diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 16380bbe98..0af75e5479 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -368,7 +368,6 @@ OBJS_MD=fire.o\ OBJS_NEIGHBOR=sltk_atom.o\ sltk_atom_arrange.o\ - sltk_atom_input.o\ sltk_grid.o\ sltk_grid_driver.o\ diff --git a/source/module_cell/module_neighbor/CMakeLists.txt b/source/module_cell/module_neighbor/CMakeLists.txt index dfa2463d67..9b5fea4d14 100644 --- a/source/module_cell/module_neighbor/CMakeLists.txt +++ b/source/module_cell/module_neighbor/CMakeLists.txt @@ -3,7 +3,6 @@ add_library( OBJECT sltk_atom.cpp sltk_atom_arrange.cpp - sltk_atom_input.cpp sltk_grid.cpp sltk_grid_driver.cpp ) diff --git a/source/module_cell/module_neighbor/sltk_atom.cpp b/source/module_cell/module_neighbor/sltk_atom.cpp index 843271cdf1..bd62fe52ca 100644 --- a/source/module_cell/module_neighbor/sltk_atom.cpp +++ b/source/module_cell/module_neighbor/sltk_atom.cpp @@ -4,9 +4,9 @@ /*** Constructors and destructor ***/ FAtom::FAtom() { - d_x = 0.0; - d_y = 0.0; - d_z = 0.0; - type = 0; + x = 0.0; + y = 0.0; + z = 0.0; + type = 0; natom = 0; } diff --git a/source/module_cell/module_neighbor/sltk_atom.h b/source/module_cell/module_neighbor/sltk_atom.h index 89789534d1..76b4a8c314 100644 --- a/source/module_cell/module_neighbor/sltk_atom.h +++ b/source/module_cell/module_neighbor/sltk_atom.h @@ -10,11 +10,10 @@ // the type and the index, class FAtom { -private: - double d_x; - double d_y; - double d_z; - std::vector adjacent; +public: + double x; + double y; + double z; int type; int natom; @@ -22,19 +21,15 @@ class FAtom int cell_x; int cell_y; int cell_z; -public: -//========================================================== -// Default Constructor and deconstructor -//========================================================== FAtom(); FAtom(const double& x_in, const double& y_in, const double& z_in, const int& type_in, const int& natom_in, const int& cell_x_in, const int& cell_y_in, const int& cell_z_in) { - d_x = x_in; - d_y = y_in; - d_z = z_in; + x = x_in; + y = y_in; + z = z_in; type = type_in; natom = natom_in; cell_x = cell_x_in; @@ -43,27 +38,7 @@ class FAtom } ~FAtom() { - adjacent.clear(); - } - - void addAdjacent(FAtom& atom_in) - { - adjacent.push_back( &atom_in); } - const std::vector& getAdjacent() const { return adjacent; } - void clearAdjacent() { adjacent.clear(); } -//========================================================== -// MEMBER FUNCTION : -// EXPLAIN : get value -//========================================================== - const double& x() const { return d_x; } - const double& y() const { return d_y; } - const double& z() const { return d_z; } - const int& getType() const { return type;} - const int& getNatom() const { return natom;} - const int& getCellX() const { return cell_x; } - const int& getCellY() const { return cell_y; } - const int& getCellZ() const { return cell_z; } }; #endif diff --git a/source/module_cell/module_neighbor/sltk_atom_arrange.cpp b/source/module_cell/module_neighbor/sltk_atom_arrange.cpp index d4d020c5ff..548389f55f 100644 --- a/source/module_cell/module_neighbor/sltk_atom_arrange.cpp +++ b/source/module_cell/module_neighbor/sltk_atom_arrange.cpp @@ -1,11 +1,11 @@ #include "sltk_atom_arrange.h" -#include "sltk_atom_input.h" + +#include "module_base/timer.h" #include "module_parameter/parameter.h" #include "sltk_grid.h" #include "sltk_grid_driver.h" -#include "module_base/timer.h" -// update the followig class in near future +// update the followig class in near future #include "module_cell/unitcell.h" atom_arrange::atom_arrange() @@ -16,126 +16,92 @@ atom_arrange::~atom_arrange() { } -double atom_arrange::set_sr_NL( - std::ofstream &ofs_in, - const std::string &output_level, - const double &rcutmax_Phi, - const double &rcutmax_Beta, - const bool gamma_only_local) +double atom_arrange::set_sr_NL(std::ofstream& ofs_in, + const std::string& output_level, + const double& rcutmax_Phi, + const double& rcutmax_Beta, + const bool gamma_only_local) { - ModuleBase::TITLE("atom_arrange","set_sr_NL"); - - if(output_level != "m") //xiaohui add 'output_level', 2015-09-16 - { - ofs_in << "\n\n\n\n"; - ofs_in << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; - ofs_in << " | |" << std::endl; - ofs_in << " | Search adjacent atoms: |" << std::endl; - ofs_in << " | Set the adjacent atoms for each atom and set the periodic boundary |" << std::endl; - ofs_in << " | condition for the atoms on real space FFT grid. For k-dependent |" << std::endl; - ofs_in << " | algorithm, we also need to set the sparse H and S matrix element |" << std::endl; - ofs_in << " | for each atom. |" << std::endl; - ofs_in << " | |" << std::endl; - ofs_in << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl; - ofs_in << "\n\n\n\n"; - } + ModuleBase::TITLE("atom_arrange", "set_sr_NL"); + // check in use_overlap_matrix, + double sr = 0.0; + if (gamma_only_local) + { + sr = 2 * rcutmax_Phi + 0.001; + } + else + { + sr = 2 * (rcutmax_Phi + rcutmax_Beta) + 0.001; // 0.001 is added to make safe. + // sr = 2 * longest_orb_rcut + 0.001; + } - - //xiaohui add 'output_level' line, 2015-09-16 - if(output_level != "m") { ofs_in << "\n SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS" << std::endl; -} - if(output_level != "m") { ofs_in << std::setprecision(3); -} - if(output_level != "m") { ModuleBase::GlobalFunc::OUT(ofs_in,"longest orb rcut (Bohr)",rcutmax_Phi); + if (output_level != "m") // xiaohui add 'output_level', 2015-09-16 + { + ofs_in << "\n\n\n\n"; + ofs_in << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; + ofs_in << " | |" << std::endl; + ofs_in << " | Search adjacent atoms: |" << std::endl; + ofs_in << " | Set the adjacent atoms for each atom and set the periodic boundary |" << std::endl; + ofs_in << " | condition for the atoms on real space FFT grid. For k-dependent |" << std::endl; + ofs_in << " | algorithm, we also need to set the sparse H and S matrix element |" << std::endl; + ofs_in << " | for each atom. |" << std::endl; + ofs_in << " | |" << std::endl; + ofs_in << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl; + ofs_in << "\n\n\n\n"; + + ofs_in << "\n SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS" << std::endl; + ofs_in << std::setprecision(3); + ModuleBase::GlobalFunc::OUT(ofs_in, "longest orb rcut (Bohr)", rcutmax_Phi); + ModuleBase::GlobalFunc::OUT(ofs_in, "longest nonlocal projector rcut (Bohr)", rcutmax_Beta); + ModuleBase::GlobalFunc::OUT(ofs_in, "search radius (Bohr)", sr); + } + return sr; } -// std::cout << " LONGEST NL PROJ RCUT : " << longest_nl_proj_rcut << std::endl; - if(output_level != "m") { ModuleBase::GlobalFunc::OUT(ofs_in,"longest nonlocal projector rcut (Bohr)", rcutmax_Beta); -} +void atom_arrange::search(const bool pbc_flag, + std::ofstream& ofs_in, + Grid_Driver& grid_d, + const UnitCell& ucell, + const double& search_radius_bohr, + const int& test_atom_in, + const bool test_only) +{ + ModuleBase::TITLE("atom_arrange", "search"); + ModuleBase::timer::tick("atom_arrange", "search"); - // check in use_overlap_matrix, - double sr = 0.0; - if(gamma_only_local) - { - sr = 2 * rcutmax_Phi + 0.01; - } - else - { - sr = 2 * (rcutmax_Phi +rcutmax_Beta) + 0.01; // 0.01 is added to make safe. - //sr = 2 * longest_orb_rcut + 0.01; - } + if (search_radius_bohr < 0.0) + { + ModuleBase::WARNING_QUIT("atom_arrange::search", " search_radius_bohr < 0,forbidden"); + } - return sr; -} + ModuleBase::GlobalFunc::OUT(ofs_in, "searching radius is (Bohr))", search_radius_bohr); + ModuleBase::GlobalFunc::OUT(ofs_in, "searching radius unit is (Bohr))", ucell.lat0); -void atom_arrange::search( - const bool pbc_flag, - std::ofstream &ofs_in, - Grid_Driver &grid_d, - const UnitCell &ucell, - const double &search_radius_bohr, - const int &test_atom_in, - const bool test_only) -{ - ModuleBase::TITLE("atom_arrange", "search"); - ModuleBase::timer::tick("atom_arrange","search"); -/* std::cout << "pbc_flag = " << pbc_flag << std::endl; - std::cout << "search_radius_bohr = " << search_radius_bohr << std::endl; - std::cout << "test_atom_in = " << test_atom_in << std::endl; - std::cout << "test_only = " << test_only << std::endl; - */ - assert( search_radius_bohr > 0.0 ); - -// OUT(ofs_in,"Atom coordinates reading from",PARAM.inp.stru_file); -// OUT(ofs_in,"The coordinate type",ucell.Coordinate); -// OUT(ofs_in,"Use cartesian(unit:lat0) coordinate","TRUE"); -// if(PARAM.inp.out_level != "m") OUT(ofs_in,"searching radius is (Bohr))", search_radius_bohr); -// if(PARAM.inp.out_level != "m") OUT(ofs_in,"searching radius unit is (Bohr))",ucell.lat0); - - ModuleBase::GlobalFunc::OUT(ofs_in,"searching radius is (Bohr))", search_radius_bohr); - ModuleBase::GlobalFunc::OUT(ofs_in,"searching radius unit is (Bohr))",ucell.lat0); - - assert(ucell.nat > 0); - //============================= - // Initial Atom information - //============================= - - const double radius_lat0unit = search_radius_bohr / ucell.lat0; - ModuleBase::timer::tick("atom_arrange", "Atom_input"); - - Atom_input at( - ofs_in, - ucell, - ucell.nat, - ucell.ntype, - pbc_flag, - radius_lat0unit, - test_atom_in); - ModuleBase::timer::tick("atom_arrange", "Atom_input"); - - //=========================================== - // Print important information in Atom_input - //=========================================== -// at.print(std::cout); -// at.print_xyz_format("1.xyz"); - //========================================= - // Construct Grid , Cells , Adjacent atoms - //========================================= - - ModuleBase::timer::tick("atom_arrange", "grid_d.init"); - - grid_d.init(ofs_in, ucell, at); - ModuleBase::timer::tick("atom_arrange", "grid_d.init"); + assert(ucell.nat > 0); + + /* + 2024-12-04 Zhang Haochong + The neighboring atom search module has been completely rewritten. + The new algorithm places atoms into boxes with an edge length of twice the atomic radius. The neighboring + atom list stores the data using the atom's type and its index within that type. + By setting pbc_flag = false, periodic boundary conditions can be forcibly disabled. In this case, the search + process will not expand the supercell, and the neighboring atoms will only consider those within the original unit cell. + */ + const double radius_lat0unit = search_radius_bohr / ucell.lat0; + // Atom_input at(ofs_in, ucell, pbc_flag, radius_lat0unit, test_atom_in); + + grid_d.init(ofs_in, ucell, radius_lat0unit, pbc_flag); + + // The screen output is very time-consuming. To avoid interfering with the timing, we will insert logging here earlier. ModuleBase::timer::tick("atom_arrange", "search"); - // test the adjacent atoms and the box. - if(test_only) - { - std::cout << "radius_lat0unit = " << radius_lat0unit << std::endl; - std::cout << "search_radius_bohr = " << search_radius_bohr << std::endl; + if (test_only) + { + std::cout << "radius_lat0unit = " << radius_lat0unit << std::endl; + std::cout << "search_radius_bohr = " << search_radius_bohr << std::endl; - ofs_in << " " << std::setw(5) << "Type" << std::setw(5) << "Atom" << std::setw(8) << "AdjNum" << std::endl; + ofs_in << " " << std::setw(5) << "Type" << std::setw(5) << "Atom" << std::setw(8) << "AdjNum" << std::endl; std::cout << std::setw(8) << "Labels" << std::setw(15) << "tau.x" << std::setw(15) << "tau.y" << std::setw(15) << "tau.z" << std::setw(8) << "box.x" << std::setw(8) << "box.y" << std::setw(8) << "box.z" << std::endl; @@ -147,7 +113,9 @@ void atom_arrange::search( ofs_in << " " << std::setw(5) << it << std::setw(5) << ia << std::setw(8) << grid_d.getAdjacentNum() + 1 << std::endl; - + std::cout << " adjacent