for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++) { - deband_aux -= this->charge->rho[1][ir] * (v_eff[ir] - v_fixed[ir]); - } - if (v_ofk_flag) - { - v_ofk = this->pot->get_effective_vofk(1); - if (v_ofk == nullptr && this->charge->rhopw->nrxx > 0) - { - ModuleBase::WARNING_QUIT("ElecState::cal_delta_eband", "v_ofk is nullptr"); - } - for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++) - { - deband_aux -= this->charge->kin_r[1][ir] * v_ofk[ir]; - } - } - } - else if (PARAM.inp.nspin == 4) - { - for (int is = 1; is < 4; is++) - { - v_eff = this->pot->get_effective_v(is); - for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++) - { - deband_aux -= this->charge->rho[is][ir] * v_eff[ir]; - } + deband_aux -= this->charge->rho[is][ir] * v_eff[ir]; } } } diff --git a/source/module_elecstate/fp_energy.cpp b/source/module_elecstate/fp_energy.cpp index 4920d66e2a..3218f3aae0 100644 --- a/source/module_elecstate/fp_energy.cpp +++ b/source/module_elecstate/fp_energy.cpp @@ -2,9 +2,7 @@ #include "module_parameter/parameter.h" #include "module_base/global_variable.h" -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif + #include "module_base/tool_quit.h" @@ -17,49 +15,16 @@ namespace elecstate /// @brief calculate etot double fenergy::calculate_etot() { - if (PARAM.inp.use_paw) - { - etot = eband + deband + etxc + ewald_energy - hartree_energy + demet + descf + exx + efield + gatefield + evdw - + esol_el + esol_cav + edftu + edeepks_scf; - } - else - { - etot = eband + deband + (etxc - etxcc) + ewald_energy + hartree_energy + demet + descf + exx + efield - + gatefield + evdw + esol_el + esol_cav + edftu + edeepks_scf + escon; - } - -#ifdef USE_PAW - if (PARAM.inp.use_paw) - { - double ecore = GlobalC::paw_cell.calculate_ecore(); - double epawdc = GlobalC::paw_cell.get_epawdc(); - etot += (ecore + epawdc); - } -#endif + etot = eband + deband + (etxc - etxcc) + ewald_energy + hartree_energy + demet + descf + exx + efield + + gatefield + evdw + esol_el + esol_cav + edftu + edeepks_scf + escon; return etot; } /// @brief calculate etot_harris double fenergy::calculate_harris() { - if (PARAM.inp.use_paw) - { - etot_harris = eband + deband_harris + etxc + ewald_energy - hartree_energy + demet + descf + exx + efield - + gatefield + evdw + esol_el + esol_cav + edftu + edeepks_scf; - } - else - { - etot_harris = eband + deband_harris + (etxc - etxcc) + ewald_energy + hartree_energy + demet + descf + exx - + efield + gatefield + evdw + esol_el + esol_cav + edftu + edeepks_scf + escon; - } -#ifdef USE_PAW - if (PARAM.inp.use_paw) - { - double ecore = GlobalC::paw_cell.calculate_ecore(); - double epawdc = GlobalC::paw_cell.get_epawdc(); - etot_harris += (ecore + epawdc); - } -#endif + etot_harris = eband + deband_harris + (etxc - etxcc) + ewald_energy + hartree_energy + demet + descf + exx + + efield + gatefield + evdw + esol_el + esol_cav + edftu + edeepks_scf + escon; return etot_harris; } diff --git a/source/module_elecstate/module_charge/charge.cpp b/source/module_elecstate/module_charge/charge.cpp index 9cd924d93f..252b336af6 100644 --- a/source/module_elecstate/module_charge/charge.cpp +++ b/source/module_elecstate/module_charge/charge.cpp @@ -33,10 +33,6 @@ #include -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif - Charge::Charge() { allocate_rho = false; @@ -61,14 +57,6 @@ void Charge::destroy() { if (allocate_rho || allocate_rho_final_scf) // LiuXh add 20180619 { - for (int i = 0; i < PARAM.inp.nspin; i++) - { - if(PARAM.inp.use_paw) - { - delete[] nhat[i]; - delete[] nhat_save[i]; - } - } delete[] rho; delete[] rhog; delete[] rho_save; @@ -86,11 +74,6 @@ void Charge::destroy() delete[] kin_r; delete[] kin_r_save; } - if(PARAM.inp.use_paw) - { - delete[] nhat; - delete[] nhat_save; - } } } @@ -136,12 +119,6 @@ void Charge::allocate(const int& nspin_in) kin_r = new double*[nspin]; kin_r_save = new double*[nspin]; } - if(PARAM.inp.use_paw) - { - nhat = new double*[nspin]; - nhat_save = new double*[nspin]; - } - for (int is = 0; is < nspin; is++) { rho[is] = _space_rho + is * nrxx; @@ -159,13 +136,6 @@ void Charge::allocate(const int& nspin_in) kin_r_save[is] = _space_kin_r_save + is * nrxx; ModuleBase::GlobalFunc::ZEROS(kin_r_save[is], nrxx); } - if(PARAM.inp.use_paw) - { - nhat[is] = new double[nrxx]; - ModuleBase::GlobalFunc::ZEROS(nhat[is], nrxx); - nhat_save[is] = new double[nrxx]; - ModuleBase::GlobalFunc::ZEROS(nhat_save[is], nrxx); - } } ModuleBase::Memory::record("Chg::rho", sizeof(double) * nspin * nrxx); @@ -177,11 +147,6 @@ void Charge::allocate(const int& nspin_in) ModuleBase::Memory::record("Chg::kin_r", sizeof(double) * nspin * ngmc); ModuleBase::Memory::record("Chg::kin_r_save", sizeof(double) * nspin * ngmc); } - if(PARAM.inp.use_paw) - { - ModuleBase::Memory::record("Chg::nhat", sizeof(double) * nspin * ngmc); - ModuleBase::Memory::record("Chg::nhat_save", sizeof(double) * nspin * ngmc); - } this->rho_core = new double[nrxx]; // core charge in real space ModuleBase::GlobalFunc::ZEROS(rho_core, nrxx); @@ -207,14 +172,7 @@ double Charge::sum_rho() const { for (int ir = 0; ir < nrxx; ir++) { - if(PARAM.inp.use_paw) - { - sum_rho += this->rho[is][ir] + this->nhat[is][ir]; - } - else - { - sum_rho += this->rho[is][ir]; - } + sum_rho += this->rho[is][ir]; } } @@ -273,57 +231,6 @@ void Charge::atomic_rho(const int spin_number_need, ModuleBase::TITLE("Charge", "atomic_rho"); ModuleBase::timer::tick("Charge", "atomic_rho"); - if(PARAM.inp.use_paw) - { - // In ABINIT, the initial charge density is calculated using some Gaussian functions - // centered at the nuclei -#ifdef USE_PAW - GlobalC::paw_cell.init_rho(rho_in); - double ne_tot = 0.0; - std::vector ne(spin_number_need); - int spin0 = 1; - if (spin_number_need == 2) - { - spin0 = spin_number_need; - } - - for (int is = 0; is < spin0; ++is) - { - for (int ir = 0; ir < this->rhopw->nrxx; ++ir) - { - ne[is] += rho_in[is][ir]; - } - ne[is] *= omega / (double)this->rhopw->nxyz; -#ifdef __MPI - Parallel_Reduce::reduce_pool(ne[is]); -#endif - GlobalV::ofs_warning << "\n SETUP ATOMIC RHO FOR SPIN " << is + 1 << std::endl; - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_warning, "Electron number from rho", ne[is]); - ne_tot += ne[is]; - } - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_warning, "total electron number from rho", ne_tot); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_warning, "should be", PARAM.inp.nelec); - for (int is = 0; is < spin_number_need; ++is) - { - for (int ir = 0; ir < this->rhopw->nrxx; ++ir) - { - rho_in[is][ir] = rho_in[is][ir] / ne_tot * PARAM.inp.nelec; - } - } - - double* nhatgr=nullptr; - GlobalC::paw_cell.get_nhat(nhat,nhatgr); - - for (int is = 0; is < spin_number_need; ++is) - { - for (int ir = 0; ir < this->rhopw->nrxx; ++ir) - { - rho_in[is][ir] -= nhat[is][ir]; - } - } -#endif - } - else { ModuleBase::ComplexMatrix rho_g3d = [&]() -> ModuleBase::ComplexMatrix { @@ -718,12 +625,6 @@ void Charge::save_rho_before_sum_band() { ModuleBase::GlobalFunc::DCOPY(kin_r[is], kin_r_save[is], this->rhopw->nrxx); } -#ifdef USE_PAW - if(PARAM.inp.use_paw) - { - ModuleBase::GlobalFunc::DCOPY(nhat[is], nhat_save[is], this->rhopw->nrxx); - } -#endif } return; } diff --git a/source/module_elecstate/module_charge/charge_init.cpp b/source/module_elecstate/module_charge/charge_init.cpp index 54cbfc2ffa..c6942279d0 100644 --- a/source/module_elecstate/module_charge/charge_init.cpp +++ b/source/module_elecstate/module_charge/charge_init.cpp @@ -17,9 +17,6 @@ #include "module_io/cube_io.h" #include "module_io/rhog_io.h" #include "module_io/read_wf2rho_pw.h" -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif void Charge::init_rho(elecstate::efermi& eferm_iout, const UnitCell& ucell, @@ -363,13 +360,6 @@ void Charge::set_rho_core(const UnitCell& ucell, void Charge::set_rho_core_paw() { ModuleBase::TITLE("Charge","set_rho_core_paw"); -#ifdef USE_PAW - double* tmp = new double[nrxx]; - GlobalC::paw_cell.get_vloc_ncoret(tmp,this->rho_core); - delete[] tmp; - - this->rhopw->real2recip(this->rho_core,this->rhog_core); -#endif } diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index 6f17b84d47..e6e7d7f0ef 100644 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -160,12 +160,6 @@ void Charge_Mixing::init_mixing() } } - // initailize nhat_mdata -#ifdef USE_PAW - if(PARAM.inp.use_paw) { this->mixing->init_mixing_data(this->nhat_mdata, this->rhopw->nrxx * PARAM.inp.nspin, sizeof(double)); -} -#endif - ModuleBase::timer::tick("Charge_Mixing", "init_mixing"); return; @@ -186,10 +180,6 @@ void Charge_Mixing::mix_reset() { this->tau_mdata.reset(); } - // reset for paw -#ifdef USE_PAW - this->nhat_mdata.reset(); -#endif } bool Charge_Mixing::if_scf_oscillate(const int iteration, const double drho, const int iternum_used, const double threshold) diff --git a/source/module_elecstate/module_charge/charge_mixing_rho.cpp b/source/module_elecstate/module_charge/charge_mixing_rho.cpp index a486c23b19..7b0d110633 100644 --- a/source/module_elecstate/module_charge/charge_mixing_rho.cpp +++ b/source/module_elecstate/module_charge/charge_mixing_rho.cpp @@ -292,19 +292,6 @@ void Charge_Mixing::mix_rho_recip(Charge* chr) } } -#ifdef USE_PAW - if(PARAM.inp.use_paw) - { - double *nhat_out, *nhat_in; - nhat_in = chr->nhat_save[0]; - nhat_out = chr->nhat[0]; - // Note: there is no kerker modification for tau because I'm not sure - // if we should have it. If necessary we can try it in the future. - this->mixing->push_data(this->nhat_mdata, nhat_in, nhat_out, nullptr, false); - - this->mixing->mix_data(this->nhat_mdata, nhat_out); - } -#endif return; } @@ -548,23 +535,6 @@ void Charge_Mixing::mix_rho(Charge* chr) } } } -#ifdef USE_PAW - std::vector nhat_r123; - if(PARAM.inp.use_paw) - { - nhat_r123.resize(PARAM.inp.nspin * nrxx); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 512) -#endif - for(int ir = 0 ; ir < nrxx ; ++ir) - { - for(int is = 0; is < PARAM.inp.nspin; ++is) - { - nhat_r123[ir+is*nrxx] = chr->nhat[0][ir]; - } - } - } -#endif // --------------------Mixing Body-------------------- if (PARAM.inp.scf_thr_type == 1) { @@ -608,22 +578,6 @@ void Charge_Mixing::mix_rho(Charge* chr) } } -#ifdef USE_PAW - if(PARAM.inp.use_paw) - { -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 512) -#endif - for(int ir = 0 ; ir < nrxx ; ++ir) - { - for(int is = 0; is < PARAM.inp.nspin; ++is) - { - chr->nhat_save[is][ir] = nhat_r123[ir+is*nrxx]; - } - } - } -#endif - if (new_e_iteration) { new_e_iteration = false; diff --git a/source/module_elecstate/module_pot/H_Hartree_pw.cpp b/source/module_elecstate/module_pot/H_Hartree_pw.cpp index de15a234c0..898817f736 100644 --- a/source/module_elecstate/module_pot/H_Hartree_pw.cpp +++ b/source/module_elecstate/module_pot/H_Hartree_pw.cpp @@ -103,30 +103,7 @@ PotHartree::PotHartree(const ModulePW::PW_Basis* rho_basis_in) void PotHartree::cal_v_eff(const Charge*const chg, const UnitCell*const ucell, ModuleBase::matrix& v_eff) { - if(PARAM.inp.use_paw) - { - double ** rho_tmp; - rho_tmp = new double*[chg->nspin]; - for(int is = 0; is < chg->nspin; is++) - { - rho_tmp[is] = new double[rho_basis_->nrxx]; - for(int ir = 0; ir < rho_basis_->nrxx; ir++) - { - rho_tmp[is][ir] = chg->rho[is][ir] + chg->nhat[is][ir]; - } - } - v_eff += H_Hartree_pw::v_hartree(*ucell, const_cast(this->rho_basis_), v_eff.nr, rho_tmp); - - for(int is = 0; is < chg->nspin; is++) - { - delete[] rho_tmp[is]; - } - delete[] rho_tmp; - } - else - { - v_eff += H_Hartree_pw::v_hartree(*ucell, const_cast(this->rho_basis_), v_eff.nr, chg->rho); - } + v_eff += H_Hartree_pw::v_hartree(*ucell, const_cast(this->rho_basis_), v_eff.nr, chg->rho); return; } diff --git a/source/module_elecstate/module_pot/pot_local_paw.cpp b/source/module_elecstate/module_pot/pot_local_paw.cpp index c4ad9a35f0..9b48d50098 100644 --- a/source/module_elecstate/module_pot/pot_local_paw.cpp +++ b/source/module_elecstate/module_pot/pot_local_paw.cpp @@ -5,10 +5,6 @@ #include -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif - namespace elecstate { @@ -21,20 +17,6 @@ void PotLocal_PAW::cal_fixed_v(double *vl_pseudo // store the local pseudopotent ModuleBase::TITLE("PotLocal_PAW", "cal_fixed_v"); ModuleBase::timer::tick("PotLocal_PAW", "cal_fixed_v"); -#ifdef USE_PAW - int nrxx = GlobalC::paw_cell.get_nrxx(); - double* tmp = new double[nrxx]; - double* vl_hartree = new double[nrxx]; - GlobalC::paw_cell.get_vloc_ncoret(vl_hartree,tmp); - - for(int ir = 0; ir < nrxx; ir ++) - { - vl_pseudo[ir] = vl_hartree[ir] * 2; - } - delete[] tmp; - delete[] vl_hartree; -#endif - // GlobalV::ofs_running <<" set local pseudopotential done." << std::endl; ModuleBase::timer::tick("PotLocal_PAW", "cal_fixed_v"); return; diff --git a/source/module_elecstate/module_pot/potential_new.cpp b/source/module_elecstate/module_pot/potential_new.cpp index 4fb30c4b55..d12bb72fa0 100644 --- a/source/module_elecstate/module_pot/potential_new.cpp +++ b/source/module_elecstate/module_pot/potential_new.cpp @@ -8,11 +8,6 @@ #include "module_base/tool_title.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" -#ifdef USE_PAW -#include "module_hamilt_general/module_xc/xc_functional.h" -#include "module_cell/module_paw/paw_cell.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#endif #include @@ -117,12 +112,6 @@ void Potential::allocate() this->veff_smooth.create(PARAM.inp.nspin, nrxx_smooth); ModuleBase::Memory::record("Pot::veff_smooth", sizeof(double) * PARAM.inp.nspin * nrxx_smooth); - if(PARAM.inp.use_paw) - { - this->v_xc.create(PARAM.inp.nspin, nrxx); - ModuleBase::Memory::record("Pot::vxc", sizeof(double) * PARAM.inp.nspin * nrxx); - } - if (XC_Functional::get_ked_flag()) { this->vofk_effective.create(PARAM.inp.nspin, nrxx); @@ -176,16 +165,6 @@ void Potential::update_from_charge(const Charge*const chg, const UnitCell*const // interpolate potential on the smooth mesh if necessary this->interpolate_vrs(); -#ifdef USE_PAW - if(PARAM.inp.use_paw) - { - this->v_xc.zero_out(); - const std::tuple etxc_vtxc_v - = XC_Functional::v_xc(chg->nrxx, chg, ucell); - v_xc = std::get<2>(etxc_vtxc_v); - } -#endif - if (this->use_gpu_) { if (PARAM.globalv.has_float_data) @@ -209,14 +188,6 @@ void Potential::update_from_charge(const Charge*const chg, const UnitCell*const // There's no need to synchronize memory for double precision pointers while in a CPU environment } -#ifdef USE_PAW - if(PARAM.inp.use_paw) - { - GlobalC::paw_cell.calculate_dij(v_effective.c, v_xc.c); - GlobalC::paw_cell.set_dij(); - } -#endif - //ModuleBase::timer::tick("Potential", "update_from_charge"); } diff --git a/source/module_elecstate/module_pot/potential_types.cpp b/source/module_elecstate/module_pot/potential_types.cpp index 7ca1bacc8a..c3dd585096 100644 --- a/source/module_elecstate/module_pot/potential_types.cpp +++ b/source/module_elecstate/module_pot/potential_types.cpp @@ -25,14 +25,7 @@ PotBase* Potential::get_pot_type(const std::string& pot_type) ModuleBase::TITLE("Potential", "get_pot_type"); if (pot_type == "local") { - if(!PARAM.inp.use_paw) - { - return new PotLocal(this->vloc_, &(this->structure_factors_->strucFac), this->rho_basis_, this->vl_of_0); - } - else - { - return new PotLocal_PAW(); - } + return new PotLocal(this->vloc_, &(this->structure_factors_->strucFac), this->rho_basis_, this->vl_of_0); } else if (pot_type == "hartree") { diff --git a/source/module_elecstate/test/CMakeLists.txt b/source/module_elecstate/test/CMakeLists.txt index a199ceb478..03a4247f7b 100644 --- a/source/module_elecstate/test/CMakeLists.txt +++ b/source/module_elecstate/test/CMakeLists.txt @@ -6,7 +6,6 @@ remove_definitions(-D__UT_USE_ROCM) remove_definitions(-D__ROCM) remove_definitions(-D__DEEPKS) remove_definitions(-D_OPENMP) -remove_definitions(-DUSE_PAW) if (ENABLE_MPI) diff --git a/source/module_esolver/esolver_fp.cpp b/source/module_esolver/esolver_fp.cpp index cf6d8a888f..6cbf9f3cfd 100644 --- a/source/module_esolver/esolver_fp.cpp +++ b/source/module_esolver/esolver_fp.cpp @@ -78,10 +78,7 @@ void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp) sf.set(pw_rhod, PARAM.inp.nbspline); //! 1) read pseudopotentials - if (!PARAM.inp.use_paw) - { - elecstate::read_pseudo(GlobalV::ofs_running, ucell); - } + elecstate::read_pseudo(GlobalV::ofs_running, ucell); //! 2) initialie the plane wave basis for rho #ifdef __MPI diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp index 08c145db4b..748ca802e7 100644 --- a/source/module_esolver/esolver_ks.cpp +++ b/source/module_esolver/esolver_ks.cpp @@ -25,10 +25,7 @@ #include "module_io/json_output/init_info.h" #include "module_io/json_output/output_info.h" -#ifdef USE_PAW -#include "module_base/parallel_common.h" -#include "module_cell/module_paw/paw_cell.h" -#endif + namespace ModuleESolver { @@ -98,98 +95,11 @@ void ESolver_KS::before_all_runners(UnitCell& ucell, const Input_para this->ppcell.cell_factor = PARAM.inp.cell_factor; - - /// PAW Section -#ifdef USE_PAW - if (PARAM.inp.use_paw) - { - int* atom_type = nullptr; - double** atom_coord = nullptr; - std::vector filename_list; - - atom_type = new int[ucell.nat]; - atom_coord = new double*[ucell.nat]; - filename_list.resize(ucell.ntype); - - for (int ia = 0; ia < ucell.nat; ia++) - { - atom_coord[ia] = new double[3]; - } - - int iat = 0; - for (int it = 0; it < ucell.ntype; it++) - { - for (int ia = 0; ia < ucell.atoms[it].na; ia++) - { - atom_type[iat] = it; - atom_coord[iat][0] = ucell.atoms[it].taud[ia].x; - atom_coord[iat][1] = ucell.atoms[it].taud[ia].y; - atom_coord[iat][2] = ucell.atoms[it].taud[ia].z; - iat++; - } - } - - if (GlobalV::MY_RANK == 0) - { - std::ifstream ifa(PARAM.globalv.global_in_stru.c_str(), std::ios::in); - if (!ifa) - { - ModuleBase::WARNING_QUIT("set_libpaw_files", "can not open stru file"); - } - - std::string line; - while (!ifa.eof()) - { - getline(ifa, line); - if (line.find("PAW_FILES") != std::string::npos) { - break; - } - } - - for (int it = 0; it < ucell.ntype; it++) - { - ifa >> filename_list[it]; - } - } -#ifdef __MPI - for (int it = 0; it < ucell.ntype; it++) - { - Parallel_Common::bcast_string(filename_list[it]); - } -#endif - - GlobalC::paw_cell.init_paw_cell(inp.ecutwfc, - inp.cell_factor, - ucell.omega, - ucell.nat, - ucell.ntype, - atom_type, - (const double**)atom_coord, - filename_list); - - for (int iat = 0; iat < ucell.nat; iat++) - { - delete[] atom_coord[iat]; - } - delete[] atom_coord; - delete[] atom_type; - CalAtomsInfo ca; - ca.cal_atoms_info(ucell.atoms, ucell.ntype, PARAM); - } -#endif - /// End PAW - //! 3) it has been established that // xc_func is same for all elements, therefore // only the first one if used - if (PARAM.inp.use_paw) - { - XC_Functional::set_xc_type(PARAM.inp.dft_functional); - } - else - { - XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func); - } + XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL"); //! 4) setup the charge mixing parameters @@ -238,68 +148,6 @@ void ESolver_KS::before_all_runners(UnitCell& ucell, const Input_para //! 10) calculate the structure factor this->sf.setup_structure_factor(&ucell, Pgrid, this->pw_rhod); - -#ifdef USE_PAW - if (PARAM.inp.use_paw) - { - GlobalC::paw_cell.set_libpaw_ecut(inp.ecutwfc / 2.0, - inp.ecutwfc / 2.0); // in Hartree - GlobalC::paw_cell.set_libpaw_fft(this->pw_wfc->nx, - this->pw_wfc->ny, - this->pw_wfc->nz, - this->pw_wfc->nx, - this->pw_wfc->ny, - this->pw_wfc->nz, - this->pw_wfc->startz, - this->pw_wfc->numz); -#ifdef __MPI - if (GlobalV::RANK_IN_POOL == 0) - { - GlobalC::paw_cell.prepare_paw(); - } -#else - GlobalC::paw_cell.prepare_paw(); -#endif - GlobalC::paw_cell.set_sij(); - - GlobalC::paw_cell.set_eigts(this->pw_wfc->nx, - this->pw_wfc->ny, - this->pw_wfc->nz, - this->sf.eigts1.c, - this->sf.eigts2.c, - this->sf.eigts3.c); - - std::vector> rhoijp; - std::vector> rhoijselect; - std::vector nrhoijsel; -#ifdef __MPI - if (GlobalV::RANK_IN_POOL == 0) - { - GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - - for (int iat = 0; iat < ucell.nat; iat++) - { - GlobalC::paw_cell.set_rhoij(iat, - nrhoijsel[iat], - rhoijselect[iat].size(), - rhoijselect[iat].data(), - rhoijp[iat].data()); - } - } -#else - GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - - for (int iat = 0; iat < ucell.nat; iat++) - { - GlobalC::paw_cell.set_rhoij(iat, - nrhoijsel[iat], - rhoijselect[iat].size(), - rhoijselect[iat].data(), - rhoijp[iat].data()); - } -#endif - } -#endif } //------------------------------------------------------------------------------ diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index e59be9e790..ea76287bba 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -36,9 +36,7 @@ #include "module_parameter/parameter.h" #include -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif + #ifdef __MLKEDF #include "module_hamilt_pw/hamilt_ofdft/ml_data.h" #endif @@ -531,7 +529,7 @@ void ESolver_KS_PW::hamilt2rho_single(UnitCell& ucell, const int iste PARAM.inp.calculation, PARAM.inp.basis_type, PARAM.inp.ks_solver, - PARAM.inp.use_paw, + false, PARAM.globalv.use_uspp, PARAM.inp.nspin, hsolver::DiagoIterAssist::SCF_ITER, diff --git a/source/module_esolver/esolver_sdft_pw.cpp b/source/module_esolver/esolver_sdft_pw.cpp index 85cb3a909f..706a22bd65 100644 --- a/source/module_esolver/esolver_sdft_pw.cpp +++ b/source/module_esolver/esolver_sdft_pw.cpp @@ -164,7 +164,7 @@ void ESolver_SDFT_PW::hamilt2rho_single(UnitCell& ucell, int istep, i PARAM.inp.calculation, PARAM.inp.basis_type, PARAM.inp.ks_solver, - PARAM.inp.use_paw, + false, PARAM.globalv.use_uspp, PARAM.inp.nspin, hsolver::DiagoIterAssist::SCF_ITER, diff --git a/source/module_esolver/pw_others.cpp b/source/module_esolver/pw_others.cpp index fe0486d83e..6b6fba74a3 100644 --- a/source/module_esolver/pw_others.cpp +++ b/source/module_esolver/pw_others.cpp @@ -37,9 +37,7 @@ #include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_r.h" #include "module_parameter/parameter.h" -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif + #include #include #include "module_base/formatter.h" diff --git a/source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp b/source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp index 700d38a8b7..2c8cc60f9d 100644 --- a/source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp +++ b/source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp @@ -7,9 +7,6 @@ #include "module_base/constants.h" #include "module_base/timer.