From 4ddec65e92f518c998e2d280a8eabe7939507de1 Mon Sep 17 00:00:00 2001 From: liiutao <74701833+A-006@users.noreply.github.com> Date: Sun, 5 Jan 2025 12:05:01 +0800 Subject: [PATCH 1/3] Refactor:Remove Ucell::update_pos_taud (#5794) * update the update_pos_taud * change func with vector3 update_pos_taud * modify the input format * add unittest for the update_pos_tau * update test for relax_new * add update_vel for ucell * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> --- source/module_cell/atom_spec.h | 9 +- .../test/support/mock_unitcell.cpp | 5 +- source/module_cell/test/unitcell_test.cpp | 2 +- .../module_cell/test/unitcell_test_para.cpp | 36 +- source/module_cell/unitcell.cpp | 59 ---- source/module_cell/unitcell.h | 4 - source/module_cell/update_cell.cpp | 69 ++++ source/module_cell/update_cell.h | 42 +++ source/module_md/md_base.cpp | 5 +- source/module_md/run_md.cpp | 4 +- source/module_relax/relax_new/relax.cpp | 2 +- .../relax_new/test/relax_test.cpp | 84 +++-- .../module_relax/relax_new/test/relax_test.h | 17 - .../relax_new/test/support/result_ref.txt | 317 ------------------ 14 files changed, 220 insertions(+), 435 deletions(-) delete mode 100644 source/module_relax/relax_new/test/support/result_ref.txt diff --git a/source/module_cell/atom_spec.h b/source/module_cell/atom_spec.h index d2deffebf8..00ce14898e 100644 --- a/source/module_cell/atom_spec.h +++ b/source/module_cell/atom_spec.h @@ -22,7 +22,7 @@ class Atom std::vector iw2_new; int nw = 0; // number of local orbitals (l,n,m) of this type - void set_index(void); + void set_index(); int type = 0; // Index of atom type int na = 0; // Number of atoms in this type. @@ -34,8 +34,7 @@ class Atom std::string label = "\0"; // atomic symbol std::vector> tau; // Cartesian coordinates of each atom in this type. - std::vector> - dis; // direct displacements of each atom in this type in current step liuyu modift 2023-03-22 + std::vector> dis; // direct displacements of each atom in this type in current step liuyu modift 2023-03-22 std::vector> taud; // Direct coordinates of each atom in this type. std::vector> vel; // velocities of each atom in this type. std::vector> force; // force acting on each atom in this type. @@ -54,8 +53,8 @@ class Atom void print_Atom(std::ofstream& ofs); void update_force(ModuleBase::matrix& fcs); #ifdef __MPI - void bcast_atom(void); - void bcast_atom2(void); + void bcast_atom(); + void bcast_atom2(); #endif }; diff --git a/source/module_cell/test/support/mock_unitcell.cpp b/source/module_cell/test/support/mock_unitcell.cpp index c335a181a9..c619a1f90a 100644 --- a/source/module_cell/test/support/mock_unitcell.cpp +++ b/source/module_cell/test/support/mock_unitcell.cpp @@ -33,10 +33,7 @@ bool UnitCell::read_atom_positions(std::ifstream& ifpos, std::ofstream& ofs_warning) { return true; } -void UnitCell::update_pos_taud(double* posd_in) {} -void UnitCell::update_pos_taud(const ModuleBase::Vector3* posd_in) {} -void UnitCell::update_vel(const ModuleBase::Vector3* vel_in) {} -void UnitCell::bcast_atoms_tau() {} + bool