atoms of " << ucell.atoms[it].label + std::to_string(ia + 1) << ":" << std::endl; + std::cout << "getAdjacentNum: " << grid_d.getAdjacentNum() + 1 << std::endl; + /* for (int ad = 0; ad < grid_d.getAdjacentNum() + 1; ad++) { ModuleBase::Vector3 tau = grid_d.getAdjacentTau(ad); @@ -155,7 +123,7 @@ void atom_arrange::search( std::cout << std::setw(8) << ucell.atoms[it].label + std::to_string(ia + 1) << std::setw(15) << tau.x << " " << std::setw(15) << tau.y << " " << std::setw(15) << tau.z << " " << std::setw(8) << box.x << std::setw(8) << box.y << std::setw(8) << box.z << std::endl; - } + }*/ } } ofs_in << "search neighboring atoms done." << std::endl; @@ -163,29 +131,3 @@ void atom_arrange::search( return; } - - -//2015-05-07 -void atom_arrange::delete_vector( - std::ofstream &ofs_in, - const bool pbc_flag, // GlobalV::SEARCH_PBC - Grid_Driver &grid_d, - const UnitCell &ucell, - const double &search_radius_bohr, - const int &test_atom_in) -{ - const double radius_lat0unit2 = search_radius_bohr / ucell.lat0; - - Atom_input at2( - ofs_in, - ucell, - ucell.nat, - ucell.ntype, - pbc_flag, - radius_lat0unit2, - test_atom_in); - - grid_d.delete_vector(at2.getGrid_layerX_minus(),at2.getGrid_layerY_minus(),at2.getGrid_layerZ_minus()); - - grid_d.delete_Cell(); -} diff --git a/source/module_cell/module_neighbor/sltk_atom_arrange.h b/source/module_cell/module_neighbor/sltk_atom_arrange.h index 14a2771487..5dd1c94f98 100644 --- a/source/module_cell/module_neighbor/sltk_atom_arrange.h +++ b/source/module_cell/module_neighbor/sltk_atom_arrange.h @@ -3,7 +3,6 @@ #include "sltk_grid.h" #include "sltk_grid_driver.h" -#include "sltk_atom_input.h" class atom_arrange @@ -29,18 +28,6 @@ class atom_arrange const double& rcutmax_Phi, const double& rcutmax_Beta, const bool gamma_only_local); - - //2015-05-07 - static void delete_vector( - std::ofstream &ofs_in, - const bool pbc_flag, - Grid_Driver &grid_d, - const UnitCell &ucell, - const double &search_radius_bohr, - const int &test_atom_in); - -private: - }; #endif diff --git a/source/module_cell/module_neighbor/sltk_atom_input.cpp b/source/module_cell/module_neighbor/sltk_atom_input.cpp deleted file mode 100644 index 2436146932..0000000000 --- a/source/module_cell/module_neighbor/sltk_atom_input.cpp +++ /dev/null @@ -1,326 +0,0 @@ -#include "sltk_atom_input.h" - -#include "module_base/memory.h" -#include "module_parameter/parameter.h" -#include "sltk_grid.h" - -//========================================================== -// define constructor and deconstructor -//========================================================== -Atom_input::Atom_input(std::ofstream& ofs_in, - const UnitCell& ucell, - const int amount, - const int ntype, - const bool boundary_in, - const double radius_in, - const int& test_atom_in) - : periodic_boundary(boundary_in), radius(radius_in), expand_flag(false), glayerX(1), glayerX_minus(0), glayerY(1), - glayerY_minus(0), glayerZ(1), glayerZ_minus(0), test_atom_input(test_atom_in) -{ - ModuleBase::TITLE("Atom_input", "Atom_input"); - - if (test_atom_input) - { - ModuleBase::GlobalFunc::OUT(ofs_in, "ntype", ntype); - ModuleBase::GlobalFunc::OUT(ofs_in, "Amount(atom number)", amount); - ModuleBase::GlobalFunc::OUT(ofs_in, "Periodic_boundary", periodic_boundary); - ModuleBase::GlobalFunc::OUT(ofs_in, "Searching radius(lat0)", radius); - } - - if (radius < 0.0) - { - ModuleBase::WARNING_QUIT("atom_arrange::init", " search radius < 0,forbidden"); - } - // random selection, in order to estimate again. - this->x_min = ucell.atoms[0].tau[0].x; - this->y_min = ucell.atoms[0].tau[0].y; - this->z_min = ucell.atoms[0].tau[0].z; - this->x_max = ucell.atoms[0].tau[0].x; - this->y_max = ucell.atoms[0].tau[0].y; - this->z_max = ucell.atoms[0].tau[0].z; - - // calculate min & max value - for (int i = 0; i < ntype; i++) - { - for (int j = 0; j < ucell.atoms[i].na; j++) - { - x_min = std::min(x_min, ucell.atoms[i].tau[j].x); - x_max = std::max(x_max, ucell.atoms[i].tau[j].x); - y_min = std::min(y_min, ucell.atoms[i].tau[j].y); - y_max = std::max(y_max, ucell.atoms[i].tau[j].y); - z_min = std::min(z_min, ucell.atoms[i].tau[j].z); - z_max = std::max(z_max, ucell.atoms[i].tau[j].z); - } - } - - if (test_atom_input) - { - ModuleBase::GlobalFunc::OUT(ofs_in, "Find the coordinate range of the input atom(unit:lat0)."); - ModuleBase::GlobalFunc::OUT(ofs_in, "min_tau", x_min, y_min, z_min); - ModuleBase::GlobalFunc::OUT(ofs_in, "max_tau", x_max, y_max, z_max); - } - - //---------------------------------------------------------- - // CALL MEMBER FUNCTION : - // NAME : Check_Expand_Condition(check if swe need to - // expand grid,and generate 6 MEMBER VARIABLE(number of - // layers for 6 dimension) - // initial value for "glayerX,Y,Z" : 1 - // (if > 2 ,expand flag = 1) - // initial value for "glayerX,Y,Z_minus" : 0 - // ( if > 1 ,expand flag = 1) - //---------------------------------------------------------- - - this->Check_Expand_Condition(ucell); - - if (test_atom_input) - { - ModuleBase::GlobalFunc::OUT(ofs_in, "glayer+", glayerX, glayerY, glayerZ); - ModuleBase::GlobalFunc::OUT(ofs_in, "glayer-", glayerX_minus, glayerY_minus, glayerZ_minus); - ModuleBase::GlobalFunc::OUT(ofs_in, "expand_flag", expand_flag); - } - - //---------------------------------------------------------- - // CALL MEMBER FUNCTION : - // NAME : calculate_cells - // Calculate how many cells we need in each direction. - //---------------------------------------------------------- - this->calculate_cells(); - if (test_atom_input) - { - ModuleBase::GlobalFunc::OUT(ofs_in, "CellDim", cell_nx, cell_ny, cell_nz); - } - return; -} - -Atom_input::~Atom_input() -{ -} - -//============================================ -// !!!! May still have bug, be very careful!! -// should use the same algorithm to generate -// dxe, dye, dze in grid_meshcell.cpp. -//============================================ -void Atom_input::Check_Expand_Condition(const UnitCell& ucell) -{ - // ModuleBase::TITLE(GlobalV::ofs_running, "Atom_input", "Check_Expand_Condition"); - - if (!periodic_boundary) - { - return; - } - - /*2016-07-19, LiuXh - // the unit of extent_1DX,Y,Z is lat0. - // means still how far can be included now. - double extent_1DX = glayerX * clength0 - dmaxX; - while (radius > extent_1DX) - { - glayerX++; - extent_1DX = glayerX * clength0 - dmaxX; - } - double extent_1DY = glayerY * clength1 - dmaxY; - while (radius > extent_1DY) - { - glayerY++; - extent_1DY = glayerY * clength1 - dmaxY; - } - double extent_1DZ = glayerZ * clength2 - dmaxZ; - while (radius > extent_1DZ) - { - glayerZ++; - extent_1DZ = glayerZ * clength2 - dmaxZ; - } - - // in case the cell is not retangle. - // mohan added 2009-10-23 - // if this is not added, it's a serious bug. - glayerX++; - glayerY++; - glayerZ++; - if(test_atom_input) - { - GlobalV::ofs_running << " Extend distance from the (maxX,maxY,maxZ) direct position in this unitcell: " << - std::endl; - } - - if(test_atom_input)OUT(GlobalV::ofs_running,"ExtentDim+",extent_1DX,extent_1DY,extent_1DZ); - - double extent_1DX_minus = glayerX_minus * clength0 + dminX; - while (radius > extent_1DX_minus) - { - glayerX_minus++; - extent_1DX_minus = glayerX_minus * clength0 + dminX; - } - double extent_1DY_minus = glayerY_minus * clength1 + dminY; - while (radius > extent_1DY_minus) - { - glayerY_minus++; - extent_1DY_minus = glayerY_minus * clength1 + dminY; - } - double extent_1DZ_minus = glayerZ_minus * clength2 + dminZ; - while (radius > extent_1DZ_minus) - { - glayerZ_minus++; - extent_1DZ_minus = glayerZ_minus * clength2 + dminZ; - } - - // in case the cell is not retangle. - // mohan added 2009-10-23 - // if this is not added, it's a serious bug. - glayerX_minus++; - glayerY_minus++; - glayerZ_minus++; - - //glayerX_minus++; - //glayerY_minus++; - //glayerZ_minus++; - 2016-07-19, LiuXh*/ - // Begin, 2016-07-19, LiuXh - double a23_1 = ucell.latvec.e22 * ucell.latvec.e33 - ucell.latvec.e23 * ucell.latvec.e32; - double a23_2 = ucell.latvec.e21 * ucell.latvec.e33 - ucell.latvec.e23 * ucell.latvec.e31; - double a23_3 = ucell.latvec.e21 * ucell.latvec.e32 - ucell.latvec.e22 * ucell.latvec.e31; - double a23_norm = sqrt(a23_1 * a23_1 + a23_2 * a23_2 + a23_3 * a23_3); - double extend_v = a23_norm * radius; - double extend_d1 = extend_v / ucell.omega * ucell.lat0 * ucell.lat0 * ucell.lat0; - int extend_d11 = static_cast(extend_d1); - // 2016-09-05, LiuXh - if (extend_d1 - extend_d11 > 0.0) - { - extend_d11 += 1; - } - - double a31_1 = ucell.latvec.e32 * ucell.latvec.e13 - ucell.latvec.e33 * ucell.latvec.e12; - double a31_2 = ucell.latvec.e31 * ucell.latvec.e13 - ucell.latvec.e33 * ucell.latvec.e11; - double a31_3 = ucell.latvec.e31 * ucell.latvec.e12 - ucell.latvec.e32 * ucell.latvec.e11; - double a31_norm = sqrt(a31_1 * a31_1 + a31_2 * a31_2 + a31_3 * a31_3); - double extend_d2 = a31_norm * radius / ucell.omega * ucell.lat0 * ucell.lat0 * ucell.lat0; - int extend_d22 = static_cast(extend_d2); - // 2016-09-05, LiuXh - if (extend_d2 - extend_d22 > 0.0) - { - extend_d22 += 1; - } - - double a12_1 = ucell.latvec.e12 * ucell.latvec.e23 - ucell.latvec.e13 * ucell.latvec.e22; - double a12_2 = ucell.latvec.e11 * ucell.latvec.e23 - ucell.latvec.e13 * ucell.latvec.e21; - double a12_3 = ucell.latvec.e11 * ucell.latvec.e22 - ucell.latvec.e12 * ucell.latvec.e21; - double a12_norm = sqrt(a12_1 * a12_1 + a12_2 * a12_2 + a12_3 * a12_3); - double extend_d3 = a12_norm * radius / ucell.omega * ucell.lat0 * ucell.lat0 * ucell.lat0; - int extend_d33 = static_cast(extend_d3); - // 2016-09-05, LiuXh - if (extend_d3 - extend_d33 > 0.0) - { - extend_d33 += 1; - } - - glayerX = extend_d11 + 1; - glayerY = extend_d22 + 1; - glayerZ = extend_d33 + 1; - // Begin, 2016-09-05, LiuXh - // glayerX_minus = extend_d11 +1; - // glayerY_minus = extend_d22 +1; - // glayerZ_minus = extend_d33 +1; - glayerX_minus = extend_d11; - glayerY_minus = extend_d22; - glayerZ_minus = extend_d33; - // End, 2016-09-05, LiuXh - - if (glayerX == 1) - { - glayerX++; - } - if (glayerY == 1) - { - glayerY++; - } - if (glayerZ == 1) - { - glayerZ++; - } - if (glayerX_minus == 1) - { - glayerX_minus++; - } - if (glayerY_minus == 1) - { - glayerY_minus++; - } - if (glayerZ_minus == 1) - { - glayerZ_minus++; - } - // End, 2016-07-19, LiuXh - /* - if(test_atom_input) - { - GlobalV::ofs_running << " Extend distance from the (minX,minY,minZ) direct position in this unitcell: " << - std::endl; - } - - if(test_atom_input)OUT(GlobalV::ofs_running,"ExtentDim-",extent_1DX_minus,extent_1DY_minus,extent_1DZ_minus); - */ - //---------------------------------------------------------- - // EXPLAIN : if extent don't satisfty the searching - // requiment, we must expand one more layer - //---------------------------------------------------------- - - if (glayerX > 2 || glayerY > 2 || glayerZ > 2) - { - this->expand_flag = true; - } - else if (glayerX_minus > 1 || glayerX_minus > 1 || glayerX_minus > 1) - { - this->expand_flag = true; - } - else - { - this->expand_flag = false; - } - return; -} - -void Atom_input::calculate_cells() -{ - ModuleBase::TITLE("Atom_input", "calculate_cells"); - //---------------------------------------------------------- - // EXPLAIN : - // Expand_Case : Simple , we already know the cell numbres, - // all the trouble is only to construct adjacentset using all - // the cells. - // Not_Expand_Case : Using searching radius to construct - // the cells , trouble here,but is the convenience of searching - // time , we then only need to search 27-adjacent cell for each cell. - //---------------------------------------------------------- - if (expand_flag) - { - cell_nx = glayerX + glayerX_minus; - cell_ny = glayerY + glayerY_minus; - cell_nz = glayerZ + glayerZ_minus; - } - else - { - // maybe a bug, if we don't use direct - // coordinates, mohan note 2011-04-14 - double real_nx, real_ny, real_nz; - real_nx = (x_max - x_min) / radius; - real_ny = (y_max - y_min) / radius; - real_nz = (z_max - z_min) / radius; - cell_nx = static_cast(real_nx) + 1; - cell_ny = static_cast(real_ny) + 1; - cell_nz = static_cast(real_nz) + 1; - } - - //================ - // Wrong ! - //================ - // if(int_nx != real_nx) this->cell_nx++; - // if(int_ny != real_ny) this->cell_ny++; - // if(int_nz != real_nz) this->cell_nz++; - //======================================= - // Not need because if int_nx = real_nx, - // the position belong to the next cell - //======================================= - return; -} diff --git a/source/module_cell/module_neighbor/sltk_atom_input.h b/source/module_cell/module_neighbor/sltk_atom_input.h deleted file mode 100644 index 0b32777244..0000000000 --- a/source/module_cell/module_neighbor/sltk_atom_input.h +++ /dev/null @@ -1,143 +0,0 @@ -#ifndef ATOM_INPUT_H -#define ATOM_INPUT_H - -#include "module_cell/unitcell.h" -#include "sltk_atom.h" - -class Atom_input -{ - public: - //========================================================== - // Constructors and destructor - //========================================================== - Atom_input(std::ofstream& ofs_in, - const UnitCell& ucell, - const int amount = 0, // number of atoms - const int ntype = 0, // number of atom_types - const bool boundary = true, // 1 : periodic ocndition - const double radius_in = 0, // searching radius - const int& test_atom_in = 0 // caoyu reconst 2021-05-24 - ); - ~Atom_input(); - - public: - bool getExpandFlag() const - { - return expand_flag; - } - - int getBoundary() const - { - return periodic_boundary; - } - - double getRadius() const - { - return radius; - } - - //========================================================== - // - //========================================================== - double minX() const - { - return x_min; - } - - double minY() const - { - return y_min; - } - - double minZ() const - { - return z_min; - } - - //========================================================== - // - //========================================================== - int getCell_nX() const - { - return cell_nx; - } - - int getCell_nY() const - { - return cell_ny; - } - - int getCell_nZ() const - { - return cell_nz; - } - - //========================================================== - // - //========================================================== - int getGrid_layerX() const - { - return glayerX; - } - - int getGrid_layerX_minus() const - { - return glayerX_minus; - } - - int getGrid_layerY() const - { - return glayerY; - } - - int getGrid_layerY_minus() const - { - return glayerY_minus; - } - - int getGrid_layerZ() const - { - return glayerZ; - } - - int getGrid_layerZ_minus() const - { - return glayerZ_minus; - } - - private: - int test_atom_input; // caoyu reconst 2021-05-24 - bool periodic_boundary; - - double radius; - - double x_min; - double y_min; - double z_min; - double x_max; - double y_max; - double z_max; - //========================================================== - // MEMBRE FUNCTION : - // NAME : Check_Expand_Condition - //========================================================== - void Check_Expand_Condition(const UnitCell& ucell); - bool expand_flag; - int glayerX; - int glayerX_minus; - int glayerY; - int glayerY_minus; - int glayerZ; - int glayerZ_minus; - - //========================================================== - // MEMBRE FUNCTION : - // NAME : Expand_Grid - //========================================================== - void calculate_cells(); - int cell_nx; - int cell_ny; - int cell_nz; -}; - -#endif diff --git a/source/module_cell/module_neighbor/sltk_grid.cpp b/source/module_cell/module_neighbor/sltk_grid.cpp index 117a5281e1..26fbc7b71b 100644 --- a/source/module_cell/module_neighbor/sltk_grid.cpp +++ b/source/module_cell/module_neighbor/sltk_grid.cpp @@ -4,145 +4,171 @@ #include "module_base/global_variable.h" #include "module_base/memory.h" #include "module_base/timer.h" -#include "sltk_atom_input.h" - -//================== -// Class CellSet -//================== -CellSet::CellSet() -{ - in_grid[0] = 0; - in_grid[1] = 0; - in_grid[2] = 0; -} Grid::Grid(const int& test_grid_in) : test_grid(test_grid_in) { - // ModuleBase::TITLE("Grid","Grid"); - //---------------------------------------------------------- - // EXPLAIN : init_cell_flag (use this flag in case memory - // leak) - //---------------------------------------------------------- - init_cell_flag = false; } Grid::~Grid() { - this->delete_Cell(); + this->clear_atoms(); } -void Grid::init(std::ofstream& ofs_in, const UnitCell& ucell, const Atom_input& input) +void Grid::init(std::ofstream& ofs_in, const UnitCell& ucell, const double radius_in, const bool boundary) { ModuleBase::TITLE("SLTK_Grid", "init"); + ModuleBase::timer::tick("atom_arrange", "grid_d.init"); + this->pbc = boundary; + this->sradius2 = radius_in * radius_in; + this->sradius = radius_in; - this->setMemberVariables(ofs_in, input); - this->Build_Hash_Table(ucell, input); - this->setBoundaryAdjacent(ofs_in, input); -} + ModuleBase::GlobalFunc::OUT(ofs_in, "PeriodicBoundary", this->pbc); + ModuleBase::GlobalFunc::OUT(ofs_in, "Radius(unit:lat0)", sradius); -//========================================================== -// MEMBER FUNCTION : -// NAME : setMemberVariables(read in data from Atom_input) -//========================================================== -void Grid::setMemberVariables(std::ofstream& ofs_in, // output data to ofs - const Atom_input& input) -{ - ModuleBase::TITLE("SLTK_Grid", "setMemberVariables"); + this->Check_Expand_Condition(ucell); + ModuleBase::GlobalFunc::OUT(ofs_in, "glayer", glayerX, glayerY, glayerZ); + ModuleBase::GlobalFunc::OUT(ofs_in, "glayer_minus", glayerX_minus, glayerY_minus, glayerZ_minus); - this->delete_Cell(); - // mohan add 2010-09-05 - // AdjacentSet::call_times = 0; + this->setMemberVariables(ofs_in, ucell); + this->Construct_Adjacent(ucell); + ModuleBase::timer::tick("atom_arrange", "grid_d.init"); +} - this->pbc = input.getBoundary(); - this->sradius2 = input.getRadius() * input.getRadius(); - this->sradius = input.getRadius(); - this->expand_flag = input.getExpandFlag(); +void Grid::Check_Expand_Condition(const UnitCell& ucell) +{ + // ModuleBase::TITLE(GlobalV::ofs_running, "Atom_input", "Check_Expand_Condition"); - if (test_grid) + if (!pbc) { - ModuleBase::GlobalFunc::OUT(ofs_in, "PeriodicBoundary", this->pbc); - ModuleBase::GlobalFunc::OUT(ofs_in, "Radius(unit:lat0)", sradius); - ModuleBase::GlobalFunc::OUT(ofs_in, "Expand_flag", expand_flag); + return; } - //---------------------------------------------------------- - // EXPLAIN : (d_minX,d_minY,d_minZ)minimal value of - // x[] ,y[] , z[] - //---------------------------------------------------------- - this->d_minX = input.minX(); - this->d_minY = input.minY(); - this->d_minZ = input.minZ(); - if (test_grid) - { - ModuleBase::GlobalFunc::OUT(ofs_in, "MinCoordinate", d_minX, d_minY, d_minZ); - } - //---------------------------------------------------------- - // set dx, dy, dz - //---------------------------------------------------------- - this->cell_nx = input.getCell_nX(); - this->cell_ny = input.getCell_nY(); - this->cell_nz = input.getCell_nZ(); - if (test_grid) - { - ModuleBase::GlobalFunc::OUT(ofs_in, "CellNumber", cell_nx, cell_ny, cell_nz); - } + /*2016-07-19, LiuXh + // the unit of extent_1DX,Y,Z is lat0. + // means still how far can be included now. + double extent_1DX = glayerX * clength0 - dmaxX; + while (radius > extent_1DX) + { + glayerX++; + extent_1DX = glayerX * clength0 - dmaxX; + } + double extent_1DY = glayerY * clength1 - dmaxY; + while (radius > extent_1DY) + { + glayerY++; + extent_1DY = glayerY * clength1 - dmaxY; + } + double extent_1DZ = glayerZ * clength2 - dmaxZ; + while (radius > extent_1DZ) + { + glayerZ++; + extent_1DZ = glayerZ * clength2 - dmaxZ; + } - Cell.resize(cell_nx); - for (int i = 0; i < cell_nx; i++) - { - Cell[i].resize(cell_ny); - for (int j = 0; j < cell_ny; j++) + // in case the cell is not retangle. + // mohan added 2009-10-23 + // if this is not added, it's a serious bug. + glayerX++; + glayerY++; + glayerZ++; + if(test_atom_input) { - Cell[i][j].resize(cell_nz); + GlobalV::ofs_running << " Extend distance from the (maxX,maxY,maxZ) direct position in this unitcell: " << + std::endl; } - } - this->init_cell_flag = true; - this->true_cell_x = input.getGrid_layerX_minus(); - this->true_cell_y = input.getGrid_layerY_minus(); - this->true_cell_z = input.getGrid_layerZ_minus(); -} + if(test_atom_input)OUT(GlobalV::ofs_running,"ExtentDim+",extent_1DX,extent_1DY,extent_1DZ); + + double extent_1DX_minus = glayerX_minus * clength0 + dminX; + while (radius > extent_1DX_minus) + { + glayerX_minus++; + extent_1DX_minus = glayerX_minus * clength0 + dminX; + } + double extent_1DY_minus = glayerY_minus * clength1 + dminY; + while (radius > extent_1DY_minus) + { + glayerY_minus++; + extent_1DY_minus = glayerY_minus * clength1 + dminY; + } + double extent_1DZ_minus = glayerZ_minus * clength2 + dminZ; + while (radius > extent_1DZ_minus) + { + glayerZ_minus++; + extent_1DZ_minus = glayerZ_minus * clength2 + dminZ; + } + + // in case the cell is not retangle. + // mohan added 2009-10-23 + // if this is not added, it's a serious bug. + glayerX_minus++; + glayerY_minus++; + glayerZ_minus++; + + //glayerX_minus++; + //glayerY_minus++; + //glayerZ_minus++; + 2016-07-19, LiuXh*/ + // Begin, 2016-07-19, LiuXh + double a23_1 = ucell.latvec.e22 * ucell.latvec.e33 - ucell.latvec.e23 * ucell.latvec.e32; + double a23_2 = ucell.latvec.e21 * ucell.latvec.e33 - ucell.latvec.e23 * ucell.latvec.e31; + double a23_3 = ucell.latvec.e21 * ucell.latvec.e32 - ucell.latvec.e22 * ucell.latvec.e31; + double a23_norm = sqrt(a23_1 * a23_1 + a23_2 * a23_2 + a23_3 * a23_3); + double extend_v = a23_norm * sradius; + double extend_d1 = extend_v / ucell.omega * ucell.lat0 * ucell.lat0 * ucell.lat0; + int extend_d11 = std::ceil(extend_d1); + + double a31_1 = ucell.latvec.e32 * ucell.latvec.e13 - ucell.latvec.e33 * ucell.latvec.e12; + double a31_2 = ucell.latvec.e31 * ucell.latvec.e13 - ucell.latvec.e33 * ucell.latvec.e11; + double a31_3 = ucell.latvec.e31 * ucell.latvec.e12 - ucell.latvec.e32 * ucell.latvec.e11; + double a31_norm = sqrt(a31_1 * a31_1 + a31_2 * a31_2 + a31_3 * a31_3); + double extend_d2 = a31_norm * sradius / ucell.omega * ucell.lat0 * ucell.lat0 * ucell.lat0; + int extend_d22 = std::ceil(extend_d2); + + double a12_1 = ucell.latvec.e12 * ucell.latvec.e23 - ucell.latvec.e13 * ucell.latvec.e22; + double a12_2 = ucell.latvec.e11 * ucell.latvec.e23 - ucell.latvec.e13 * ucell.latvec.e21; + double a12_3 = ucell.latvec.e11 * ucell.latvec.e22 - ucell.latvec.e12 * ucell.latvec.e21; + double a12_norm = sqrt(a12_1 * a12_1 + a12_2 * a12_2 + a12_3 * a12_3); + double extend_d3 = a12_norm * sradius / ucell.omega * ucell.lat0 * ucell.lat0 * ucell.lat0; + int extend_d33 = std::ceil(extend_d3); + // 2016-09-05, LiuXh + + glayerX = extend_d11 + 1; + glayerY = extend_d22 + 1; + glayerZ = extend_d33 + 1; + glayerX_minus = extend_d11; + glayerY_minus = extend_d22; + glayerZ_minus = extend_d33; + // End, 2016-09-05, LiuXh -void Grid::setBoundaryAdjacent(std::ofstream& ofs_in, const Atom_input& input) -{ - if (expand_flag) - { - this->Construct_Adjacent_expand(true_cell_x, true_cell_y, true_cell_z); - } - else - { - this->Construct_Adjacent_begin(); - } } -void Grid::Build_Hash_Table(const UnitCell& ucell, const Atom_input& input) + +void Grid::setMemberVariables(std::ofstream& ofs_in, // output data to ofs + const UnitCell& ucell) { - ModuleBase::timer::tick("Grid", "Build_Hash_Table"); + ModuleBase::TITLE("SLTK_Grid", "setMemberVariables"); + + this->clear_atoms(); + + // random selection, in order to estimate again. + this->x_min = ucell.atoms[0].tau[0].x; + this->y_min = ucell.atoms[0].tau[0].y; + this->z_min = ucell.atoms[0].tau[0].z; + this->x_max = ucell.atoms[0].tau[0].x; + this->y_max = ucell.atoms[0].tau[0].y; + this->z_max = ucell.atoms[0].tau[0].z; - // TODO in case expand == false, the following code is over malloc - for (int i = 0; i < cell_nx; i++) - { - for (int j = 0; j < cell_ny; j++) - { - for (int k = 0; k < cell_nz; k++) - { - Cell[i][j][k].atom_map.resize(ucell.ntype); - for (int it = 0; it < ucell.ntype; ++it) - { - Cell[i][j][k].atom_map[it].resize(ucell.atoms[it].na); - } - } - } - } ModuleBase::Vector3 vec1(ucell.latvec.e11, ucell.latvec.e12, ucell.latvec.e13); ModuleBase::Vector3 vec2(ucell.latvec.e21, ucell.latvec.e22, ucell.latvec.e23); ModuleBase::Vector3 vec3(ucell.latvec.e31, ucell.latvec.e32, ucell.latvec.e33); - for (int ix = -input.getGrid_layerX_minus(); ix < input.getGrid_layerX(); ix++) + // calculate min & max value + for (int ix = -glayerX_minus; ix < glayerX; ix++) { - for (int iy = -input.getGrid_layerY_minus(); iy < input.getGrid_layerY(); iy++) + for (int iy = -glayerY_minus; iy < glayerY; iy++) { - for (int iz = -input.getGrid_layerZ_minus(); iz < input.getGrid_layerZ(); iz++) + for (int iz = -glayerZ_minus; iz < glayerZ; iz++) { for (int i = 0; i < ucell.ntype; i++) { @@ -151,371 +177,131 @@ void Grid::Build_Hash_Table(const UnitCell& ucell, const Atom_input& input) double x = ucell.atoms[i].tau[j].x + vec1[0] * ix + vec2[0] * iy + vec3[0] * iz; double y = ucell.atoms[i].tau[j].y + vec1[1] * ix + vec2[1] * iy + vec3[1] * iz; double z = ucell.atoms[i].tau[j].z + vec1[2] * ix + vec2[2] * iy + vec3[2] * iz; - FAtom atom(x, y, z, i, j, ix, iy, iz); - int a, b, c; - if (expand_flag) - { - // EXPLAIN : In expand grid case, - // the input cell is exactly the same as input file. - a = atom.getCellX() + true_cell_x; - b = atom.getCellY() + true_cell_y; - c = atom.getCellZ() + true_cell_z; - } - else - { - //---------------------------------------------------------- - // EXPLAIN : Not expand case , the cell is 'cubic', - // the three dimension length : - // cell_x_length = |radius| - // cell_y_length = |radius| - // cell_z_length = |radius| - // - // So we don't need crystal coordinate to locate the atom. - // We use cartesian coordinate directly. - //---------------------------------------------------------- - a = static_cast(std::floor((atom.x() - this->d_minX) / this->sradius)); - b = static_cast(std::floor((atom.y() - this->d_minY) / this->sradius)); - c = static_cast(std::floor((atom.z() - this->d_minZ) / this->sradius)); - } - - this->Cell[a][b][c].atom_map[atom.getType()][atom.getNatom()] = atom; + x_min = std::min(x_min, x); + x_max = std::max(x_max, x); + y_min = std::min(y_min, y); + y_max = std::max(y_max, y); + z_min = std::min(z_min, z); + z_max = std::max(z_max, z); } } } } } - ModuleBase::timer::tick("Grid", "Build_Hash_Table"); -} + ModuleBase::GlobalFunc::OUT(ofs_in, "Find the coordinate range of the input atom(unit:lat0)."); + ModuleBase::GlobalFunc::OUT(ofs_in, "min_tau", x_min, y_min, z_min); + ModuleBase::GlobalFunc::OUT(ofs_in, "max_tau", x_max, y_max, z_max); -void Grid::Construct_Adjacent_expand(const int true_i, const int true_j, const int true_k) -{ - ModuleBase::timer::tick("Grid", "Construct_Adjacent_expand"); + this->box_edge_length = sradius + 0.1; // To avoid edge cases, the size of the box is slightly increased. - //----------------------------------------------------------- - // EXPLAIN : (true_i,true_j,true_k) is the cell we want - // to found AdjacentSet.And other cell save the displacement - // of center_grid in 'in_grid' - //----------------------------------------------------------- - for (int i = 0; i < this->cell_nx; i++) - { - for (int j = 0; j < this->cell_ny; j++) - { - for (int k = 0; k < this->cell_nz; k++) - { - this->Cell[i][j][k].in_grid[0] = i - true_i; - this->Cell[i][j][k].in_grid[1] = j - true_j; - this->Cell[i][j][k].in_grid[2] = k - true_k; - } - } - } + this->box_nx = std::ceil((this->x_max - this->x_min) / box_edge_length) + 1; + this->box_ny = std::ceil((this->y_max - this->y_min) / box_edge_length) + 1; + this->box_nz = std::ceil((this->z_max - this->z_min) / box_edge_length) + 1; + ModuleBase::GlobalFunc::OUT(ofs_in, "BoxNumber", box_nx, box_ny, box_nz); - //---------------------------------------------------------- - // EXPLAIN : Only construct AdjacentSet for 'true' cell. - //---------------------------------------------------------- - for (auto& atom_vector: this->Cell[true_i][true_j][true_k].atom_map) + atoms_in_box.resize(this->box_nx); + for (int i = 0; i < this->box_nx; i++) { - for (auto& fatom: atom_vector) + atoms_in_box[i].resize(this->box_ny); + for (int j = 0; j < this->box_ny; j++) { - if (this->pbc) - { - Construct_Adjacent_expand_periodic(true_i, true_j, true_k, fatom); - // std::cout << "fatom1 = " << fatom.getNatom() << " " << fatom.getAdjacent().size() << std::endl; - } - else - { - ModuleBase::WARNING_QUIT("Construct_Adjacent_expand", "\n Expand case, must use periodic boundary."); - } + atoms_in_box[i][j].resize(this->box_nz); } } - ModuleBase::timer::tick("Grid", "Construct_Adjacent_expand"); -} -void Grid::Construct_Adjacent_expand_periodic(const int true_i, const int true_j, const int true_k, FAtom& fatom) -{ - // if (test_grid)ModuleBase::TITLE(ofs_running, "Grid", "Construct_Adjacent_expand_periodic"); - ModuleBase::timer::tick("Grid", "Construct_Adjacent_expand_periodic"); - for (int i = 0; i < this->cell_nx; i++) + for (int ix = -glayerX_minus; ix < glayerX; ix++) { - for (int j = 0; j < this->cell_ny; j++) + for (int iy = -glayerY_minus; iy < glayerY; iy++) { - for (int k = 0; k < this->cell_nz; k++) + for (int iz = -glayerZ_minus; iz < glayerZ; iz++) { - for (auto& atom_vector: this->Cell[i][j][k].atom_map) + for (int i = 0; i < ucell.ntype; i++) { - for (auto& fatom2: atom_vector) + for (int j = 0; j < ucell.atoms[i].na; j++) { - Construct_Adjacent_final(true_i, true_j, true_k, fatom, i, j, k, fatom2); + double x = ucell.atoms[i].tau[j].x + vec1[0] * ix + vec2[0] * iy + vec3[0] * iz; + double y = ucell.atoms[i].tau[j].y + vec1[1] * ix + vec2[1] * iy + vec3[1] * iz; + double z = ucell.atoms[i].tau[j].z + vec1[2] * ix + vec2[2] * iy + vec3[2] * iz; + FAtom atom(x, y, z, i, j, ix, iy, iz); + int box_i_x, box_i_y, box_i_z; + this->getBox(box_i_x, box_i_y, box_i_z, x, y, z); + this->atoms_in_box[box_i_x][box_i_y][box_i_z].push_back(atom); } } } } } - ModuleBase::timer::tick("Grid", "Construct_Adjacent_expand_periodic"); + + this->all_adj_info.resize(ucell.ntype); + for (int i = 0; i < ucell.ntype; i++) + { + this->all_adj_info[i].resize(ucell.atoms[i].na); + } } -void Grid::Construct_Adjacent_begin() +void Grid::Construct_Adjacent(const UnitCell& ucell) { - // if (test_grid)ModuleBase::TITLE(ofs_running, "Grid", "Construct_Adjacent_begin"); - - //---------------------------------------------------------- - // EXPLAIN : Searching in all cells in this grid - //---------------------------------------------------------- + ModuleBase::timer::tick("Grid", "Construct_Adjacent_expand"); - for (int i = 0; i < this->cell_nx; i++) + for (int i_type = 0; i_type < ucell.ntype; i_type++) { - for (int j = 0; j < this->cell_ny; j++) + for (int j_atom = 0; j_atom < ucell.atoms[i_type].na; j_atom++) { - for (int k = 0; k < this->cell_nz; k++) - { - //---------------------------------------------------------- - // EXPLAIN : Cell length == Number of atoms in this cell - //---------------------------------------------------------- - for (auto& atom_vector: this->Cell[i][j][k].atom_map) - { - for (auto& fatom2: atom_vector) - { - // pbc: periodic boundary condition - if (this->pbc) - { - Construct_Adjacent_periodic(i, j, k, fatom2); - } - else - { - Construct_Adjacent_nature(i, j, k, fatom2); - } - } - } // ia - } // k - } // j - } // i - - return; -} + FAtom atom(ucell.atoms[i_type].tau[j_atom].x, + ucell.atoms[i_type].tau[j_atom].y, + ucell.atoms[i_type].tau[j_atom].z, + i_type, + j_atom, + 0, 0 ,0); -void Grid::Construct_Adjacent_nature(const int i, const int j, const int k, FAtom& fatom1) -{ - // if(test_grid)ModuleBase::TITLE(ofs_running,"Grid","Construct_Adjacent_nature"); - for (int i2 = i - 1; i2 <= i + 1; i2++) - { - if (i2 < cell_nx && i2 >= 0) - { - for (int j2 = j - 1; j2 <= j + 1; j2++) - { - if (j2 < cell_ny && j2 >= 0) - { - for (int k2 = k - 1; k2 <= k + 1; k2++) - { - if (k2 < cell_nz && k2 >= 0) - { - for (auto& atom_vector: this->Cell[i2][j2][k2].atom_map) - { - for (auto& fatom2: atom_vector) - { - Construct_Adjacent_final(i, j, k, fatom1, i2, j2, k2, fatom2); - } // ia2 - } - } - } // k2 - } - } // j2 + this->Construct_Adjacent_near_box(atom); } - } // 2 - - return; + } + ModuleBase::timer::tick("Grid", "Construct_Adjacent_expand"); } -void Grid::Construct_Adjacent_periodic(const int i, const int j, const int k, FAtom& fatom1) +void Grid::Construct_Adjacent_near_box(const FAtom& fatom) { - // if(test_grid)ModuleBase::TITLE(ofs_running,"Grid","Construct_Adjacent_periodic"); - bool first_i = true; + // if (test_grid)ModuleBase::TITLE(ofs_running, "Grid", "Construct_Adjacent_expand_periodic"); + ModuleBase::timer::tick("Grid", "Construct_Adjacent_expand_periodic"); + int box_i_x, box_i_y, box_i_z; + this->getBox(box_i_x, box_i_y, box_i_z, fatom.x, fatom.y, fatom.z); - for (int i2 = i - 1; i2 <= i + 1; i2++) + for (int box_i_x_adj = std::max(box_i_x - 1, 0); box_i_x_adj <= std::min(box_i_x + 1, box_nx - 1); box_i_x_adj++) { - bool first_j = true; - - for (int j2 = j - 1; j2 <= j + 1; j2++) + for (int box_i_y_adj = std::max(box_i_y - 1, 0); box_i_y_adj <= std::min(box_i_y + 1, box_ny - 1); box_i_y_adj++) { - bool first_k = true; - - for (int k2 = k - 1; k2 <= k + 1; k2++) + for (int box_i_z_adj = std::max(box_i_z - 1, 0); box_i_z_adj <= std::min(box_i_z + 1, box_nz - 1); box_i_z_adj++) { - int temp_i = i2; - int temp_j = j2; - int temp_k = k2; - - int g0 = 0; - int g1 = 0; - int g2 = 0; - - if (i2 < 0) - { - g0 = -1; - - if (first_i) - { - if (cell_nx >= 2) - { - i2--; - temp_i--; - } - - first_i = false; - } - - i2 += cell_nx; - } - else if (i2 >= cell_nx) - { - g0 = 1; - i2 -= cell_nx; - } - - if (j2 < 0) - { - g1 = -1; - - if (first_j) - { - if (cell_ny >= 2) - { - j2--; - temp_j--; - } - - first_j = false; - } - - j2 += cell_ny; - } - else if (j2 >= cell_ny) + for (auto &fatom2 : this->atoms_in_box[box_i_x_adj][box_i_y_adj][box_i_z_adj]) { - g1 = 1; - j2 -= cell_ny; + this->Construct_Adjacent_final(fatom, &fatom2); } - - if (k2 < 0) - { - g2 = -1; - - if (first_k) - { - if (cell_nz >= 2) - { - k2--; - temp_k--; - } - - first_k = false; - } - - k2 += cell_nz; - } - else if (k2 >= cell_nz) - { - g2 = 1; - k2 -= cell_nz; - } - - Cell[i2][j2][k2].in_grid[0] = g0; - - Cell[i2][j2][k2].in_grid[1] = g1; - Cell[i2][j2][k2].in_grid[2] = g2; - - for (auto& atom_vector: this->Cell[i2][j2][k2].atom_map) - { - for (auto& fatom2: atom_vector) - { - Construct_Adjacent_final(i, j, k, fatom1, i2, j2, k2, fatom2); - } // ia2 - } - - i2 = temp_i; - - j2 = temp_j; - - k2 = temp_k; // resume i2 j2 k2 - } // k2 - } // j2 - } // i2 - - return; + } + } + } + ModuleBase::timer::tick("Grid", "Construct_Adjacent_expand_periodic"); } -void