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif double H_Ewald_pw::alpha=0.0; int H_Ewald_pw::mxr = 200; @@ -72,13 +69,6 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell, double charge = 0.0; for (int it = 0;it < cell.ntype;it++) { - if(PARAM.inp.use_paw) - { -#ifdef USE_PAW - charge += cell.atoms[it].na * GlobalC::paw_cell.get_val(it); -#endif - } - else { charge += cell.atoms[it].na * cell.atoms[it].ncpp.zv;//mohan modify 2007-11-7 } @@ -144,13 +134,6 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell, std::complex rhon = ModuleBase::ZERO; for (int it=0; it(GlobalC::paw_cell.get_val(it)) * conj(strucFac(it, ig)); -#endif - } - else { rhon += static_cast(cell.atoms[it].ncpp.zv) * conj(strucFac(it, ig)); } @@ -168,14 +151,6 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell, { for (int it = 0; it < cell.ntype;it++) { - if(PARAM.inp.use_paw) - { -#ifdef USE_PAW - ewaldg = ewaldg - cell.atoms[it].na * GlobalC::paw_cell.get_val(it) - * GlobalC::paw_cell.get_val(it) * sqrt(8.0 / ModuleBase::TWO_PI * alpha); -#endif - } - else { ewaldg = ewaldg - cell.atoms[it].na * cell.atoms[it].ncpp.zv * cell.atoms[it].ncpp.zv * sqrt(8.0 / ModuleBase::TWO_PI * alpha); } @@ -232,14 +207,6 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell, for(nr=0; nr XC_Functional::v_xc( { // total electron charge density double rhox = chr->rho[0][ir] + chr->rho_core[ir]; - if(PARAM.inp.use_paw && rhox < 1e-14) { rhox = 1e-14; -} + double arhox = std::abs(rhox); if (arhox > vanishing_charge) { diff --git a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt index 6dc611cbd3..320ed243dc 100644 --- a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt @@ -1,4 +1,3 @@ -remove_definitions(-DUSE_PAW) add_executable( test_deepks main_deepks.cpp klist_1.cpp LCAO_deepks_test_prep.cpp LCAO_deepks_test.cpp diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp index 6e07134337..0422c17a7f 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp @@ -434,7 +434,7 @@ void spinconstrain::SpinConstrain>::update_psi_charge(const PARAM.inp.calculation, PARAM.inp.basis_type, PARAM.inp.ks_solver, - PARAM.inp.use_paw, + false, PARAM.globalv.use_uspp, PARAM.inp.nspin, hsolver::DiagoIterAssist, base_device::DEVICE_CPU>::SCF_ITER, @@ -509,7 +509,7 @@ void spinconstrain::SpinConstrain>::update_psi_charge(const PARAM.inp.calculation, PARAM.inp.basis_type, PARAM.inp.ks_solver, - PARAM.inp.use_paw, + false, PARAM.globalv.use_uspp, PARAM.inp.nspin, hsolver::DiagoIterAssist, base_device::DEVICE_GPU>::SCF_ITER, diff --git a/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.cpp index db92bc2c02..0917deb22a 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.cpp @@ -20,10 +20,6 @@ pseudopot_cell_vl::~pseudopot_cell_vl() void pseudopot_cell_vl::init_vloc(const UnitCell& ucell, const ModulePW::PW_Basis* rho_basis) { - if(PARAM.inp.use_paw) - { - return; - } ModuleBase::TITLE("pseudopot_cell_vl","init_vloc"); @@ -88,10 +84,6 @@ void pseudopot_cell_vl::allocate(const UnitCell& ucell, { ModuleBase::TITLE("pseudopot_cell_vl","allocate"); } - if(PARAM.inp.use_paw) - { - return; - } this->vloc.create(ucell.ntype, ngg); diff --git a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp index 7d0f3b313e..4edbb11992 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp @@ -22,9 +22,6 @@ pseudopot_cell_vnl::pseudopot_cell_vnl() pseudopot_cell_vnl::~pseudopot_cell_vnl() { - if (PARAM.inp.use_paw) { - return; -} delete[] indv_ijkb0; } @@ -79,10 +76,6 @@ void pseudopot_cell_vnl::init(const UnitCell& ucell, const ModulePW::PW_Basis_K* wfc_basis, const bool allocate_vkb) { - if (PARAM.inp.use_paw) - { - return; - } const int ntype = ucell.ntype; ModuleBase::TITLE("pseudopot_cell_vnl", "init"); ModuleBase::timer::tick("ppcell_vnl", "init"); @@ -297,12 +290,10 @@ void pseudopot_cell_vnl::getvnl(Device* ctx, const int& ik, std::complex* vkb_in) const { - if (PARAM.inp.use_paw) { - return; -} - if (PARAM.inp.test_pp) { + if (PARAM.inp.test_pp) + { ModuleBase::TITLE("pseudopot_cell_vnl", "getvnl"); -} + } ModuleBase::timer::tick("pp_cell_vnl", "getvnl"); using cal_vnl_op = hamilt::cal_vnl_op; @@ -428,9 +419,6 @@ void pseudopot_cell_vnl::getvnl(Device* ctx, void pseudopot_cell_vnl::init_vnl(UnitCell& cell, const ModulePW::PW_Basis* rho_basis) { - if (PARAM.inp.use_paw) { - return; -} ModuleBase::TITLE("pseudopot_cell_vnl", "init_vnl"); ModuleBase::timer::tick("ppcell_vnl", "init_vnl"); @@ -1265,9 +1253,6 @@ void pseudopot_cell_vnl::cal_effective_D(const ModuleBase::matrix& veff, const ModulePW::PW_Basis* rho_basis, UnitCell& cell) { - if (PARAM.inp.use_paw) { - return; -} ModuleBase::TITLE("pseudopot_cell_vnl", "cal_effective_D"); /* diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces.cpp index e0ea1a3436..a722bc5449 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/forces.cpp @@ -19,9 +19,7 @@ #ifdef _OPENMP #include #endif -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif + template void Forces::cal_force(UnitCell& ucell, @@ -54,15 +52,7 @@ void Forces::cal_force(UnitCell& ucell, ModuleBase::matrix forceonsite(nat, 3); // Force due to local ionic potential - // For PAW, calculated together in paw_cell.calculate_force - if (!PARAM.inp.use_paw) - { - this->cal_force_loc(ucell,forcelc, rho_basis, locpp->vloc, chr); - } - else - { - forcelc.zero_out(); - } + this->cal_force_loc(ucell,forcelc, rho_basis, locpp->vloc, chr); // Ewald this->cal_force_ew(ucell,forceion, rho_basis, p_sf); @@ -70,94 +60,15 @@ void Forces::cal_force(UnitCell& ucell, // Force due to nonlocal part of pseudopotential if (wfc_basis != nullptr) { - if (!PARAM.inp.use_paw) - { - this->npwx = wfc_basis->npwk_max; - Forces::cal_force_nl(forcenl, wg, ekb, pkv, wfc_basis, p_sf, *p_nlpp, ucell, psi_in); - - if (PARAM.globalv.use_uspp) - { - this->cal_force_us(forcenl, rho_basis, *p_nlpp, elec, ucell); - } - } - else - { -#ifdef USE_PAW - for (int ik = 0; ik < wfc_basis->nks; ik++) - { - const int npw = wfc_basis->npwk[ik]; - ModuleBase::Vector3* _gk = new ModuleBase::Vector3[npw]; - for (int ig = 0; ig < npw; ig++) - { - _gk[ig] = wfc_basis->getgpluskcar(ik, ig); - } - - double* kpt; - kpt = new double[3]; - kpt[0] = wfc_basis->kvec_c[ik].x; - kpt[1] = wfc_basis->kvec_c[ik].y; - kpt[2] = wfc_basis->kvec_c[ik].z; - - double** kpg; - double** gcar; - kpg = new double*[npw]; - gcar = new double*[npw]; - for (int ipw = 0; ipw < npw; ipw++) - { - kpg[ipw] = new double[3]; - kpg[ipw][0] = _gk[ipw].x; - kpg[ipw][1] = _gk[ipw].y; - kpg[ipw][2] = _gk[ipw].z; - - gcar[ipw] = new double[3]; - gcar[ipw][0] = wfc_basis->getgcar(ik, ipw).x; - gcar[ipw][1] = wfc_basis->getgcar(ik, ipw).y; - gcar[ipw][2] = wfc_basis->getgcar(ik, ipw).z; - } - - GlobalC::paw_cell.set_paw_k(npw, - wfc_basis->npwk_max, - kpt, - wfc_basis->get_ig2ix(ik).data(), - wfc_basis->get_ig2iy(ik).data(), - wfc_basis->get_ig2iz(ik).data(), - (const double**)kpg, - ucell.tpiba, - (const double**)gcar); - - delete[] kpt; - for (int ipw = 0; ipw < npw; ipw++) - { - delete[] kpg[ipw]; - delete[] gcar[ipw]; - } - delete[] kpg; - delete[] gcar; - - GlobalC::paw_cell.get_vkb(); - GlobalC::paw_cell.set_currentk(ik); + this->npwx = wfc_basis->npwk_max; + Forces::cal_force_nl(forcenl, wg, ekb, pkv, wfc_basis, p_sf, *p_nlpp, ucell, psi_in); - psi_in[0].fix_k(ik); - double *weight, *epsilon; - weight = new double[PARAM.inp.nbands]; - epsilon = new double[PARAM.inp.nbands]; - for (int ib = 0; ib < PARAM.inp.nbands; ib++) - { - weight[ib] = wg(ik, ib); - epsilon[ib] = ekb(ik, ib); - } - GlobalC::paw_cell.paw_nl_force(reinterpret_cast*>(psi_in[0].get_pointer()), - epsilon, - weight, - PARAM.inp.nbands, - forcenl.c); - - delete[] weight; - delete[] epsilon; - } -#endif + if (PARAM.globalv.use_uspp) + { + this->cal_force_us(forcenl, rho_basis, *p_nlpp, elec, ucell); } + // DFT+U and DeltaSpin if(PARAM.inp.dft_plus_u || PARAM.inp.sc_mag_switch) { @@ -166,26 +77,10 @@ void Forces::cal_force(UnitCell& ucell, } // non-linear core correction - // not relevant for PAW - if (!PARAM.inp.use_paw) - { - Forces::cal_force_cc(forcecc, rho_basis, chr, locpp->numeric, ucell); - } - else - { - forcecc.zero_out(); - } + Forces::cal_force_cc(forcecc, rho_basis, chr, locpp->numeric, ucell); // force due to core charge - // For PAW, calculated together in paw_cell.calculate_force - if (!PARAM.inp.use_paw) - { - this->cal_force_scc(forcescc, rho_basis, elec.vnew, elec.vnew_exist, locpp->numeric, ucell); - } - else - { - forcescc.zero_out(); - } + this->cal_force_scc(forcescc, rho_basis, elec.vnew, elec.vnew_exist, locpp->numeric, ucell); ModuleBase::matrix stress_vdw_pw; //.create(3,3); ModuleBase::matrix force_vdw; @@ -239,52 +134,6 @@ void Forces::cal_force(UnitCell& ucell, } } -#ifdef USE_PAW - if (PARAM.inp.use_paw) - { - double* force_paw; - double* rhor; - rhor = new double[rho_basis->nrxx]; - for (int ir = 0; ir < rho_basis->nrxx; ir++) - { - rhor[ir] = 0.0; - } - for (int is = 0; is < PARAM.inp.nspin; is++) - { - for (int ir = 0; ir < rho_basis->nrxx; ir++) - { - rhor[ir] += chr->rho[is][ir] + chr->nhat[is][ir]; - } - } - - force_paw = new double[3 * this->nat]; - ModuleBase::matrix v_xc, v_effective; - v_effective.create(PARAM.inp.nspin, rho_basis->nrxx); - v_effective.zero_out(); - elec.pot->update_from_charge(elec.charge, &ucell); - v_effective = elec.pot->get_effective_v(); - - v_xc.create(PARAM.inp.nspin, rho_basis->nrxx); - v_xc.zero_out(); - const std::tuple etxc_vtxc_v - = XC_Functional::v_xc(rho_basis->nrxx, elec.charge, &ucell); - v_xc = std::get<2>(etxc_vtxc_v); - - GlobalC::paw_cell.calculate_force(v_effective.c, v_xc.c, rhor, force_paw); - - for (int iat = 0; iat < this->nat; iat++) - { - // Ha to Ry - forcepaw(iat, 0) = force_paw[3 * iat] * 2.0; - forcepaw(iat, 1) = force_paw[3 * iat + 1] * 2.0; - forcepaw(iat, 2) = force_paw[3 * iat + 2] * 2.0; - } - - delete[] force_paw; - delete[] rhor; - } -#endif - // impose total force = 0 int iat = 0; for (int ipol = 0; ipol < 3; ipol++) @@ -299,11 +148,6 @@ void Forces::cal_force(UnitCell& ucell, force(iat, ipol) = forcelc(iat, ipol) + forceion(iat, ipol) + forcenl(iat, ipol) + forcecc(iat, ipol) + forcescc(iat, ipol); - if (PARAM.inp.use_paw) - { - force(iat, ipol) += forcepaw(iat, ipol); - } - if (vdw_solver != nullptr) // linpz and jiyy added vdw force, modified by zhengdy { force(iat, ipol) += force_vdw(iat, ipol); @@ -441,14 +285,7 @@ void Forces::cal_force(UnitCell& ucell, ModuleIO::print_force(GlobalV::ofs_running, ucell, "NLCC FORCE (eV/Angstrom)", forcecc, false); ModuleIO::print_force(GlobalV::ofs_running, ucell, "ION FORCE (eV/Angstrom)", forceion, false); ModuleIO::print_force(GlobalV::ofs_running, ucell, "SCC FORCE (eV/Angstrom)", forcescc, false); - if (PARAM.inp.use_paw) - { - ModuleIO::print_force(GlobalV::ofs_running, - ucell, - "PAW FORCE (eV/Angstrom)", - forcepaw, - false); - } + if (PARAM.inp.efield_flag) { ModuleIO::print_force(GlobalV::ofs_running, ucell, "EFIELD FORCE (eV/Angstrom)", force_e, false); @@ -599,13 +436,6 @@ void Forces::cal_force_ew(const UnitCell& ucell, if (ucell.atoms[it].na != 0) { double dzv; - if (PARAM.inp.use_paw) - { - #ifdef USE_PAW - dzv = GlobalC::paw_cell.get_val(it); - #endif - } - else { dzv = ucell.atoms[it].ncpp.zv; } @@ -622,13 +452,6 @@ void Forces::cal_force_ew(const UnitCell& ucell, double charge = 0.0; for (int it = 0; it < ucell.ntype; it++) { - if (PARAM.inp.use_paw) - { -#ifdef USE_PAW - charge += ucell.atoms[it].na * GlobalC::paw_cell.get_val(it); -#endif - } - else { charge += ucell.atoms[it].na * ucell.atoms[it].ncpp.zv; // mohan modify 2007-11-7 } @@ -704,13 +527,6 @@ void Forces::cal_force_ew(const UnitCell& ucell, if (it != last_it) { // calculate it_tact when it is changed double zv; - if (PARAM.inp.use_paw) - { -#ifdef USE_PAW - zv = GlobalC::paw_cell.get_val(it); -#endif - } - else { zv = ucell.atoms[it].ncpp.zv; } @@ -789,16 +605,6 @@ void Forces::cal_force_ew(const UnitCell& ucell, const double rr = sqrt(r2[n]) * ucell.lat0; double factor; - if (PARAM.inp.use_paw) - { -#ifdef USE_PAW - factor = GlobalC::paw_cell.get_val(T1) * GlobalC::paw_cell.get_val(T2) * ModuleBase::e2 - / (rr * rr) - * (erfc(sqa * rr) / rr + sq8a_2pi * ModuleBase::libm::exp(-alpha * rr * rr)) - * ucell.lat0; -#endif - } - else { factor = ucell.atoms[T1].ncpp.zv * ucell.atoms[T2].ncpp.zv * ModuleBase::e2 / (rr * rr) diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp index 53bb5465a4..eaf83816e3 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp @@ -20,9 +20,7 @@ #ifdef _OPENMP #include #endif -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif + #ifdef USE_LIBXC #include "module_hamilt_general/module_xc/xc_functional_libxc.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp index 60d621a452..7928d38b22 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp @@ -17,9 +17,7 @@ #ifdef _OPENMP #include #endif -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif + template diff --git a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.cpp index 6f8eead7da..07087eb50a 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.cpp @@ -13,9 +13,7 @@ #include "operator_pw/onsite_proj_pw.h" #include "operator_pw/op_exx_pw.h" -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif + namespace hamilt { @@ -248,18 +246,6 @@ void HamiltPW::sPsi(const T* psi_in, // psi const T one{1, 0}; const T zero{0, 0}; - if(PARAM.inp.use_paw) - { -#ifdef USE_PAW - for(int m = 0; m < nbands; m ++) - { - GlobalC::paw_cell.paw_nl_psi(1, reinterpret_cast*> (&psi_in[m * npw]), - reinterpret_cast*>(&spsi[m * nrow])); - } -#endif - return; - } - syncmem_op()(spsi, psi_in, static_cast(nbands * nrow)); if (PARAM.globalv.use_uspp) { diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.cpp index 4386bb7ae3..03eba19e48 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.cpp @@ -5,9 +5,7 @@ #include "module_base/timer.h" #include "module_base/parallel_reduce.h" #include "module_base/tool_quit.h" -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif + namespace hamilt { @@ -221,88 +219,68 @@ void Nonlocal>::act( { setmem_complex_op()(tmhpsi, 0, nbasis*nbands/npol); } - if(!PARAM.inp.use_paw) - { - this->npw = ngk_ik; - this->max_npw = nbasis / npol; - this->npol = npol; - - if (this->ppcell->nkb > 0) - { - //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - // qianrui optimize 2021-3-31 - int nkb = this->ppcell->nkb; - if (this->nkb_m < nbands * nkb) - { - resmem_complex_op()(this->becp, nbands * nkb, "Nonlocal::becp"); - } - // ModuleBase::ComplexMatrix becp(nbands, nkb, false); - char transa = 'C'; - char transb = 'N'; - if (nbands == 1) - { - int inc = 1; - // denghui replace 2022-10-20 - // <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - gemv_op()( - transa, - this->npw, - nkb, - &this->one, - this->vkb, - this->ppcell->vkb.nc, - tmpsi_in, - inc, - &this->zero, - this->becp, - inc); - } - else - { - int npm = nbands; - //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - // denghui replace 2022-10-20 - gemm_op()( - transa, - transb, - nkb, - npm, - this->npw, - &this->one, - this->vkb, - this->ppcell->vkb.nc, - tmpsi_in, - max_npw, - &this->zero, - this->becp, - nkb - ); - } - Parallel_Reduce::reduce_pool(becp, nkb * nbands); + this->npw = ngk_ik; + this->max_npw = nbasis / npol; + this->npol = npol; - this->add_nonlocal_pp(tmhpsi, becp, nbands); - } - } - else + if (this->ppcell->nkb > 0) { -#ifdef USE_PAW - this->npw = ngk_ik; - this->max_npw = nbasis / npol; - this->npol = npol; - std::complex *vnlpsi; - vnlpsi = new std::complex [npw]; - for(int ibands = 0; ibands < nbands; ibands++) + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + // qianrui optimize 2021-3-31 + int nkb = this->ppcell->nkb; + if (this->nkb_m < nbands * nkb) { - GlobalC::paw_cell.paw_nl_psi(0,reinterpret_cast*> (&tmpsi_in[ibands*max_npw]),vnlpsi); - for(int i = 0; i < npw; i++) - { - tmhpsi[ibands*max_npw+i] += vnlpsi[i]; - } + resmem_complex_op()(this->becp, nbands * nkb, "Nonlocal::becp"); } - delete[] vnlpsi; -#endif + // ModuleBase::ComplexMatrix becp(nbands, nkb, false); + char transa = 'C'; + char transb = 'N'; + if (nbands == 1) + { + int inc = 1; + // denghui replace 2022-10-20 + // <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + gemv_op()( + transa, + this->npw, + nkb, + &this->one, + this->vkb, + this->ppcell->vkb.nc, + tmpsi_in, + inc, + &this->zero, + this->becp, + inc); + } + else + { + int npm = nbands; + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + // denghui replace 2022-10-20 + gemm_op()( + transa, + transb, + nkb, + npm, + this->npw, + &this->one, + this->vkb, + this->ppcell->vkb.nc, + tmpsi_in, + max_npw, + &this->zero, + this->becp, + nkb + ); + } + + Parallel_Reduce::reduce_pool(becp, nkb * nbands); + + this->add_nonlocal_pp(tmhpsi, becp, nbands); } + ModuleBase::timer::tick("Operator", "nonlocal_pw"); } diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp index 75d31a32f3..24c5b11891 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp @@ -8,9 +8,7 @@ #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_hamilt_pw/hamilt_pwdft/onsite_projector.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.h" -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif + namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt index 963db3e5cb..f92147ba97 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt +++ b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt @@ -2,7 +2,6 @@ remove_definitions(-D__DEEPKS) remove_definitions(-D__CUDA) remove_definitions(-D__ROCM) remove_definitions(-D__EXX) -remove_definitions(-DUSE_PAW) AddTest( TARGET pwdft_soc diff --git a/source/module_hsolver/diago_david.cpp b/source/module_hsolver/diago_david.cpp index 2ca5602429..52ad1bb49c 100644 --- a/source/module_hsolver/diago_david.cpp +++ b/source/module_hsolver/diago_david.cpp @@ -7,9 +7,6 @@ #include "module_hsolver/kernels/dngvd_op.h" #include "module_base/kernels/math_kernel_op.h" -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif using namespace hsolver; @@ -163,15 +160,6 @@ int DiagoDavid::diag_once(const HPsiFunc& hpsi_func, for (int m = 0; m < nband; m++) { - if(this->use_paw) - { -#ifdef USE_PAW - GlobalC::paw_cell.paw_nl_psi(1, - reinterpret_cast*>(psi_in + m * ld_psi), - reinterpret_cast*>(&this->spsi[m * dim])); -#endif - } - else { // phm_in->sPsi(psi_in + m*ld_psi, &this->spsi[m * dim], dim, dim, 1); spsi_func(psi_in + m*ld_psi,&this->spsi[m*dim],dim, 1); @@ -189,15 +177,6 @@ int DiagoDavid::diag_once(const HPsiFunc& hpsi_func, &this->lagrange_matrix[m * nband], pre_matrix_mm_m[m], pre_matrix_mv_m[m]); - if(this->use_paw) - { -#ifdef USE_PAW - GlobalC::paw_cell.paw_nl_psi(1, - reinterpret_cast*>(basis + dim * m), - reinterpret_cast*>(&this->spsi[m * dim])); -#endif - } - else { // phm_in->sPsi(basis + dim*m, &this->spsi[m * dim], dim, dim, 1); spsi_func(basis + dim*m, &this->spsi[m * dim], dim, 1); @@ -497,14 +476,6 @@ void DiagoDavid::cal_grad(const HPsiFunc& hpsi_func, this->planSchmidtOrth(notconv, pre_matrix_mm_m, pre_matrix_mv_m); for (int m = 0; m < notconv; m++) { - if(this->use_paw) - { -#ifdef USE_PAW - GlobalC::paw_cell.paw_nl_psi(1,reinterpret_cast*> (basis + dim*(nbase + m)), - reinterpret_cast*>(&spsi[(nbase + m) * dim])); -#endif - } - else { // phm_in->sPsi(basis + dim*(nbase + m), &spsi[(nbase + m) * dim], dim, dim, 1); spsi_func(basis + dim*(nbase + m), &spsi[(nbase + m) * dim], dim, 1); @@ -537,14 +508,6 @@ void DiagoDavid::cal_grad(const HPsiFunc& hpsi_func, &lagrange[m * (nbase + notconv)], pre_matrix_mm_m[m], pre_matrix_mv_m[m]); - if(this->use_paw) - { -#ifdef USE_PAW - GlobalC::paw_cell.paw_nl_psi(1,reinterpret_cast*> (basis + dim*(nbase + m)), - reinterpret_cast*>(&spsi[(nbase + m) * dim])); -#endif - } - else { // phm_in->sPsi(basis + dim*(nbase + m), &spsi[(nbase + m) * dim], dim, dim, 1); spsi_func(basis + dim*(nbase + m), &spsi[(nbase + m) * dim], dim, 1); diff --git a/source/module_hsolver/hsolver_lcaopw.cpp b/source/module_hsolver/hsolver_lcaopw.cpp index 260c94203c..1ae571b366 100644 --- a/source/module_hsolver/hsolver_lcaopw.cpp +++ b/source/module_hsolver/hsolver_lcaopw.cpp @@ -11,9 +11,6 @@ #include "module_parameter/parameter.h" #include "module_elecstate/elecstate_tools.h" -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#endif #ifdef __EXX #include "module_hamilt_pw/hamilt_pwdft/hamilt_lcaopw.h" @@ -22,180 +19,6 @@ namespace hsolver { -#ifdef USE_PAW -template -void HSolverLIP::paw_func_in_kloop(const int ik,const double tpiba) -{ - if (PARAM.inp.use_paw) - { - const int npw = this->wfc_basis->npwk[ik]; - ModuleBase::Vector3* _gk = new ModuleBase::Vector3[npw]; - for (int ig = 0; ig < npw; ig++) - { - _gk[ig] = this->wfc_basis->getgpluskcar(ik, ig); - } - - std::vector kpt(3, 0); - kpt[0] = this->wfc_basis->kvec_c[ik].x; - kpt[1] = this->wfc_basis->kvec_c[ik].y; - kpt[2] = this->wfc_basis->kvec_c[ik].z; - - double** kpg; - double** gcar; - kpg = new double*[npw]; - gcar = new double*[npw]; - for (int ipw = 0; ipw < npw; ipw++) - { - kpg[ipw] = new double[3]; - kpg[ipw][0] = _gk[ipw].x; - kpg[ipw][1] = _gk[ipw].y; - kpg[ipw][2] = _gk[ipw].z; - - gcar[ipw] = new double[3]; - gcar[ipw][0] = this->wfc_basis->getgcar(ik, ipw).x; - gcar[ipw][1] = this->wfc_basis->getgcar(ik, ipw).y; - gcar[ipw][2] = this->wfc_basis->getgcar(ik, ipw).z; - } - - GlobalC::paw_cell.set_paw_k(npw, - wfc_basis->npwk_max, - kpt.data(), - this->wfc_basis->get_ig2ix(ik).data(), - this->wfc_basis->get_ig2iy(ik).data(), - this->wfc_basis->get_ig2iz(ik).data(), - (const double**)kpg, - tpiba, - (const double**)gcar); - - std::vector().swap(kpt); - for (int ipw = 0; ipw < npw; ipw++) - { - delete[] kpg[ipw]; - delete[] gcar[ipw]; - } - delete[] kpg; - delete[] gcar; - - GlobalC::paw_cell.get_vkb(); - - GlobalC::paw_cell.set_currentk(ik); - } -} - -template -void HSolverLIP::paw_func_after_kloop(psi::Psi& psi, - elecstate::ElecState* pes, - const double tpiba, - const int nat) -{ - if (PARAM.inp.use_paw) - { - if (typeid(Real) != typeid(double)) - { - ModuleBase::WARNING_QUIT("HSolverLIP::solve", "PAW is only supported for double precision!"); - } - - GlobalC::paw_cell.reset_rhoij(); - for (int ik = 0; ik < this->wfc_basis->nks; ++ik) - { - const int npw = this->wfc_basis->npwk[ik]; - ModuleBase::Vector3* _gk = new ModuleBase::Vector3[npw]; - for (int ig = 0; ig < npw; ig++) - { - _gk[ig] = this->wfc_basis->getgpluskcar(ik, ig); - } - - std::vector kpt(3, 0); - kpt[0] = this->wfc_basis->kvec_c[ik].x; - kpt[1] = this->wfc_basis->kvec_c[ik].y; - kpt[2] = this->wfc_basis->kvec_c[ik].z; - - double** kpg; - double** gcar; - kpg = new double*[npw]; - gcar = new double*[npw]; - for (int ipw = 0; ipw < npw; ipw++) - { - kpg[ipw] = new double[3]; - kpg[ipw][0] = _gk[ipw].x; - kpg[ipw][1] = _gk[ipw].y; - kpg[ipw][2] = _gk[ipw].z; - - gcar[ipw] = new double[3]; - gcar[ipw][0] = this->wfc_basis->getgcar(ik, ipw).x; - gcar[ipw][1] = this->wfc_basis->getgcar(ik, ipw).y; - gcar[ipw][2] = this->wfc_basis->getgcar(ik, ipw).z; - } - - GlobalC::paw_cell.set_paw_k(npw, - wfc_basis->npwk_max, - kpt.data(), - this->wfc_basis->get_ig2ix(ik).data(), - this->wfc_basis->get_ig2iy(ik).data(), - this->wfc_basis->get_ig2iz(ik).data(), - (const double**)kpg, - tpiba, - (const double**)gcar); - - std::vector().swap(kpt); - for (int ipw = 0; ipw < npw; ipw++) - { - delete[] kpg[ipw]; - delete[] gcar[ipw]; - } - delete[] kpg; - delete[] gcar; - - GlobalC::paw_cell.get_vkb(); - - psi.fix_k(ik); - GlobalC::paw_cell.set_currentk(ik); - int nbands = psi.get_nbands(); - for (int ib = 0; ib < nbands; ib++) - { - GlobalC::paw_cell.accumulate_rhoij(reinterpret_cast*>(psi.get_pointer(ib)), - pes->wg(ik, ib)); - } - } - - std::vector> rhoijp; - std::vector> rhoijselect; - std::vector nrhoijsel; - -#ifdef __MPI - if (GlobalV::RANK_IN_POOL == 0) - { - GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - - for (int iat = 0; iat < nat; iat++) - { - GlobalC::paw_cell.set_rhoij(iat, - nrhoijsel[iat], - rhoijselect[iat].size(), - rhoijselect[iat].data(), - rhoijp[iat].data()); - } - } -#else - GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - - for (int iat = 0; iat < nat; iat++) - { - GlobalC::paw_cell.set_rhoij(iat, - nrhoijsel[iat], - rhoijselect[iat].size(), - rhoijselect[iat].data(), - rhoijp[iat].data()); - } - -#endif - double* nhatgr; - GlobalC::paw_cell.get_nhat(pes->charge->nhat, nhatgr); - } -} -#endif - - /* lcao_in_pw */ @@ -216,10 +39,6 @@ void HSolverLIP::solve(hamilt::Hamilt* pHamilt, // ESolver_KS_PW::p_hamilt /// update H(k) for each k point pHamilt->updateHk(ik); -#ifdef USE_PAW - this->paw_func_in_kloop(ik,tpiba); -#endif - psi.fix_k(ik); transform.fix_k(ik); @@ -294,10 +113,6 @@ void HSolverLIP::solve(hamilt::Hamilt* pHamilt, // ESolver_KS_PW::p_hamilt } reinterpret_cast*>(pes)->psiToRho(psi); -#ifdef USE_PAW - this->paw_func_after_kloop(psi, pes,tpiba,nat); -#endif - ModuleBase::timer::tick("HSolverLIP", "solve"); return; } diff --git a/source/module_hsolver/hsolver_lcaopw.h b/source/module_hsolver/hsolver_lcaopw.h index a4192b8f33..4b29901ad9 100644 --- a/source/module_hsolver/hsolver_lcaopw.h +++ b/source/module_hsolver/hsolver_lcaopw.h @@ -37,16 +37,6 @@ class HSolverLIP private: ModulePW::PW_Basis_K* wfc_basis; - -#ifdef USE_PAW - void paw_func_in_kloop(const int ik, - const double tpiba); - - void paw_func_after_kloop(psi::Psi& psi, - elecstate::ElecState* pes, - const double tpiba, - const int nat); -#endif }; } // namespace hsolver diff --git a/source/module_hsolver/hsolver_pw.cpp b/source/module_hsolver/hsolver_pw.cpp index a8b9c02eec..5411b98906 100644 --- a/source/module_hsolver/hsolver_pw.cpp +++ b/source/module_hsolver/hsolver_pw.cpp @@ -19,198 +19,9 @@ #include #include -#ifdef USE_PAW -#include "module_cell/module_paw/paw_cell.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -// #include "module_base/parallel_global.h" // for MPI -// #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" -#endif namespace hsolver { -#ifdef USE_PAW -template -void HSolverPW::paw_func_in_kloop(const int ik, const double tpiba) -{ - if (this->use_paw) - { - const int npw = this->wfc_basis->npwk[ik]; - ModuleBase::Vector3* _gk = new ModuleBase::Vector3[npw]; - for (int ig = 0; ig < npw; ig++) - { - _gk[ig] = this->wfc_basis->getgpluskcar(ik, ig); - } - - std::vector kpt(3, 0); - kpt[0] = this->wfc_basis->kvec_c[ik].x; - kpt[1] = this->wfc_basis->kvec_c[ik].y; - kpt[2] = this->wfc_basis->kvec_c[ik].z; - - double** kpg; - double** gcar; - kpg = new double*[npw]; - gcar = new double*[npw]; - for (int ipw = 0; ipw < npw; ipw++) - { - kpg[ipw] = new double[3]; - kpg[ipw][0] = _gk[ipw].x; - kpg[ipw][1] = _gk[ipw].y; - kpg[ipw][2] = _gk[ipw].z; - - gcar[ipw] = new double[3]; - gcar[ipw][0] = this->wfc_basis->getgcar(ik, ipw).x; - gcar[ipw][1] = this->wfc_basis->getgcar(ik, ipw).y; - gcar[ipw][2] = this->wfc_basis->getgcar(ik, ipw).z; - } - - GlobalC::paw_cell.set_paw_k(npw, - wfc_basis->npwk_max, - kpt.data(), - this->wfc_basis->get_ig2ix(ik).data(), - this->wfc_basis->get_ig2iy(ik).data(), - this->wfc_basis->get_ig2iz(ik).data(), - (const double**)kpg, - tpiba, - (const double**)gcar); - - std::vector().swap(kpt); - for (int ipw = 0; ipw < npw; ipw++) - { - delete[] kpg[ipw]; - delete[] gcar[ipw]; - } - delete[] kpg; - delete[] gcar; - - GlobalC::paw_cell.get_vkb(); - - GlobalC::paw_cell.set_currentk(ik); - } -} - -template -void HSolverPW::call_paw_cell_set_currentk(const int ik) -{ - if (this->use_paw) - { - GlobalC::paw_cell.set_currentk(ik); - } -} - -template -void HSolverPW::paw_func_after_kloop(psi::Psi& psi, - elecstate::ElecState* pes, - const double tpiba, - const int nat) -{ - if (this->use_paw) - { - if (typeid(Real) != typeid(double)) - { - ModuleBase::WARNING_QUIT("HSolverPW::solve", "PAW is only supported for double precision!"); - } - - GlobalC::paw_cell.reset_rhoij(); - for (int ik = 0; ik < this->wfc_basis->nks; ++ik) - { - const int npw = this->wfc_basis->npwk[ik]; - ModuleBase::Vector3* _gk = new ModuleBase::Vector3[npw]; - for (int ig = 0; ig < npw; ig++) - { - _gk[ig] = this->wfc_basis->getgpluskcar(ik, ig); - } - - std::vector kpt(3, 0); - kpt[0] = this->wfc_basis->kvec_c[ik].x; - kpt[1] = this->wfc_basis->kvec_c[ik].y; - kpt[2] = this->wfc_basis->kvec_c[ik].z; - - double** kpg; - double** gcar; - kpg = new double*[npw]; - gcar = new double*[npw]; - for (int ipw = 0; ipw < npw; ipw++) - { - kpg[ipw] = new double[3]; - kpg[ipw][0] = _gk[ipw].x; - kpg[ipw][1] = _gk[ipw].y; - kpg[ipw][2] = _gk[ipw].z; - - gcar[ipw] = new double[3]; - gcar[ipw][0] = this->wfc_basis->getgcar(ik, ipw).x; - gcar[ipw][1] = this->wfc_basis->getgcar(ik, ipw).y; - gcar[ipw][2] = this->wfc_basis->getgcar(ik, ipw).z; - } - - GlobalC::paw_cell.set_paw_k(npw, - wfc_basis->npwk_max, - kpt.data(), - this->wfc_basis->get_ig2ix(ik).data(), - this->wfc_basis->get_ig2iy(ik).data(), - this->wfc_basis->get_ig2iz(ik).data(), - (const double**)kpg, - tpiba, - (const double**)gcar); - - std::vector().swap(kpt); - for (int ipw = 0; ipw < npw; ipw++) - { - delete[] kpg[ipw]; - delete[] gcar[ipw]; - } - delete[] kpg; - delete[] gcar; - - GlobalC::paw_cell.get_vkb(); - - psi.fix_k(ik); - GlobalC::paw_cell.set_currentk(ik); - int nbands = psi.get_nbands(); - for (int ib = 0; ib < nbands; ib++) - { - GlobalC::paw_cell.accumulate_rhoij(reinterpret_cast*>(psi.get_pointer(ib)), - pes->wg(ik, ib)); - } - } - - std::vector> rhoijp; - std::vector> rhoijselect; - std::vector nrhoijsel; - -#ifdef __MPI - if (this->rank_in_pool == 0) - { - GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - - for (int iat = 0; iat < nat; iat++) - { - GlobalC::paw_cell.set_rhoij(iat, - nrhoijsel[iat], - rhoijselect[iat].size(), - rhoijselect[iat].data(), - rhoijp[iat].data()); - } - } -#else - GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - - for (int iat = 0; iat < nat; iat++) - { - GlobalC::paw_cell.set_rhoij(iat, - nrhoijsel[iat], - rhoijselect[iat].size(), - rhoijselect[iat].data(), - rhoijp[iat].data()); - } - -#endif - double* nhatgr; - GlobalC::paw_cell.get_nhat(pes->charge->nhat, nhatgr); - } -} - -#endif - template void HSolverPW::cal_smooth_ethr(const double& wk, const double* wg, @@ -288,10 +99,6 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, /// update H(k) for each k point pHamilt->updateHk(ik); -#ifdef USE_PAW - this->paw_func_in_kloop(ik, tpiba); -#endif - /// update psi pointer for each k point psi.fix_k(ik); @@ -307,10 +114,6 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, ethr_band); } -#ifdef USE_PAW - this->call_paw_cell_set_currentk(ik); -#endif - /// solve eigenvector and eigenvalue for H(k) this->hamiltSolvePsiK(pHamilt, psi, @@ -359,10 +162,6 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, { reinterpret_cast*>(pes)->psiToRho(psi); -#ifdef USE_PAW - this->paw_func_after_kloop(psi, pes, tpiba, nat); -#endif - ModuleBase::timer::tick("HSolverPW", "solve"); return; } diff --git a/source/module_hsolver/hsolver_pw.h b/source/module_hsolver/hsolver_pw.h index 5f44bc10a4..606afb5ad0 100644 --- a/source/module_hsolver/hsolver_pw.h +++ b/source/module_hsolver/hsolver_pw.h @@ -89,15 +89,6 @@ class HSolverPW private: /// @brief calculate the threshold for iterative-diagonalization for each band void cal_smooth_ethr(const double& wk, const double* wg, const double& ethr, std::vector& ethrs); - -#ifdef USE_PAW - void paw_func_in_kloop(const int ik, - const double tpiba); - - void call_paw_cell_set_currentk(const int ik); - - void paw_func_after_kloop(psi::Psi& psi, elecstate::ElecState* pes,const double tpiba,const int nat); -#endif }; } // namespace hsolver diff --git a/source/module_hsolver/test/CMakeLists.txt b/source/module_hsolver/test/CMakeLists.txt index f77241bbb2..b18b8222da 100644 --- a/source/module_hsolver/test/CMakeLists.txt +++ b/source/module_hsolver/test/CMakeLists.txt @@ -1,6 +1,5 @@ remove_definitions(-D__CUDA) remove_definitions(-D__ROCM) -remove_definitions(-DUSE_PAW) remove_definitions(-D__EXX) if (ENABLE_MPI) diff --git a/source/module_io/json_output/test/CMakeLists.txt b/source/module_io/json_output/test/CMakeLists.txt index 0ad65c3404..50dfc411ba 100644 --- a/source/module_io/json_output/test/CMakeLists.txt +++ b/source/module_io/json_output/test/CMakeLists.txt @@ -2,7 +2,6 @@ remove_definitions(-D__DEEPKS) remove_definitions(-D__CUDA) remove_definitions(-D__ROCM) remove_definitions(-D__EXX) -remove_definitions(-DUSE_PAW) AddTest( TARGET io_json_output_json diff --git a/source/module_io/read_input_item_elec_stru.cpp b/source/module_io/read_input_item_elec_stru.cpp index d2850eddc4..b57a9c7ff6 100644 --- a/source/module_io/read_input_item_elec_stru.cpp +++ b/source/module_io/read_input_item_elec_stru.cpp @@ -185,28 +185,6 @@ void ReadInput::item_elec_stru() }; this->add_item(item); } - { - Input_Item item("use_paw"); - item.annotation = "whether to use PAW in pw calculation"; - read_sync_bool(input.use_paw); - item.check_value = [](const Input_Item& item, const Parameter& para) { - if (para.input.use_paw) - { -#ifndef USE_PAW - ModuleBase::WARNING_QUIT("ReadInput", "to use PAW, compile with USE_PAW"); -#endif - if (para.input.basis_type != "pw") - { - ModuleBase::WARNING_QUIT("ReadInput", "PAW is for pw basis only"); - } - if (para.input.dft_functional == "default") - { - ModuleBase::WARNING_QUIT("ReadInput", "dft_functional must be set when use_paw is true"); - } - } - }; - this->add_item(item); - } { Input_Item item("nbands"); item.annotation = "number of bands"; diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt index 37186a9615..3657625f30 100644 --- a/source/module_io/test/CMakeLists.txt +++ b/source/module_io/test/CMakeLists.txt @@ -2,7 +2,6 @@ remove_definitions(-D__DEEPKS) remove_definitions(-D__CUDA) remove_definitions(-D__ROCM) remove_definitions(-D__EXX) -remove_definitions(-DUSE_PAW) install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) install(FILES INPUTs DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/source/module_io/test_serial/read_input_item_test.cpp b/source/module_io/test_serial/read_input_item_test.cpp index 14a274c87b..910142391c 100644 --- a/source/module_io/test_serial/read_input_item_test.cpp +++ b/source/module_io/test_serial/read_input_item_test.cpp @@ -832,21 +832,6 @@ TEST_F(InputTest, Item_test) output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output, testing::HasSubstr("NOTICE")); } - { // use_paw - auto it = find_label("use_paw", readinput.input_lists); - param.input.use_paw = true; - param.input.basis_type = "lcao"; - testing::internal::CaptureStdout(); - EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(1), ""); - output = testing::internal::GetCapturedStdout(); - EXPECT_THAT(output, testing::HasSubstr("NOTICE")); - param.input.use_paw = true; - param.input.dft_functional = "default"; - testing::internal::CaptureStdout(); - EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(1), ""); - output = testing::internal::GetCapturedStdout(); - EXPECT_THAT(output, testing::HasSubstr("NOTICE")); - } { // method_sto auto it = find_label("method_sto", readinput.input_lists); param.input.method_sto = 0; diff --git a/source/module_lr/hsolver_lrtd.hpp b/source/module_lr/hsolver_lrtd.hpp index 79e600063f..4fc4ec698b 100644 --- a/source/module_lr/hsolver_lrtd.hpp +++ b/source/module_lr/hsolver_lrtd.hpp @@ -86,7 +86,7 @@ namespace LR nband, dim, PARAM.inp.pw_diag_ndim, - PARAM.inp.use_paw, + false, comm_info); std::vector ethr_band(nband, diag_ethr); hsolver::DiagoIterAssist::avg_iter += static_cast(david.diag(hpsi_func, spsi_func, diff --git a/source/module_md/test/CMakeLists.txt b/source/module_md/test/CMakeLists.txt index 861b6fcbc2..47d68d217b 100644 --- a/source/module_md/test/CMakeLists.txt +++ b/source/module_md/test/CMakeLists.txt @@ -1,6 +1,5 @@ remove_definitions(-D__MPI -D__LCAO ) add_definitions(-D__NORMAL) -remove_definitions(-DUSE_PAW) list(APPEND depend_files ../md_func.cpp diff --git a/source/module_parameter/input_parameter.h b/source/module_parameter/input_parameter.h index 3ab9c6e1b2..4a72878487 100644 --- a/source/module_parameter/input_parameter.h +++ b/source/module_parameter/input_parameter.h @@ -72,7 +72,6 @@ struct Input_para // ============== #Parameters (2.Electronic structure) =========================== std::string ks_solver = "default"; ///< xiaohui add 2013-09-01 std::string basis_type = "pw"; ///< xiaohui add 2013-09-01, for structural adjustment - bool use_paw = false; ///< whether to use PAW in pw calculation int nbands = 0; ///< number of bands double nelec = 0.0; ///< total number of electrons double nelec_delta = 0.0; ///< change in the number of total electrons diff --git a/source/module_psi/psi_initializer_atomic.cpp b/source/module_psi/psi_initializer_atomic.cpp index d4914a8a73..224836806b 100644 --- a/source/module_psi/psi_initializer_atomic.cpp +++ b/source/module_psi/psi_initializer_atomic.cpp @@ -79,10 +79,6 @@ void psi_initializer_atomic::initialize(const Structure_Factor* sf, / template void psi_initializer_atomic::tabulate() { - if (PARAM.inp.use_paw) - { - return; - } ModuleBase::timer::tick("psi_init_atomic", "tabulate"); GlobalV::ofs_running << "\n Make real space PAO into reciprocal space." << std::endl;