UnitCell::judge_big_cell() const { return true; } void UnitCell::update_stress(ModuleBase::matrix& scs) {} void UnitCell::update_force(ModuleBase::matrix& fcs) {} diff --git a/source/module_cell/test/unitcell_test.cpp b/source/module_cell/test/unitcell_test.cpp index 90925df62d..738ee8714f 100644 --- a/source/module_cell/test/unitcell_test.cpp +++ b/source/module_cell/test/unitcell_test.cpp @@ -1021,7 +1021,7 @@ TEST_F(UcellTest, UpdateVel) { vel_in[iat].set(iat * 0.1, iat * 0.1, iat * 0.1); } - ucell->update_vel(vel_in); + unitcell::update_vel(vel_in,ucell->ntype,ucell->nat,ucell->atoms); for (int iat = 0; iat < ucell->nat; ++iat) { EXPECT_DOUBLE_EQ(vel_in[iat].x, 0.1 * iat); diff --git a/source/module_cell/test/unitcell_test_para.cpp b/source/module_cell/test/unitcell_test_para.cpp index 11f629d707..a69b7655aa 100644 --- a/source/module_cell/test/unitcell_test_para.cpp +++ b/source/module_cell/test/unitcell_test_para.cpp @@ -153,7 +153,7 @@ TEST_F(UcellTest, UpdatePosTau) } delete[] pos_in; } -TEST_F(UcellTest, UpdatePosTaud) +TEST_F(UcellTest, UpdatePosTaud_pointer) { double* pos_in = new double[ucell->nat * 3]; ModuleBase::Vector3* tmp = new ModuleBase::Vector3[ucell->nat]; @@ -167,7 +167,8 @@ TEST_F(UcellTest, UpdatePosTaud) ucell->iat2iait(iat, &ia, &it); tmp[iat] = ucell->atoms[it].taud[ia]; } - ucell->update_pos_taud(pos_in); + unitcell::update_pos_taud(ucell->lat,pos_in,ucell->ntype, + ucell->nat,ucell->atoms); for (int iat = 0; iat < ucell->nat; ++iat) { int it, ia; @@ -180,6 +181,37 @@ TEST_F(UcellTest, UpdatePosTaud) delete[] pos_in; } +//test update_pos_taud with ModuleBase::Vector3 version +TEST_F(UcellTest, UpdatePosTaud_Vector3) +{ + ModuleBase::Vector3* pos_in = new ModuleBase::Vector3[ucell->nat]; + ModuleBase::Vector3* tmp = new ModuleBase::Vector3[ucell->nat]; + ucell->set_iat2itia(); + for (int iat = 0; iat < ucell->nat; ++iat) + { + for (int ik = 0; ik < 3; ++ik) + { + pos_in[iat][ik] = 0.01; + } + int it=0; + int ia=0; + ucell->iat2iait(iat, &ia, &it); + tmp[iat] = ucell->atoms[it].taud[ia]; + } + unitcell::update_pos_taud(ucell->lat,pos_in,ucell->ntype, + ucell->nat,ucell->atoms); + for (int iat = 0; iat < ucell->nat; ++iat) + { + int it, ia; + ucell->iat2iait(iat, &ia, &it); + for (int ik = 0; ik < 3; ++ik) + { + EXPECT_DOUBLE_EQ(ucell->atoms[it].taud[ia][ik], tmp[iat][ik] + 0.01); + } + } + delete[] tmp; + delete[] pos_in; +} TEST_F(UcellTest, ReadPseudo) { PARAM.input.pseudo_dir = pp_dir; diff --git a/source/module_cell/unitcell.cpp b/source/module_cell/unitcell.cpp index 69ca76df23..3d383c565a 100755 --- a/source/module_cell/unitcell.cpp +++ b/source/module_cell/unitcell.cpp @@ -314,65 +314,6 @@ std::vector> UnitCell::get_constrain() const return constrain; } - - -void UnitCell::update_pos_taud(double* posd_in) { - int iat = 0; - for (int it = 0; it < this->ntype; it++) { - Atom* atom = &this->atoms[it]; - for (int ia = 0; ia < atom->na; ia++) { - for (int ik = 0; ik < 3; ++ik) { - atom->taud[ia][ik] += posd_in[3 * iat + ik]; - atom->dis[ia][ik] = posd_in[3 * iat + ik]; - } - iat++; - } - } - assert(iat == this->nat); - unitcell::periodic_boundary_adjustment(this->atoms,this->latvec, this->ntype); - this->bcast_atoms_tau(); -} - -// posd_in is atomic displacements here liuyu 2023-03-22 -void UnitCell::update_pos_taud(const ModuleBase::Vector3* posd_in) { - int iat = 0; - for (int it = 0; it < this->ntype; it++) { - Atom* atom = &this->atoms[it]; - for (int ia = 0; ia < atom->na; ia++) { - for (int ik = 0; ik < 3; ++ik) { - atom->taud[ia][ik] += posd_in[iat][ik]; - atom->dis[ia][ik] = posd_in[iat][ik]; - } - iat++; - } - } - assert(iat == this->nat); - unitcell::periodic_boundary_adjustment(this->atoms,this->latvec, this->ntype); - this->bcast_atoms_tau(); -} - -void UnitCell::update_vel(const ModuleBase::Vector3* vel_in) { - int iat = 0; - for (int it = 0; it < this->ntype; ++it) { - Atom* atom = &this->atoms[it]; - for (int ia = 0; ia < atom->na; ++ia) { - this->atoms[it].vel[ia] = vel_in[iat]; - ++iat; - } - } - assert(iat == this->nat); -} - - -void UnitCell::bcast_atoms_tau() { -#ifdef __MPI - MPI_Barrier(MPI_COMM_WORLD); - for (int i = 0; i < ntype; i++) { - atoms[i].bcast_atom(); // bcast tau array - } -#endif -} - //============================================================== // Calculate various lattice related quantities for given latvec //============================================================== diff --git a/source/module_cell/unitcell.h b/source/module_cell/unitcell.h index e6f2fa96f0..7b10a18767 100644 --- a/source/module_cell/unitcell.h +++ b/source/module_cell/unitcell.h @@ -200,10 +200,6 @@ class UnitCell { void print_cell(std::ofstream& ofs) const; void print_cell_xyz(const std::string& fn) const; - void update_pos_taud(const ModuleBase::Vector3* posd_in); - void update_pos_taud(double* posd_in); - void update_vel(const ModuleBase::Vector3* vel_in); - void bcast_atoms_tau(); bool judge_big_cell() const; void update_stress(ModuleBase::matrix& scs); // updates stress diff --git a/source/module_cell/update_cell.cpp b/source/module_cell/update_cell.cpp index c4c324ce45..759389b9d8 100644 --- a/source/module_cell/update_cell.cpp +++ b/source/module_cell/update_cell.cpp @@ -374,6 +374,75 @@ void update_pos_tau(const Lattice& lat, bcast_atoms_tau(atoms, ntype); } +void update_pos_taud(const Lattice& lat, + const double* posd_in, + const int ntype, + const int nat, + Atom* atoms) +{ + int iat = 0; + for (int it = 0; it < ntype; it++) + { + Atom* atom = &atoms[it]; + for (int ia = 0; ia < atom->na; ia++) + { + for (int ik = 0; ik < 3; ++ik) + { + atom->taud[ia][ik] += posd_in[3 * iat + ik]; + atom->dis[ia][ik] = posd_in[3 * iat + ik]; + } + iat++; + } + } + assert(iat == nat); + periodic_boundary_adjustment(atoms,lat.latvec,ntype); + bcast_atoms_tau(atoms, ntype); +} + +// posd_in is atomic displacements here liuyu 2023-03-22 +void update_pos_taud(const Lattice& lat, + const ModuleBase::Vector3* posd_in, + const int ntype, + const int nat, + Atom* atoms) +{ + int iat = 0; + for (int it = 0; it < ntype; it++) + { + Atom* atom = &atoms[it]; + for (int ia = 0; ia < atom->na; ia++) + { + for (int ik = 0; ik < 3; ++ik) + { + atom->taud[ia][ik] += posd_in[iat][ik]; + atom->dis[ia][ik] = posd_in[iat][ik]; + } + iat++; + } + } + assert(iat == nat); + periodic_boundary_adjustment(atoms,lat.latvec,ntype); + bcast_atoms_tau(atoms, ntype); +} + +void update_vel(const ModuleBase::Vector3* vel_in, + const int ntype, + const int nat, + Atom* atoms) +{ + int iat = 0; + for (int it = 0; it < ntype; ++it) + { + Atom* atom = &atoms[it]; + for (int ia = 0; ia < atom->na; ++ia) + { + atoms[it].vel[ia] = vel_in[iat]; + ++iat; + } + } + assert(iat == nat); +} + void periodic_boundary_adjustment(Atom* atoms, const ModuleBase::Matrix3& latvec, const int ntype) diff --git a/source/module_cell/update_cell.h b/source/module_cell/update_cell.h index d7105535dc..a13bf58546 100644 --- a/source/module_cell/update_cell.h +++ b/source/module_cell/update_cell.h @@ -48,6 +48,48 @@ namespace unitcell const int ntype, const int nat, Atom* atoms); + + /** + * @brief update the position and tau of the atoms + * + * @param lat: the lattice of the atoms [in] + * @param pos_in: the position of the atoms in direct coordinate system [in] + * @param ntype: the number of types of the atoms [in] + * @param nat: the number of atoms [in] + * @param atoms: the atoms to be updated [out] + */ + void update_pos_taud(const Lattice& lat, + const double* posd_in, + const int ntype, + const int nat, + Atom* atoms); + /** + * @brief update the velocity of the atoms + * + * @param lat: the lattice of the atoms [in] + * @param pos_in: the position of the atoms in direct coordinate system + * in ModuleBase::Vector3 version [in] + * @param ntype: the number of types of the atoms [in] + * @param nat: the number of atoms [in] + * @param atoms: the atoms to be updated [out] + */ + void update_pos_taud(const Lattice& lat, + const ModuleBase::Vector3* posd_in, + const int ntype, + const int nat, + Atom* atoms); + /** + * @brief update the velocity of the atoms + * + * @param vel_in: the velocity of the atoms [in] + * @param ntype: the number of types of the atoms [in] + * @param nat: the number of atoms [in] + * @param atoms: the atoms to be updated [out] + */ + void update_vel(const ModuleBase::Vector3* vel_in, + const int ntype, + const int nat, + Atom* atoms); } // #endif // UPDATE_CELL_H \ No newline at end of file diff --git a/source/module_md/md_base.cpp b/source/module_md/md_base.cpp index 30e344dbe2..8b330927d1 100644 --- a/source/module_md/md_base.cpp +++ b/source/module_md/md_base.cpp @@ -1,11 +1,10 @@ #include "md_base.h" - #include "md_func.h" #ifdef __MPI #include "mpi.h" #endif #include "module_io/print_info.h" - +#include "module_cell/update_cell.h" MD_base::MD_base(const Parameter& param_in, UnitCell& unit_in) : mdp(param_in.mdp), ucell(unit_in) { my_rank = param_in.globalv.myrank; @@ -112,7 +111,7 @@ void MD_base::update_pos() MPI_Bcast(pos, ucell.nat * 3, MPI_DOUBLE, 0, MPI_COMM_WORLD); #endif - ucell.update_pos_taud(pos); + unitcell::update_pos_taud(ucell.lat,pos,ucell.ntype,ucell.nat,ucell.atoms); return; } diff --git a/source/module_md/run_md.cpp b/source/module_md/run_md.cpp index 1f85525979..b82a0c3e69 100644 --- a/source/module_md/run_md.cpp +++ b/source/module_md/run_md.cpp @@ -10,7 +10,7 @@ #include "msst.h" #include "nhchain.h" #include "verlet.h" - +#include "module_cell/update_cell.h" namespace Run_MD { @@ -97,7 +97,7 @@ void md_line(UnitCell& unit_in, ModuleESolver::ESolver* p_esolver, const Paramet if ((mdrun->step_ + mdrun->step_rst_) % param_in.mdp.md_restartfreq == 0) { - unit_in.update_vel(mdrun->vel); + unitcell::update_vel(mdrun->vel,unit_in.ntype,unit_in.nat,unit_in.atoms); std::stringstream file; file << PARAM.globalv.global_stru_dir << "STRU_MD_" << mdrun->step_ + mdrun->step_rst_; // changelog 20240509 diff --git a/source/module_relax/relax_new/relax.cpp b/source/module_relax/relax_new/relax.cpp index 88800c88d8..b6f0560824 100644 --- a/source/module_relax/relax_new/relax.cpp +++ b/source/module_relax/relax_new/relax.cpp @@ -633,7 +633,7 @@ void Relax::move_cell_ions(UnitCell& ucell, const bool is_new_dir) ucell.symm.symmetrize_vec3_nat(move_ion); } - ucell.update_pos_taud(move_ion); + unitcell::update_pos_taud(ucell.lat,move_ion,ucell.ntype,ucell.nat,ucell.atoms); // Print the structure file. ucell.print_tau(); diff --git a/source/module_relax/relax_new/test/relax_test.cpp b/source/module_relax/relax_new/test/relax_test.cpp index 74328026a4..5db3ecde3f 100644 --- a/source/module_relax/relax_new/test/relax_test.cpp +++ b/source/module_relax/relax_new/test/relax_test.cpp @@ -1,4 +1,5 @@ #include "gtest/gtest.h" +#include #define private public #include "module_parameter/parameter.h" #undef private @@ -27,13 +28,13 @@ class Test_SETGRAD : public testing::Test force_in.create(nat,3); stress_in.create(3,3); - force_in(0,0) = 1; force_in(0,1) = 2; force_in(0,2)= 3; - force_in(1,0) = 4; force_in(1,1) = 5; force_in(1,2)= 6; - force_in(2,0) = 7; force_in(2,1) = 8; force_in(2,2)= 9; + force_in(0,0) = 0.1; force_in(0,1) = 0.1; force_in(0,2)= 0.1; + force_in(1,0) = 0; force_in(1,1) = 0.1; force_in(1,2)= 0.1; + force_in(2,0) = 0; force_in(2,1) = 0; force_in(2,2)= 0.1; - stress_in(0,0) = 1; stress_in(0,1) = 2; stress_in(0,2)= 3; - stress_in(1,0) = 4; stress_in(1,1) = 5; stress_in(1,2)= 6; - stress_in(2,0) = 7; stress_in(2,1) = 8; stress_in(2,2)= 9; + stress_in(0,0) = 1; stress_in(0,1) = 1; stress_in(0,2)= 1; + stress_in(1,0) = 0; stress_in(1,1) = 1; stress_in(1,2)= 1; + stress_in(2,0) = 0; stress_in(2,1) = 0; stress_in(2,2)= 1; ucell.ntype = 1; ucell.nat = nat; @@ -46,6 +47,8 @@ class Test_SETGRAD : public testing::Test ucell.iat2ia = new int[nat]; ucell.atoms[0].mbl.resize(nat); ucell.atoms[0].taud.resize(nat); + ucell.atoms[0].tau.resize(nat); + ucell.atoms[0].dis.resize(nat); ucell.lc = new int[3]; ucell.iat2it[0] = 0; @@ -136,14 +139,25 @@ TEST_F(Test_SETGRAD, relax_new) { std::vector result_ref = { - 0,0,0.1709672056,0,0.2849453427,0,0.3989234797,0,0,1.005319517, - 0.01063903455,0.01595855183,0.0212780691,1.026597586,0.03191710366, - 