Grid::Construct_Adjacent_final(const int i, - const int j, - const int k, - FAtom& fatom1, - const int i2, - const int j2, - const int k2, - FAtom& fatom2) +void Grid::Construct_Adjacent_final(const FAtom& fatom1, + FAtom* fatom2) { - //---------------------------------------------------------- - // EXPLAIN : expand_case not_expand_case - // (i,j,k,ia) only the 'true' cell only the 'true' grid - // (i2,j2,k2,ia2) all atoms in grid all atoms in 27*cell - //---------------------------------------------------------- - // (suitable for small cell periodic condition) - // Expand_Case : many 'pseudo' cells, only one true cell, - // one grid(true grid). - // Advantage : only the atoms in 'true' cell need to construct - // AdjacentSet. - // Disadvantage : must search all atoms in true grid to construct - // AdjacentSet. - // - // (suitable for large cell periodic/nature condition,here - // we discuss periodic case,once you known this case, nature - // boundary is easy to understand) - // Not_Expand_Case : 27 'pseudo' grid,only one true grid, - // many true cells. - // Advantage : (the disadvantage above is the advantage now) - // only need to search 27*cells to construct AdjacentSet - // for each cell. - // Disadvantage : (the advantave mentioned above) - // need to construct adjacent for each cell. - //---------------------------------------------------------- - const double x = fatom1.x(); - const double y = fatom1.y(); - const double z = fatom1.z(); - double x2 = fatom2.x(); - double y2 = fatom2.y(); - double z2 = fatom2.z(); - //---------------------------------------------------------- - // EXPLAIN : in different case 'in_grid' has different - // meaning. - //---------------------------------------------------------- - // NAME : expand_case | not_expand_case - // in_which_grid 'not available' | one of 27 adjacent grid - // in_which_cell one of all cells | 'not available' - //---------------------------------------------------------- - // The solution here is we save these datas in one structrue - // named : 'in_grid' - //---------------------------------------------------------- - - //---------------------------------------------------------- - // EXPlAIN : Calculate distance between two atoms. - //---------------------------------------------------------- - double delta_x = x - x2; - double delta_y = y - y2; - double delta_z = z - z2; + double delta_x = fatom1.x - fatom2->x; + double delta_y = fatom1.y - fatom2->y; + double delta_z = fatom1.z - fatom2->z; double dr = delta_x * delta_x + delta_y * delta_y + delta_z * delta_z; + + // 20241204 zhanghaochong + // dr == 0 means the same atom + // the atom itself is neighbour atom, but the order itself must on last in the list. + // so we will add itself on find atom function, and skip here. + // I dont know why, but if we add self here, test 701_LJ_MD_Anderson will assert if (dr != 0.0 && dr <= this->sradius2) { - fatom1.addAdjacent(fatom2); - } -} -// 2015-05-07 -void Grid::delete_vector(int i, int j, int k) -{ - if (expand_flag) - { - if (this->pbc) - { - this->Cell[i][j][k].atom_map.clear(); - } + all_adj_info[fatom1.type][fatom1.natom].push_back(fatom2); } } diff --git a/source/module_cell/module_neighbor/sltk_grid.h b/source/module_cell/module_neighbor/sltk_grid.h index 56a8b6ee3c..4a82e67772 100644 --- a/source/module_cell/module_neighbor/sltk_grid.h +++ b/source/module_cell/module_neighbor/sltk_grid.h @@ -3,7 +3,6 @@ #include "module_cell/unitcell.h" #include "sltk_atom.h" -#include "sltk_atom_input.h" #include "sltk_util.h" #include @@ -11,26 +10,7 @@ #include #include -typedef std::vector> AtomMap; - -struct CellSet -{ - AtomMap atom_map; - int in_grid[3]; - CellSet(); -}; - -//========================================================== -// CLASS NAME : -// Atom_input : defined elsewhere -//========================================================== - -class Atom_input; - -//========================================================== -// CLASS NAME : -// Grid : -//========================================================== +typedef std::vector AtomMap; class Grid { @@ -41,125 +21,93 @@ class Grid Grid(const int& test_grid_in); virtual ~Grid(); - void init(std::ofstream& ofs, const UnitCell& ucell, const Atom_input& input); - - // 2015-05-07 - void delete_vector(int i, int j, int k); + void init(std::ofstream& ofs, const UnitCell& ucell, const double radius_in, const bool boundary = true); // Data - bool pbc; // periodic boundary condition - bool expand_flag; - double sradius2; // searching radius squared - double sradius; // searching radius - double d_minX; // origin of all cells - double d_minY; - double d_minZ; - int cell_nx; - int cell_ny; - int cell_nz; - int layer; - - int true_cell_x; - int true_cell_y; - int true_cell_z; - - std::vector>> Cell; // dx , dy ,dz is cell number in each direction,respectly. - void delete_Cell() // it will replace by container soon! - { - if (this->init_cell_flag) - { - for (int i = 0; i < this->cell_nx; i++) - { - for (int j = 0; j < this->cell_ny; j++) - { - this->Cell[i][j].clear(); - } - } - - for (int i = 0; i < this->cell_nx; i++) - { - this->Cell[i].clear(); - } - - this->Cell.clear(); - this->init_cell_flag = false; - } - } - bool init_cell_flag = false; - // LiuXh add 2019-07-15 - double getD_minX() const + bool pbc; // When pbc is set to false, periodic boundary conditions are explicitly ignored. + double sradius2; // searching radius squared (unit:lat0) + double sradius; // searching radius (unit:lat0) + + // coordinate range of the input atom (unit:lat0) + double x_min; + double y_min; + double z_min; + double x_max; + double y_max; + double z_max; + + // The algorithm for searching neighboring atoms uses a "box" partitioning method. + // Each box has an edge length of sradius, and the number of boxes in each direction is recorded here. + double box_edge_length; + int box_nx; + int box_ny; + int box_nz; + + void getBox(int& bx, int& by, int& bz, const double& x, const double& y, const double& z) { - return d_minX; + bx = std::floor((x - x_min) / box_edge_length); + by = std::floor((y - y_min) / box_edge_length); + bz = std::floor((z - z_min) / box_edge_length); } - double getD_minY() const + // Stores the atoms after box partitioning. + std::vector>> atoms_in_box; + + // Stores the adjacent information of atoms. [ntype][natom][adj list] + std::vector >> all_adj_info; + void clear_atoms() { - return d_minY; + // we have to clear the all_adj_info + // because the pointers point to the memory in vector atoms_in_box + all_adj_info.clear(); + + atoms_in_box.clear(); } - double getD_minZ() const + void clear_adj_info() { - return d_minZ; + // here dont need to free the memory, + // because the pointers point to the memory in vector atoms_in_box + all_adj_info.clear(); } - - int getCellX() const + int getGlayerX() const { - return cell_nx; + return glayerX; } - int getCellY() const + int getGlayerY() const { - return cell_ny; + return glayerY; } - int getCellZ() const + int getGlayerZ() const { - return cell_nz; + return glayerZ; } - int getTrueCellX() const + int getGlayerX_minus() const { - return true_cell_x; + return glayerX_minus; } - int getTrueCellY() const + int getGlayerY_minus() const { - return true_cell_y; + return glayerY_minus; } - int getTrueCellZ() const + int getGlayerZ_minus() const { - return true_cell_z; + return glayerZ_minus; } - private: const int test_grid; - //========================================================== - // MEMBER FUNCTIONS : - // Three Main Steps: - // NAME : setMemberVariables (read in datas from Atom_input, - // init cells.) - // NAME : setBoundaryAdjacent( Consider different situations, - // if not_expand case : nature/periodic boundary - // condition , if expand_case) - //========================================================== - void setMemberVariables(std::ofstream& ofs_in, const Atom_input& input); - - void setBoundaryAdjacent(std::ofstream& ofs_in, const Atom_input& input); - - //========================================================== - void Build_Hash_Table(const UnitCell& ucell, const Atom_input& input); - - //========================================================== - void Construct_Adjacent_expand(const int i, const int j, const int k); + void setMemberVariables(std::ofstream& ofs_in, const UnitCell& ucell); - void Construct_Adjacent_expand_periodic(const int i, const int j, const int k, FAtom& fatom); + void Construct_Adjacent(const UnitCell& ucell); + void Construct_Adjacent_near_box(const FAtom& fatom); + void Construct_Adjacent_final(const FAtom& fatom1, FAtom* fatom2); - void Construct_Adjacent_begin(); - void Construct_Adjacent_nature(const int i, const int j, const int k, FAtom& fatom1); - void Construct_Adjacent_periodic(const int i, const int j, const int k, FAtom& fatom1); - void Construct_Adjacent_final(const int i, - const int j, - const int k, - FAtom& fatom1, - const int i2, - const int j2, - const int k2, - FAtom& fatom2); + void Check_Expand_Condition(const UnitCell& ucell); + int glayerX; + int glayerX_minus; + int glayerY; + int glayerY_minus; + int glayerZ; + int glayerZ_minus; }; #endif diff --git a/source/module_cell/module_neighbor/sltk_grid_driver.cpp b/source/module_cell/module_neighbor/sltk_grid_driver.cpp index 8d770ff1f9..dd6756bda6 100644 --- a/source/module_cell/module_neighbor/sltk_grid_driver.cpp +++ b/source/module_cell/module_neighbor/sltk_grid_driver.cpp @@ -1,8 +1,9 @@ #include "sltk_grid_driver.h" -#include "module_parameter/parameter.h" + #include "module_base/global_function.h" #include "module_base/global_variable.h" #include "module_base/timer.h" +#include "module_parameter/parameter.h" #ifdef _OPENMP #include @@ -12,98 +13,69 @@ namespace GlobalC { Grid_Driver GridD; } -Grid_Driver::Grid_Driver( - const int &test_d_in, - const int &test_grid_in) -:test_deconstructor(test_d_in), -Grid(test_grid_in) +Grid_Driver::Grid_Driver(const int& test_d_in, const int& test_grid_in) : Grid(test_grid_in) { - // ModuleBase::TITLE("Grid_Driver","Grid_Driver"); + test_deconstructor = test_d_in; } Grid_Driver::~Grid_Driver() { } - -void Grid_Driver::Find_atom( - const UnitCell &ucell, - const ModuleBase::Vector3 &cartesian_pos, - const int &ntype, - const int &nnumber, - AdjacentAtomInfo *adjs) +void Grid_Driver::Find_atom(const UnitCell& ucell, + const int ntype, + const int nnumber, + AdjacentAtomInfo* adjs) { - ModuleBase::timer::tick("Grid_Driver","Find_atom"); -// std::cout << "lenght in Find atom = " << atomlink[offset].fatom.getAdjacentSet()->getLength() << std::endl; - - // store result in member adj_info when parameter adjs is NULL - AdjacentAtomInfo* local_adjs = adjs == nullptr ? &this->adj_info : adjs; - local_adjs->clear(); - const std::vector & all_atom = Cell[this->true_cell_x][this->true_cell_y][this->true_cell_z].atom_map[ntype][nnumber].getAdjacent(); - //std::cout << "ntype = "<< ntype << " atom size = " << all_atom.size() << std::endl; + ModuleBase::timer::tick("Grid_Driver", "Find_atom"); + // std::cout << "lenght in Find atom = " << atomlink[offset].fatom.getAdjacentSet()->getLength() << std::endl; - ModuleBase::Vector3 vec1(ucell.latvec.e11, ucell.latvec.e12, ucell.latvec.e13); - ModuleBase::Vector3 vec2(ucell.latvec.e21, ucell.latvec.e22, ucell.latvec.e23); - ModuleBase::Vector3 vec3(ucell.latvec.e31, ucell.latvec.e32, ucell.latvec.e33); + // store result in member adj_info when parameter adjs is NULL + AdjacentAtomInfo* local_adjs = adjs == nullptr ? &this->adj_info : adjs; + local_adjs->clear(); + const std::vector& all_atom = all_adj_info[ntype][nnumber]; - for(const FAtom * atom : all_atom) - { - // std::cout << "atom type = " << atom.getType() << " number = " << atom.getNatom() << " box = " << atom.getCellX() << " " << atom.getCellY() << " " << atom.getCellZ() - // << " tau = " << atom.x() << " " << atom.y() << " " << atom.z() << std::endl; - local_adjs->ntype.push_back(atom->getType()); - local_adjs->natom.push_back(atom->getNatom()); - local_adjs->box.push_back(ModuleBase::Vector3(atom->getCellX(), atom->getCellY(), atom->getCellZ())); - if (expand_flag) - { - local_adjs->adjacent_tau.push_back(ModuleBase::Vector3(atom->x(), atom->y(), atom->z())); - } - else - { - local_adjs->adjacent_tau.push_back(Calculate_adjacent_site(atom->x(), atom->y(), atom->z(), - vec1[0], vec2[0], vec3[0], - vec1[1], vec2[1], vec3[1], - vec1[2], vec2[2], vec3[2], - atom->getCellX(), atom->getCellY(), atom->getCellZ())); - }//end if expand_flag - local_adjs->adj_num++; - } + for (const FAtom* atom: all_atom) + { + local_adjs->ntype.push_back(atom->type); + local_adjs->natom.push_back(atom->natom); + local_adjs->box.push_back(ModuleBase::Vector3(atom->cell_x, atom->cell_y, atom->cell_z)); + local_adjs->adjacent_tau.push_back(ModuleBase::Vector3(atom->x, atom->y, atom->z)); + local_adjs->adj_num++; + } + // 20241204 zhanghaochong + // for some unknown reason, the last neighbour atom must be it self + // is self must in last, the order cannot be changed. + // if self not in last, test 701_LJ_MD_Anderson will assert local_adjs->ntype.push_back(ntype); local_adjs->natom.push_back(nnumber); local_adjs->box.push_back(ModuleBase::Vector3(0, 0, 0)); - local_adjs->adjacent_tau.push_back(ModuleBase::Vector3(cartesian_pos.x, cartesian_pos.y, cartesian_pos.z)); - - - ModuleBase::timer::tick("Grid_Driver","Find_atom"); - return; + local_adjs->adjacent_tau.push_back(ModuleBase::Vector3(ucell.atoms[ntype].tau[nnumber].x, ucell.atoms[ntype].tau[nnumber].y, ucell.atoms[ntype].tau[nnumber].z)); + ModuleBase::timer::tick("Grid_Driver", "Find_atom"); + return; } - -ModuleBase::Vector3 Grid_Driver::Calculate_adjacent_site(const double x, const double y, const double z, - const double &box11, const double &box12, const double &box13, - const double &box21, const double &box22, const double &box23, - const double &box31, const double &box32, const double &box33, - const short box_x, const short box_y, const short box_z) const +void Grid_Driver::Find_atom(const UnitCell& ucell, + const ModuleBase::Vector3& cartesian_posi, + const int& ntype, + const int& nnumber, + AdjacentAtomInfo* adjs) { - ModuleBase::Vector3 adjacent_site(0, 0, 0); - adjacent_site.x = x + box_x * box11 + box_y * box12 + box_z * box13; - adjacent_site.y = y + box_x * box21 + box_y * box22 + box_z * box23; - adjacent_site.z = z + box_x * box31 + box_y * box32 + box_z * box33; - - return adjacent_site; + this->Find_atom(ucell, ntype, nnumber, adjs); } // filter_adjs delete not adjacent atoms in adjs void filter_adjs(const std::vector& is_adj, AdjacentAtomInfo& adjs) { - const int size = adjs.adj_num+1; - for(int i = size-1; i >= 0; --i) - { - if(!is_adj[i]) - { - adjs.adj_num--; - adjs.ntype.erase(adjs.ntype.begin()+i); - adjs.natom.erase(adjs.natom.begin()+i); - adjs.adjacent_tau.erase(adjs.adjacent_tau.begin()+i);//info of adjacent_tau is not used in future - adjs.box.erase(adjs.box.begin()+i); - } - } + const int size = adjs.adj_num + 1; + for (int i = size - 1; i >= 0; --i) + { + if (!is_adj[i]) + { + adjs.adj_num--; + adjs.ntype.erase(adjs.ntype.begin() + i); + adjs.natom.erase(adjs.natom.begin() + i); + adjs.adjacent_tau.erase(adjs.adjacent_tau.begin() + i); // info of adjacent_tau is not used in future + adjs.box.erase(adjs.box.begin() + i); + } + } } diff --git a/source/module_cell/module_neighbor/sltk_grid_driver.h b/source/module_cell/module_neighbor/sltk_grid_driver.h index fbc683cade..2e9d3a7a7d 100644 --- a/source/module_cell/module_neighbor/sltk_grid_driver.h +++ b/source/module_cell/module_neighbor/sltk_grid_driver.h @@ -7,7 +7,6 @@ #include "module_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "sltk_atom.h" -#include "sltk_atom_input.h" #include "sltk_grid.h" #include @@ -50,7 +49,7 @@ class Grid_Driver : public Grid // adjacent of this atom,and store the information // in 'adj_num','ntype','natom' //========================================================== - Grid_Driver() : test_deconstructor(0){}; + Grid_Driver(){ test_deconstructor = false; }; Grid_Driver(const int& test_d_in, const int& test_grid_in); ~Grid_Driver(); @@ -64,12 +63,18 @@ class Grid_Driver : public Grid // 2. And store results into parameter adjs when adjs is // NOT NULL //========================================================== + void Find_atom(const UnitCell& ucell, + const int ntype, + const int nnumber, + AdjacentAtomInfo* adjs = nullptr); + + // cartesian_posi and ucell is deprecated 20241204 zhanghaochong + // this interface is deprecated, please use Find_atom above void Find_atom(const UnitCell& ucell, const ModuleBase::Vector3& cartesian_posi, const int& ntype, const int& nnumber, AdjacentAtomInfo* adjs = nullptr); - //========================================================== // EXPLAIN : The adjacent information for the input // cartesian_pos @@ -102,28 +107,7 @@ class Grid_Driver : public Grid private: mutable AdjacentAtomInfo adj_info; - - const int test_deconstructor; // caoyu reconst 2021-05-24 - - //========================================================== - // MEMBER FUNCTIONS : - // NAME : Calculate_adjacent_site - //========================================================== - ModuleBase::Vector3 Calculate_adjacent_site(const double x, - const double y, - const double z, - const double& box11, - const double& box12, - const double& box13, - const double& box21, - const double& box22, - const double& box23, - const double& box31, - const double& box32, - const double& box33, - const short box_x, // three dimensions of the target box - const short box_y, - const short box_z) const; + bool test_deconstructor; }; namespace GlobalC diff --git a/source/module_cell/module_neighbor/test/CMakeLists.txt b/source/module_cell/module_neighbor/test/CMakeLists.txt index 72742a4ced..130615d900 100644 --- a/source/module_cell/module_neighbor/test/CMakeLists.txt +++ b/source/module_cell/module_neighbor/test/CMakeLists.txt @@ -9,17 +9,10 @@ AddTest( SOURCES sltk_atom_test.cpp ../sltk_atom.cpp ) -AddTest( - TARGET cell_neighbor_sltk_atom_input - LIBS parameter ${math_libs} base device cell_info - SOURCES sltk_atom_input_test.cpp ../sltk_atom_input.cpp ../sltk_atom.cpp - ../../../module_io/output.cpp -) - AddTest( TARGET cell_neighbor_sltk_grid LIBS parameter ${math_libs} base device cell_info - SOURCES sltk_grid_test.cpp ../sltk_grid.cpp ../sltk_atom_input.cpp ../sltk_atom.cpp + SOURCES sltk_grid_test.cpp ../sltk_grid.cpp ../sltk_atom.cpp ../../../module_io/output.cpp ) @@ -27,6 +20,6 @@ AddTest( TARGET cell_neighbor_sltk_atom_arrange LIBS parameter ${math_libs} base device cell_info SOURCES sltk_atom_arrange_test.cpp ../sltk_atom_arrange.cpp ../sltk_grid_driver.cpp ../sltk_grid.cpp - ../sltk_atom_input.cpp ../sltk_atom.cpp + ../sltk_atom.cpp ../../../module_io/output.cpp ) \ No newline at end of file diff --git a/source/module_cell/module_neighbor/test/sltk_atom_arrange_test.cpp b/source/module_cell/module_neighbor/test/sltk_atom_arrange_test.cpp index 369c332bf1..898ba1eb8d 100644 --- a/source/module_cell/module_neighbor/test/sltk_atom_arrange_test.cpp +++ b/source/module_cell/module_neighbor/test/sltk_atom_arrange_test.cpp @@ -88,11 +88,11 @@ TEST_F(SltkAtomArrangeTest, setsrNL) std::ofstream ofs; ofs.open("./to_test_arrange.txt"); test_sr = test.set_sr_NL(ofs, teststring, rcutmax_Phi, rcutmax_Beta, gamma_only_local); - EXPECT_DOUBLE_EQ(test_sr, 2.01); + EXPECT_DOUBLE_EQ(test_sr, 2.001); gamma_only_local = false; test_sr = test.set_sr_NL(ofs, teststring, rcutmax_Phi, rcutmax_Beta, gamma_only_local); - EXPECT_DOUBLE_EQ(test_sr, 6.01); + EXPECT_DOUBLE_EQ(test_sr, 6.001); const std::string teststring2 = "no"; test_sr = test.set_sr_NL(ofs, teststring2, rcutmax_Phi, rcutmax_Beta, gamma_only_local); diff --git a/source/module_cell/module_neighbor/test/sltk_atom_input_test.cpp b/source/module_cell/module_neighbor/test/sltk_atom_input_test.cpp deleted file mode 100644 index bed6207560..0000000000 --- a/source/module_cell/module_neighbor/test/sltk_atom_input_test.cpp +++ /dev/null @@ -1,264 +0,0 @@ -#include "../sltk_atom_input.h" - -#define private public -#include "module_parameter/parameter.h" -#undef private -#include - -#include "gmock/gmock.h" -#include "gtest/gtest.h" -#include "prepare_unitcell.h" - -#ifdef __LCAO -InfoNonlocal::InfoNonlocal() -{ -} -InfoNonlocal::~InfoNonlocal() -{ -} -LCAO_Orbitals::LCAO_Orbitals() -{ -} -LCAO_Orbitals::~LCAO_Orbitals() -{ -} -#endif -Magnetism::Magnetism() -{ - this->tot_magnetization = 0.0; - this->abs_magnetization = 0.0; - this->start_magnetization = nullptr; -} -Magnetism::~Magnetism() -{ - delete[] this->start_magnetization; -} - -/************************************************ - * unit test of sltk_atom_input.cpp - * *********************************************/ - -/** - * - Tested Functions: - * - Constructor: - * - the constructor of Atom_input do almost everything - * - (1) it finds the boundary of atomic coordinates (x_min, x_max, etc.), - * - (2) expands the unitcell according to the boundary condition - * and the searching radius, which is (2 * rcutmax_Phi + 0.01) in - * gamma_only calculation and (2 * (rcutmax_Phi +rcutmax_Beta) + 0.01) - * in multi-k calculation (see atom_arrange::set_sr_NL). And determine - * the number of positive and negative layers in each direction in - * Check_Expand_Condition() - * - (3) records the amount of atoms after expansion (d_amount_expand) and - * sets the expanded lattice grids, including their coordinates and their - * atomic coordinates inside in Expand_Grid() - * - (4) and calculate the number of unitcells in x, y, z directions - * in calculate_cells() - * - Getters: - * - get the values obtained in constructor, for example - * - Clength0() is to get the length in x direction of the expanded big cell in - * unit of lat0 - * - minX() will return x_min if no expanding, or -glayerX_minus in case of - * expansion - * - getCellX() will return the number of unitcells in x direction - * - getCellXLength() will return search radius if no expanding, or 1 in case of - * expansion - * - getRadius() will return the search radius - * - getLatNow() will return lat0 in Bohr - * - getAmount() will return the total number of lattice grids after expansion - */ - -void SetGlobalV() -{ - PARAM.input.test_grid = 0; -} - -class SltkAtomInputTest : public ::testing::Test -{ - protected: - UnitCell* ucell; - UcellTestPrepare utp = UcellTestLib["Si"]; - std::ofstream ofs; - std::ifstream ifs; - bool pbc = true; - double radius = ((8 + 5.01) * 2.0 + 0.01) / 10.2; - int test_atom_in = 0; - std::string output; - void SetUp() - { - SetGlobalV(); - ucell = utp.SetUcellInfo(); - } - void TearDown() - { - delete ucell; - } -}; - -using SltkAtomInputDeathTest = SltkAtomInputTest; - -TEST_F(SltkAtomInputTest, Constructor) -{ - ofs.open("test.out"); - ucell->check_dtau(); - test_atom_in = 2; - PARAM.input.test_grid = 1; - Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in); - ofs.close(); - ifs.open("test.out"); - std::string str((std::istreambuf_iterator(ifs)), std::istreambuf_iterator()); - EXPECT_THAT(str, testing::HasSubstr("ntype = 1")); - EXPECT_THAT(str, testing::HasSubstr("Amount(atom number) = 2")); - EXPECT_THAT(str, testing::HasSubstr("Periodic_boundary = 1")); - EXPECT_THAT(str, testing::HasSubstr("Searching radius(lat0) = 2.55")); - // EXPECT_THAT(str, testing::HasSubstr("CellLength(unit: lat0) = [ 0.707107, 0.707107, 0.707107 ]")); - EXPECT_THAT(str, testing::HasSubstr("min_tau = [ -0.75, 0, 0 ]")); - EXPECT_THAT(str, testing::HasSubstr("max_tau = [ 0, 0.75, 0.75 ]")); - EXPECT_THAT(str, testing::HasSubstr("glayer+ = [ 6, 6, 6 ]")); - EXPECT_THAT(str, testing::HasSubstr("glayer- = [ 5, 5, 5 ]")); - EXPECT_THAT(str, testing::HasSubstr("CellDim = [ 11, 11, 11 ]")); - ifs.close(); - remove("test.out"); -} - -TEST_F(SltkAtomInputTest, Getters) -{ - ofs.open("test.out"); - ucell->check_dtau(); - test_atom_in = 2; - Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in); - EXPECT_TRUE(Atom_inp.getExpandFlag()); - EXPECT_EQ(Atom_inp.getBoundary(), 1); - EXPECT_NEAR(Atom_inp.getRadius(), 2.55196, 1e-5); - EXPECT_DOUBLE_EQ(Atom_inp.minX(), -0.75); - EXPECT_DOUBLE_EQ(Atom_inp.minY(), 0); - EXPECT_DOUBLE_EQ(Atom_inp.minZ(), 0); - EXPECT_EQ(Atom_inp.getCell_nX(), 11); - EXPECT_EQ(Atom_inp.getCell_nY(), 11); - EXPECT_EQ(Atom_inp.getCell_nZ(), 11); - EXPECT_EQ(Atom_inp.getGrid_layerX(), 6); - EXPECT_EQ(Atom_inp.getGrid_layerY(), 6); - EXPECT_EQ(Atom_inp.getGrid_layerZ(), 6); - EXPECT_EQ(Atom_inp.getGrid_layerX_minus(), 5); - EXPECT_EQ(Atom_inp.getGrid_layerY_minus(), 5); - EXPECT_EQ(Atom_inp.getGrid_layerZ_minus(), 5); - ofs.close(); - remove("test.out"); -} - -TEST_F(SltkAtomInputDeathTest, ConstructorWarning1) -{ - ofs.open("test.out"); - ucell->check_dtau(); - test_atom_in = 1; - radius = -1; - testing::internal::CaptureStdout(); - EXPECT_EXIT(Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in), - ::testing::ExitedWithCode(1), - ""); - output = testing::internal::GetCapturedStdout(); - EXPECT_THAT(output, testing::HasSubstr("search radius < 0,forbidden")); - ofs.close(); - remove("test.out"); -} -/* -TEST_F(SltkAtomInputDeathTest, ConstructorWarning2) -{ - ofs.open("test.out"); - ucell->check_dtau(); - test_atom_in = 1; - ucell->atoms[0].taud[1].x = -0.25; - testing::internal::CaptureStdout(); - EXPECT_EXIT(Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in), - ::testing::ExitedWithCode(1), - ""); - // output = testing::internal::GetCapturedStdout(); - // EXPECT_THAT(output, testing::HasSubstr("dminX<0.0")); - ofs.close(); - remove("test.out"); -} - -TEST_F(SltkAtomInputDeathTest, ConstructorWarning3) -{ - ofs.open("test.out"); - ucell->check_dtau(); - test_atom_in = 1; - ucell->atoms[0].taud[1].y = -0.25; - testing::internal::CaptureStdout(); - EXPECT_EXIT(Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in), - ::testing::ExitedWithCode(1), - ""); - output = testing::internal::GetCapturedStdout(); - EXPECT_THAT(output, testing::HasSubstr("dminY<0.0")); - ofs.close(); - remove("test.out"); -} - -TEST_F(SltkAtomInputDeathTest, ConstructorWarning4) -{ - ofs.open("test.out"); - ucell->check_dtau(); - test_atom_in = 1; - ucell->atoms[0].taud[1].z = -0.25; - testing::internal::CaptureStdout(); - EXPECT_EXIT(Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in), - ::testing::ExitedWithCode(1), - ""); - output = testing::internal::GetCapturedStdout(); - EXPECT_THAT(output, testing::HasSubstr("dminZ<0.0")); - ofs.close(); - remove("test.out"); -}*/ - -TEST_F(SltkAtomInputTest, ConstructorNoExpand) -{ - ofs.open("test.out"); - ucell->check_dtau(); - test_atom_in = 1; - PARAM.input.test_grid = 1; - // this is a bug if radius is too small - // because the expand_flag will be false! - radius = 0; - Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in); - EXPECT_FALSE(Atom_inp.getExpandFlag()); - ofs.close(); - ifs.open("test.out"); - std::string str((std::istreambuf_iterator(ifs)), std::istreambuf_iterator()); - EXPECT_THAT(str, testing::HasSubstr("ntype = 1")); - EXPECT_THAT(str, testing::HasSubstr("Amount(atom number) = 2")); - EXPECT_THAT(str, testing::HasSubstr("Periodic_boundary = 1")); - EXPECT_THAT(str, testing::HasSubstr("Searching radius(lat0) = 0")); - // EXPECT_THAT(str, testing::HasSubstr("CellLength(unit: lat0) = [ 0.707107, 0.707107, 0.707107 ]")); - EXPECT_THAT(str, testing::HasSubstr("min_tau = [ -0.75, 0, 0 ]")); - EXPECT_THAT(str, testing::HasSubstr("max_tau = [ 0, 0.75, 0.75 ]")); - EXPECT_THAT(str, testing::HasSubstr("glayer+ = [ 2, 2, 2 ]")); - EXPECT_THAT(str, testing::HasSubstr("glayer- = [ 0, 0, 0 ]")); - ifs.close(); - remove("test.out"); -} - -TEST_F(SltkAtomInputTest, ConstructorSmallSearchRadius) -{ - ofs.open("test.out"); - ucell->check_dtau(); - test_atom_in = 1; - PARAM.input.test_grid = 1; - radius = 0.5; - Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in); - EXPECT_TRUE(Atom_inp.getExpandFlag()); - ofs.close(); - ifs.open("test.out"); - std::string str((std::istreambuf_iterator(ifs)), std::istreambuf_iterator()); - EXPECT_THAT(str, testing::HasSubstr("ntype = 1")); - EXPECT_THAT(str, testing::HasSubstr("Amount(atom number) = 2")); - EXPECT_THAT(str, testing::HasSubstr("Periodic_boundary = 1")); - EXPECT_THAT(str, testing::HasSubstr("Searching radius(lat0) = 0.5")); - // EXPECT_THAT(str, testing::HasSubstr("CellLength(unit: lat0) = [ 0.707107, 0.707107, 0.707107 ]")); - EXPECT_THAT(str, testing::HasSubstr("min_tau = [ -0.75, 0, 0 ]")); - EXPECT_THAT(str, testing::HasSubstr("max_tau = [ 0, 0.75, 0.75 ]")); - EXPECT_THAT(str, testing::HasSubstr("glayer+ = [ 2, 2, 2 ]")); - EXPECT_THAT(str, testing::HasSubstr("glayer- = [ 2, 2, 2 ]")); - EXPECT_THAT(str, testing::HasSubstr("CellDim = [ 4, 4, 4 ]")); - ifs.close(); - remove("test.out"); -} \ No newline at end of file diff --git a/source/module_cell/module_neighbor/test/sltk_atom_test.cpp b/source/module_cell/module_neighbor/test/sltk_atom_test.cpp index 57e09c9a7c..fb11b93be3 100644 --- a/source/module_cell/module_neighbor/test/sltk_atom_test.cpp +++ b/source/module_cell/module_neighbor/test/sltk_atom_test.cpp @@ -13,9 +13,6 @@ * - FAtom has a member "as", which is a shared_ptr of AdjacentSet * - allocate_AdjacentSet() is a function of FAtom to * allocate "as" - * - FAtom::delete_vector() - * - this function will call AdjacentSet::delete_vector() to - * - delete the box and offset vectors in AdjacentSet * - SetterGetters: * - the setter and getter of FAtom * - including d_x, d_y, d_z, type, natom @@ -27,25 +24,17 @@ class SltkAtomTest : public testing::Test FAtom test; }; -TEST_F(SltkAtomTest, AllocateAdjacentSet) -{ - test.clearAdjacent(); - FAtom test_temp(1.0, 2.0, 3.0, 4, 5, 0, 1, 2); - test.addAdjacent(test_temp); - EXPECT_EQ(test.getAdjacent().front()->getType(), 4); -} - TEST_F(SltkAtomTest, SetterGetters) { FAtom test_temp(1.0, 2.0, 3.0, 4, 5, 0, 1, 2); - EXPECT_DOUBLE_EQ(test_temp.x(), 1.0); - EXPECT_DOUBLE_EQ(test_temp.y(), 2.0); - EXPECT_DOUBLE_EQ(test_temp.z(), 3.0); - EXPECT_EQ(test_temp.getType(), 4); - EXPECT_EQ(test_temp.getNatom(), 5); - EXPECT_EQ(test_temp.getCellX(), 0); - EXPECT_EQ(test_temp.getCellY(), 1); - EXPECT_EQ(test_temp.getCellZ(), 2); + EXPECT_DOUBLE_EQ(test_temp.x, 1.0); + EXPECT_DOUBLE_EQ(test_temp.y, 2.0); + EXPECT_DOUBLE_EQ(test_temp.z, 3.0); + EXPECT_EQ(test_temp.type, 4); + EXPECT_EQ(test_temp.natom, 5); + EXPECT_EQ(test_temp.cell_x, 0); + EXPECT_EQ(test_temp.cell_y, 1); + EXPECT_EQ(test_temp.cell_z, 2); } diff --git a/source/module_cell/module_neighbor/test/sltk_grid_test.cpp b/source/module_cell/module_neighbor/test/sltk_grid_test.cpp index af9492e4bc..e8e3307f98 100644 --- a/source/module_cell/module_neighbor/test/sltk_grid_test.cpp +++ b/source/module_cell/module_neighbor/test/sltk_grid_test.cpp @@ -81,16 +81,14 @@ TEST_F(SltkGridTest, Init) ucell->check_dtau(); test_atom_in = 2; PARAM.input.test_grid = 1; - Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in); Grid LatGrid(PARAM.input.test_grid); - LatGrid.init(ofs, *ucell, Atom_inp); - EXPECT_TRUE(LatGrid.init_cell_flag); - EXPECT_EQ(LatGrid.getCellX(), 11); - EXPECT_EQ(LatGrid.getCellY(), 11); - EXPECT_EQ(LatGrid.getCellZ(), 11); - EXPECT_EQ(LatGrid.getTrueCellX(), 5); - EXPECT_EQ(LatGrid.getTrueCellY(), 5); - EXPECT_EQ(LatGrid.getTrueCellZ(), 5); + LatGrid.init(ofs, *ucell, radius, pbc); + EXPECT_EQ(LatGrid.getGlayerX(), 6); + EXPECT_EQ(LatGrid.getGlayerY(), 6); + EXPECT_EQ(LatGrid.getGlayerZ(), 6); + EXPECT_EQ(LatGrid.getGlayerX_minus(), 5); + EXPECT_EQ(LatGrid.getGlayerY_minus(), 5); + EXPECT_EQ(LatGrid.getGlayerZ_minus(), 5); ofs.close(); remove("test.out"); } @@ -102,33 +100,25 @@ TEST_F(SltkGridTest, InitSmall) test_atom_in = 2; PARAM.input.test_grid = 1; radius = 0.5; - Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in); Grid LatGrid(PARAM.input.test_grid); - LatGrid.setMemberVariables(ofs, Atom_inp); - EXPECT_EQ(LatGrid.pbc, Atom_inp.getBoundary()); + LatGrid.init(ofs, *ucell, radius, pbc); + LatGrid.setMemberVariables(ofs, *ucell); + EXPECT_EQ(LatGrid.pbc, true); EXPECT_TRUE(LatGrid.pbc); - EXPECT_DOUBLE_EQ(LatGrid.sradius2, Atom_inp.getRadius() * Atom_inp.getRadius()); + EXPECT_DOUBLE_EQ(LatGrid.sradius2, radius * radius); EXPECT_DOUBLE_EQ(LatGrid.sradius2, 0.5 * 0.5); - EXPECT_DOUBLE_EQ(LatGrid.sradius, Atom_inp.getRadius()); + EXPECT_DOUBLE_EQ(LatGrid.sradius, radius); EXPECT_DOUBLE_EQ(LatGrid.sradius, 0.5); - + /* // minimal value of x, y, z - EXPECT_DOUBLE_EQ(LatGrid.d_minX, Atom_inp.minX()); - EXPECT_DOUBLE_EQ(LatGrid.d_minY, Atom_inp.minY()); - EXPECT_DOUBLE_EQ(LatGrid.d_minZ, Atom_inp.minZ()); - EXPECT_DOUBLE_EQ(LatGrid.true_cell_x, 2); - EXPECT_DOUBLE_EQ(LatGrid.true_cell_y, 2); - EXPECT_DOUBLE_EQ(LatGrid.true_cell_z, 2); + EXPECT_DOUBLE_EQ(LatGrid.true_cell_x, 1); + EXPECT_DOUBLE_EQ(LatGrid.true_cell_y, 1); + EXPECT_DOUBLE_EQ(LatGrid.true_cell_z, 1); // number of cells in x, y, z - EXPECT_EQ(LatGrid.cell_nx, Atom_inp.getCell_nX()); - EXPECT_EQ(LatGrid.cell_ny, Atom_inp.getCell_nY()); - EXPECT_EQ(LatGrid.cell_nz, Atom_inp.getCell_nZ()); - EXPECT_EQ(LatGrid.cell_nx, 4); - EXPECT_EQ(LatGrid.cell_ny, 4); - EXPECT_EQ(LatGrid.cell_nz, 4); - // init cell flag - EXPECT_TRUE(LatGrid.init_cell_flag); - + EXPECT_EQ(LatGrid.cell_nx, 3); + EXPECT_EQ(LatGrid.cell_ny, 3); + EXPECT_EQ(LatGrid.cell_nz, 3); + */ ofs.close(); remove("test.out"); } diff --git a/source/module_esolver/esolver_lj.cpp b/source/module_esolver/esolver_lj.cpp index 379aaced17..9bc402629e 100644 --- a/source/module_esolver/esolver_lj.cpp +++ b/source/module_esolver/esolver_lj.cpp @@ -89,13 +89,7 @@ void ESolver_LJ::runner(UnitCell& ucell, const int istep) } } #ifdef __MPI - atom_arrange::delete_vector( - GlobalV::ofs_running, - PARAM.inp.search_pbc, - grid_neigh, - ucell, - search_radius, - PARAM.inp.test_atom_input); + grid_neigh.clear_atoms(); #endif } diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp index 9710ec4b26..cfccb887e5 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp @@ -68,13 +68,13 @@ void sparse_format::cal_dH(const UnitCell& ucell, void sparse_format::set_R_range(std::set>& all_R_coor, Grid_Driver& grid) { - const int RminX = int(-grid.getTrueCellX()); - const int RminY = int(-grid.getTrueCellY()); - const int RminZ = int(-grid.getTrueCellZ()); + int RminX = int(-GlobalC::GridD.getGlayerX_minus()); + int RminY = int(-GlobalC::GridD.getGlayerY_minus()); + int RminZ = int(-GlobalC::GridD.getGlayerZ_minus()); - const int Rx = grid.getCellX(); - const int Ry = grid.getCellY(); - const int Rz = grid.getCellZ(); + int Rx = GlobalC::GridD.getGlayerX() + GlobalC::GridD.getGlayerX_minus(); + int Ry = GlobalC::GridD.getGlayerY() + GlobalC::GridD.getGlayerY_minus(); + int Rz = GlobalC::GridD.getGlayerZ() + GlobalC::GridD.getGlayerZ_minus(); for (int ix = 0; ix < Rx; ix++) { diff --git a/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects b/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects index 271c1ac775..af2de33cea 100644 --- a/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects +++ b/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects @@ -70,6 +70,5 @@ ORB_gaunt_table.o\ OBJS_NEIGHBOR=sltk_atom_arrange.o\ sltk_atom.o\ -sltk_atom_input.o\ sltk_grid.o\ sltk_grid_driver.o diff --git a/source/module_io/cal_r_overlap_R.cpp b/source/module_io/cal_r_overlap_R.cpp index b43c181576..894d899637 100644 --- a/source/module_io/cal_r_overlap_R.cpp +++ b/source/module_io/cal_r_overlap_R.cpp @@ -246,13 +246,13 @@ void cal_r_overlap_R::out_rR(const UnitCell& ucell, const int& istep) int step = istep; // set R coor range - int R_minX = int(-GlobalC::GridD.getTrueCellX()); - int R_minY = int(-GlobalC::GridD.getTrueCellY()); - int R_minZ = int(-GlobalC::GridD.getTrueCellZ()); + int R_minX = int(-GlobalC::GridD.getGlayerX_minus()); + int R_minY = int(-GlobalC::GridD.getGlayerY_minus()); + int R_minZ = int(-GlobalC::GridD.getGlayerZ_minus()); - int R_x = GlobalC::GridD.getCellX(); - int R_y = GlobalC::GridD.getCellY(); - int R_z = GlobalC::GridD.getCellZ(); + int R_x = GlobalC::GridD.getGlayerX() + GlobalC::GridD.getGlayerX_minus(); + int R_y = GlobalC::GridD.getGlayerY() + GlobalC::GridD.getGlayerY_minus(); + int R_z = GlobalC::GridD.getGlayerZ() + GlobalC::GridD.getGlayerZ_minus(); std::set> all_R_coor; for (int ix = 0; ix < R_x; ix++) diff --git a/source/module_io/to_wannier90_lcao.cpp b/source/module_io/to_wannier90_lcao.cpp index 72651d6991..9c3c1e37ef 100644 --- a/source/module_io/to_wannier90_lcao.cpp +++ b/source/module_io/to_wannier90_lcao.cpp @@ -305,13 +305,13 @@ void toWannier90_LCAO::initialize_orb_table(const UnitCell& ucell) void toWannier90_LCAO::set_R_coor(const UnitCell& ucell) { - int R_minX = int(-GlobalC::GridD.getTrueCellX()); - int R_minY = int(-GlobalC::GridD.getTrueCellY()); - int R_minZ = int(-GlobalC::GridD.getTrueCellZ()); + int R_minX = int(-GlobalC::GridD.getGlayerX_minus()); + int R_minY = int(-GlobalC::GridD.getGlayerY_minus()); + int R_minZ = int(-GlobalC::GridD.getGlayerZ_minus()); - int R_x = GlobalC::GridD.getCellX(); - int R_y = GlobalC::GridD.getCellY(); - int R_z = GlobalC::GridD.getCellZ(); + int R_x = GlobalC::GridD.getGlayerX() + GlobalC::GridD.getGlayerX_minus(); + int R_y = GlobalC::GridD.getGlayerY() + GlobalC::GridD.getGlayerY_minus(); + int R_z = GlobalC::GridD.getGlayerZ() + GlobalC::GridD.getGlayerZ_minus(); int R_num = R_x * R_y * R_z; R_coor_car.resize(R_num); diff --git a/source/module_md/test/CMakeLists.txt b/source/module_md/test/CMakeLists.txt index f2f4e713b0..0fa7a148d9 100644 --- a/source/module_md/test/CMakeLists.txt +++ b/source/module_md/test/CMakeLists.txt @@ -37,7 +37,6 @@ list(APPEND depend_files ../../module_base/math_integral.cpp ../../module_cell/module_neighbor/sltk_atom_arrange.cpp ../../module_cell/module_neighbor/sltk_atom.cpp - ../../module_cell/module_neighbor/sltk_atom_input.cpp ../../module_cell/module_neighbor/sltk_grid.cpp ../../module_cell/module_neighbor/sltk_grid_driver.cpp ../../module_io/output.cpp diff --git a/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr b/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr index a552d4f600..ff19ad55d4 100644 --- a/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr +++ b/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr @@ -1,16 +1,28 @@ STEP: 0 Matrix Dimension of DM(R): 34 Matrix number of DM(R): 93 --3 1 1 540 +-1 -1 -1 540 -4.46730500e-01 2.90265885e-01 -6.65919095e-02 3.20736205e-02 1.25340655e-01 -2.31073552e-01 -2.31073552e-01 -2.17096384e-01 2.31073552e-01 -2.27857600e-02 9.09946312e-02 9.09946312e-02 3.94660941e-02 -9.09946312e-02 2.90265885e-01 -7.77208948e-02 3.49623849e-02 -1.81562170e-02 -6.48189347e-02 1.70706534e-01 1.70706534e-01 1.12269688e-01 -1.70706534e-01 2.34019833e-02 -8.78615395e-02 -8.78615395e-02 -4.05334240e-02 8.78615395e-02 -6.65919095e-02 3.49623849e-02 -8.97965282e-03 4.90391018e-03 1.71801698e-02 -3.47760262e-02 -3.47760262e-02 -2.97569270e-02 3.47760262e-02 -4.05508826e-03 1.51409429e-02 1.51409429e-02 7.02361890e-03 -1.51409429e-02 3.20736205e-02 -1.81562170e-02 4.90391018e-03 -2.40214415e-03 -9.53387964e-03 2.20810865e-02 2.20810865e-02 1.65131639e-02 -2.20810865e-02 2.74164167e-03 -1.08124682e-02 -1.08124682e-02 -4.74866267e-03 1.08124682e-02 5.08101702e-02 -9.95491140e-02 -9.95491140e-02 9.11909087e-03 2.53788780e-03 2.53788780e-03 2.01168791e-02 1.19719253e-02 1.19719253e-02 1.78039505e-02 1.34997473e-02 6.86525306e-04 -6.86525306e-04 2.00710139e-02 -7.88241731e-03 -7.88241731e-03 2.71836897e-03 6.96401205e-03 6.65332653e-03 -6.65332653e-03 -9.95491140e-02 -9.61307016e-02 9.95491140e-02 2.53788780e-03 3.84928096e-03 -2.53788780e-03 -6.78853114e-03 -3.04120162e-03 3.65770659e-03 9.88504715e-03 -1.34997473e-02 3.92617441e-03 -1.14201355e-02 1.00868915e-02 -4.74654431e-03 4.47145138e-03 -2.15728427e-03 -6.96401205e-03 6.12776236e-03 9.29544937e-03 -9.95491140e-02 9.95491140e-02 5.08101702e-02 2.53788780e-03 -2.53788780e-03 9.11909087e-03 -6.78853114e-03 3.65770659e-03 -2.63942810e-02 -9.88504715e-03 -1.34997473e-02 1.14201355e-02 -5.00114079e-03 1.00868915e-02 4.47145138e-03 -1.44399950e-02 2.15728427e-03 -6.96401205e-03 -9.29544937e-03 -1.42028755e-02 9.11909087e-03 2.53788780e-03 2.53788780e-03 -8.82514067e-05 7.82240681e-05 7.82240681e-05 -4.92340689e-03 -3.05324736e-03 -3.05324736e-03 1.25329970e-04 -3.98965718e-03 3.80846317e-03 -3.80846317e-03 1.13091493e-04 1.92416159e-04 1.92416159e-04 1.91358149e-05 5.76134452e-04 -2.19325430e-04 2.19325430e-04 2.53788780e-03 3.84928096e-03 -2.53788780e-03 7.82240681e-05 -1.26047298e-04 -7.82240681e-05 4.88057902e-03 3.03595419e-03 2.92421677e-03 -8.16061087e-05 3.98965718e-03 -3.91940000e-03 3.90840983e-03 -2.91222329e-04 -4.83533028e-05 -1.64256895e-04 1.78094826e-05 -5.76134452e-04 6.24238455e-05 -2.41137503e-04 2.53788780e-03 -2.53788780e-03 9.11909087e-03 7.82240681e-05 -7.82240681e-05 -8.82514067e-05 4.88057902e-03 2.92421677e-03 2.91587663e-03 8.16061087e-05 3.98965718e-03 -3.90840983e-03 3.96904352e-03 -2.91222329e-04 -1.64256895e-04 -8.43823030e-05 -1.78094826e-05 -5.76134452e-04 2.41137503e-04 -7.76884298e-05 1.25340655e-01 -6.48189347e-02 1.71801698e-02 -9.53387964e-03 6.39105174e-02 -1.10696263e-01 -1.44004181e-02 2.49422558e-02 -2.31073552e-01 1.70706534e-01 -3.47760262e-02 2.20810865e-02 -8.69671403e-02 -8.69671403e-02 8.69671403e-02 3.81033730e-02 3.81033730e-02 -3.81033730e-02 -2.31073552e-01 1.70706534e-01 -3.47760262e-02 2.20810865e-02 -8.69671403e-02 3.35169819e-01 8.69671403e-02 3.81033730e-02 -5.56692551e-02 -3.81033730e-02 -2.17096384e-01 1.12269688e-01 -2.97569270e-02 1.65131639e-02 -1.10696263e-01 1.91731552e-01 2.49422558e-02 -4.32012543e-02 2.31073552e-01 -1.70706534e-01 3.47760262e-02 -2.20810865e-02 8.69671403e-02 8.69671403e-02 -8.69671403e-02 -3.81033730e-02 -3.81033730e-02 3.81033730e-02 -2.27857600e-02 2.34019833e-02 -4.05508826e-03 2.74164167e-03 -1.44004181e-02 2.49422558e-02 3.40901297e-03 -5.90458367e-03 9.09946312e-02 -8.78615395e-02 1.51409429e-02 -1.08124682e-02 3.81033730e-02 3.81033730e-02 -3.81033730e-02 -1.70016634e-02 -1.70016634e-02 1.70016634e-02 9.09946312e-02 -8.78615395e-02 1.51409429e-02 -1.08124682e-02 3.81033730e-02 -5.56692551e-02 -3.81033730e-02 -1.70016634e-02 3.82879364e-03 1.70016634e-02 3.94660941e-02 -4.05334240e-02 7.02361890e-03 -4.74866267e-03 2.49422558e-02 -4.32012543e-02 -5.90458367e-03 1.02270389e-02 -9.09946312e-02 8.78615395e-02 -1.51409429e-02 1.08124682e-02 -3.81033730e-02 -3.81033730e-02 3.81033730e-02 1.70016634e-02 1.70016634e-02 -1.70016634e-02 2.01168791e-02 -6.78853114e-03 -6.78853114e-03 -4.92340689e-03 4.88057902e-03 4.88057902e-03 -2.33366231e-01 -1.42959316e-01 -1.42959316e-01 1.07877997e-04 -1.89783463e-01 1.84466621e-01 -1.84466621e-01 1.04524467e-02 6.47988162e-03 6.47988162e-03 1.64711870e-05 2.78703402e-02 -8.34518149e-03 8.34518149e-03 1.19719253e-02 -3.04120162e-03 3.65770659e-03 -3.05324736e-03 3.03595419e-03 2.92421677e-03 -1.42959316e-01 -8.75669183e-02 -8.75173384e-02 1.05433222e-04 -1.16218161e-01 1.12818040e-01 -1.12926204e-01 6.29096583e-03 3.98241847e-03 4.07789392e-03 -2.30094432e-05 1.70670281e-02 -5.09100583e-03 5.25183836e-03 1.19719253e-02 3.65770659e-03 -2.63942810e-02 -3.05324736e-03 2.92421677e-03 2.91587663e-03 -1.42959316e-01 -8.75173384e-02 -8.72597811e-02 -1.05433222e-04 -1.16218161e-01 1.12926204e-01 -1.13065692e-01 6.29096583e-03 4.07789392e-03 4.04436162e-03 2.30094432e-05 1.70670281e-02 -5.25183836e-03 5.07262085e-03 1.78039505e-02 9.88504715e-03 -9.88504715e-03 1.25329970e-04 -8.16061087e-05 8.16061087e-05 1.07877997e-04 1.05433222e-04 -1.05433222e-04 2.36965169e-04 9.58226515e-06 9.58226514e-06 1.08939449e-04 1.23324095e-04 -1.23324095e-04 1.02367881e-04 -1.91006991e-04 -1.91006991e-04 1.34997473e-02 -1.34997473e-02 -1.34997473e-02 -3.98965718e-03 3.98965718e-03 3.98965718e-03 -1.89783463e-01 -1.16218161e-01 -1.16218161e-01 5.86189719e-02 1.50037001e-01 -1.50037001e-01 8.58346559e-03 5.25627773e-03 5.25627773e-03 5.74991859e-03 -6.78582537e-03 6.78582537e-03 6.86525306e-04 3.92617441e-03 1.14201355e-02 3.80846317e-03 -3.91940000e-03 -3.90840983e-03 1.84466621e-01 1.12818040e-01 1.12926204e-01 9.58226515e-06 1.50037001e-01 -1.45825904e-01 1.45949895e-01 -8.49151503e-03 -5.09100583e-03 -5.01287669e-03 -2.09120600e-06 -2.20334385e-02 6.61140258e-03 -6.50712338e-03 -6.86525306e-04 -1.14201355e-02 -5.00114079e-03 -3.80846317e-03 3.90840983e-03 3.96904352e-03 -1.84466621e-01 -1.12926204e-01 -1.13065692e-01 9.58226514e-06 -1.50037001e-01 1.45949895e-01 -1.45869485e-01 8.49151503e-03 5.01287669e-03 4.98015258e-03 -2.09120600e-06 2.20334385e-02 -6.50712338e-03 6.51045301e-03 2.00710139e-02 1.00868915e-02 1.00868915e-02 1.13091493e-04 -2.91222329e-04 -2.91222329e-04 1.04524467e-02 6.29096583e-03 6.29096583e-03 1.08939449e-04 8.58346559e-03 -8.49151503e-03 8.49151503e-03 -8.34829561e-04 -1.37774951e-04 -1.37774951e-04 1.66332533e-05 -1.21596738e-03 2.58595459e-04 -2.58595459e-04 -7.88241731e-03 -4.74654431e-03 4.47145138e-03 1.92416159e-04 -4.83533028e-05 -1.64256895e-04 6.47988162e-03 3.98241847e-03 4.07789392e-03 1.23324095e-04 5.25627773e-03 -5.09100583e-03 5.01287669e-03 -1.37774951e-04 -2.93458532e-04 -1.58824815e-04 -2.69138959e-05 -7.44624905e-04 3.67881613e-04 -1.50120025e-04 -7.88241731e-03 4.47145138e-03 -1.44399950e-02 1.92416159e-04 -1.64256895e-04 -8.43823030e-05 6.47988162e-03 4.07789392e-03 4.04436162e-03 -1.23324095e-04 5.25627773e-03 -5.01287669e-03 4.98015258e-03 -1.37774951e-04 -1.58824815e-04 -2.96215147e-04 2.69138959e-05 -7.44624905e-04 1.50120025e-04 -4.00575677e-04 2.71836897e-03 -2.15728427e-03 2.15728427e-03 1.91358149e-05 1.78094826e-05 -1.78094826e-05 1.64711870e-05 -2.30094432e-05 2.30094432e-05 1.02367881e-04 -2.09120600e-06 -2.09120600e-06 1.66332533e-05 -2.69138959e-05 2.69138959e-05 1.18537556e-06 4.16848167e-05 4.16848167e-05 6.96401205e-03 -6.96401205e-03 -6.96401205e-03 5.76134452e-04 -5.76134452e-04 -5.76134452e-04 2.78703402e-02 1.70670281e-02 1.70670281e-02 5.74991859e-03 -2.20334385e-02 2.20334385e-02 -1.21596738e-03 -7.44624905e-04 -7.44624905e-04 -2.25860819e-03 9.61306618e-04 -9.61306618e-04 6.65332653e-03 6.12776236e-03 -9.29544937e-03 -2.19325430e-04 6.24238455e-05 2.41137503e-04 -8.34518149e-03 -5.09100583e-03 -5.25183836e-03 -1.91006991e-04 -6.78582537e-03 6.61140258e-03 -6.50712338e-03 2.58595459e-04 3.67881613e-04 1.50120025e-04 4.16848167e-05 9.61306618e-04 -4.83431780e-04 1.34231757e-04 -6.65332653e-03 9.29544937e-03 -1.42028755e-02 2.19325430e-04 -2.41137503e-04 -7.76884298e-05 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