0.03723662093,0.04255613821,1.047875655,1.059181731,0,0,0,1.059181731, - 0,0,0,1.059181731,1.034363264,0.01301504537,0.01952256806, - 0.02603009074,1.060393355,0.03904513611,0.0455526588,0.05206018148, - 1.086423445,1,0,0,0,1,0,0,0,1 + 0, 0, 0.24293434145, + 0, 0.242934341453, 0, + 0, 0, 0, + //paramter for taud + 1.2267616333,0.2267616333,0.22676163333, + 0, 1.2267616333 ,0.2267616333, + 0, 0, 1.22676163333, + // paramter for fisrt time after relaxation + 1.3677603495, 0, 0, + 0, 1.36776034956, 0, + 0, 0, 1.36776034956, + // paramter for second time after relaxation + 1.3677603495 ,0.3633367476,0.36333674766, + 0, 1.3677603495 ,0.36333674766, + 0, 0, 1.3677603495 , + // paramter for third time after relaxation + 1,0,0,0,1,0,0,0,1 + // paramter for fourth time after relaxation }; - for(int i=0;i result_ref= + { + 0.5000000586,0.4999998876,0.009364595811, + 0.9999999281,1.901333279e-07,0.5476035454, + 3.782097706e-07,0.4999999285,0.4770375874, + 0.4999997826,2.072311863e-07,0.477037871, + 0.9999998523,0.9999997866,0.9349574003, + // paramter for taud after first relaxation + 4.006349654,-1.93128788e-07,5.793863639e-07, + -1.93128788e-07,4.006354579,-3.86257576e-07, + 6.757962549e-07,-4.505308366e-07,3.966870038, + // paramter for latvec after first relaxation + 0.5000000566,0.4999998916,0.009177239183, + 0.9999999308,1.832935626e-07,0.5467689737, + 3.647769323e-07,0.4999999311,0.4771204124, + 0.4999997903,1.998879545e-07,0.4771206859, + 0.9999998574,0.9999997943,0.9358136888, + // paramter for taud after second relaxation + 3.999761277,-1.656764727e-07,4.97029418e-07, + -1.656764727e-07,3.999765501,-3.313529453e-07, + 5.797351131e-07,-3.864900754e-07,4.010925071, + // paramter for latvec after second relaxation + 0.500000082,0.4999999574,0.01057784352, + 0.9999999149,1.939640249e-07,0.5455830599, + 3.795967781e-07,0.4999998795,0.4765373919, + 0.4999998037,2.756298268e-07,0.4765374602, + 0.9999998196,0.9999996936,0.9367652445, + // paramter for taud after third relaxation + 4.017733155,-1.420363309e-07,2.637046077e-07, + -1.420364243e-07,4.017735987,3.126225134e-07, + 3.479123171e-07,2.578467568e-07,4.011674933 + // paramter for latvec after third relaxation + }; for(int i=0;i> tmp; - EXPECT_NEAR(tmp,result[i],1e-8); + EXPECT_NEAR(result_ref[i],result[i],1e-8); } } \ No newline at end of file diff --git a/source/module_relax/relax_new/test/relax_test.h b/source/module_relax/relax_new/test/relax_test.h index d60d37adf9..d31da75f07 100644 --- a/source/module_relax/relax_new/test/relax_test.h +++ b/source/module_relax/relax_new/test/relax_test.h @@ -2,7 +2,6 @@ namespace GlobalC { - UnitCell ucell; Structure_Factor sf; ModulePW::PW_Basis* rhopw; } @@ -10,22 +9,6 @@ namespace GlobalC UnitCell::UnitCell(){}; UnitCell::~UnitCell(){}; -void UnitCell::update_pos_taud(double* posd_in) -{ - int iat = 0; - for (int it = 0; it < this->ntype; it++) - { - Atom* atom = &this->atoms[it]; - for (int ia = 0; ia < atom->na; ia++) - { - this->atoms[it].taud[ia].x += posd_in[iat*3]; - this->atoms[it].taud[ia].y += posd_in[iat*3 + 1]; - this->atoms[it].taud[ia].z += posd_in[iat*3 + 2]; - iat++; - } - } - assert(iat == this->nat); -} void UnitCell::print_stru_file(const std::string& fn, const int& nspin, diff --git a/source/module_relax/relax_new/test/support/result_ref.txt b/source/module_relax/relax_new/test/support/result_ref.txt deleted file mode 100644 index 26303ffbe7..0000000000 --- a/source/module_relax/relax_new/test/support/result_ref.txt +++ /dev/null @@ -1,317 +0,0 @@ - 0.5000000586 0.4999998876 0.009364595811 -7.186242751e-08 1.901333279e-07 - 0.5476035454 3.782097706e-07 0.4999999285 0.4770375874 0.4999997826 - 2.072311863e-07 0.477037871 -1.477100701e-07 -2.13401842e-07 0.9349574003 - 4.006349654 -1.93128788e-07 5.793863639e-07 -1.93128788e-07 4.006354579 - -3.86257576e-07 6.757962549e-07 -4.505308366e-07 3.966870038 0.5000000566 - 0.4999998916 0.009177239183 -6.91719752e-08 1.832935626e-07 0.5467689737 - 3.647769323e-07 0.4999999311 0.4771204124 0.4999997903 1.998879545e-07 - 0.4771206859 -1.426137623e-07 -2.057340692e-07 0.9358136888 3.999761277 - -1.656764727e-07 4.97029418e-07 -1.656764727e-07 3.999765501 -3.313529453e-07 - 5.797351131e-07 -3.864900754e-07 4.010925071 0.500000082 0.4999999574 - 0.01057784352 -8.506971788e-08 1.939640249e-07 0.5455830599 3.795967781e-07 - 0.4999998795 0.4765373919 0.4999998037 2.756298268e-07 0.4765374602 - -1.804105264e-07 -3.063789336e-07 0.9367652445 4.017733155 -1.420363309e-07 - 2.637046077e-07 -1.420364243e-07 4.017735987 3.126225134e-07 3.479123171e-07 - 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2.389289613e-07 0.4999993948 0.4761945762 0.5000001068 5.523215029e-07 - 0.4761947837 -1.609340608e-07 -9.075658987e-07 0.9408604141 4.019140238 - -1.613973131e-07 -2.118509339e-07 -1.61397411e-07 4.019143611 -3.698629008e-07 - -1.174535469e-07 -4.196490031e-07 3.97633159 0.4999999179 0.5000000382 - 0.01124954909 -9.116868708e-08 9.148078236e-07 0.5414930781 2.595751101e-07 - 0.4999993985 0.4761990716 0.5000000696 5.603980084e-07 0.4761992773 - -1.559842386e-07 -9.118156285e-07 0.9408600238 4.019139067 -1.493313516e-07 - -1.879337942e-08 -1.49331467e-07 4.01914232 -4.663848559e-07 7.354469946e-08 - -5.151479753e-07 3.976273849 0.4999999179 0.5000000382 0.01124954816 - -9.116819418e-08 9.148073184e-07 0.5414930778 2.595782195e-07 0.4999993985 - 0.4761990723 0.5000000695 5.603992248e-07 0.4761992779 -1.559834931e-07 - -9.118162685e-07 0.9408600237 4.019139067 -1.493295344e-07 -1.876430367e-08 - -1.493296498e-07 4.01914232 -4.663993928e-07 7.357346506e-08 -5.151623581e-07 - 3.97627384 0.4999999122 0.5000000408 0.01124440252 -1.01271068e-07 - 9.154329891e-07 0.5414889614 2.666401844e-07 0.4999993988 0.4762005406 - 0.5000000802 5.608231639e-07 0.476200743 -1.579162967e-07 -9.158313538e-07 - 0.9408663523 4.019152526 -1.468967234e-07 1.408295682e-07 -1.468968582e-07 - 4.019155707 -4.97928983e-07 2.314653502e-07 -5.46360318e-07 3.976248361 - 0.4999998952 0.5000000487 0.01122896549 -1.31579103e-07 9.173098991e-07 - 0.5414766122 2.878258352e-07 0.4999993999 0.4762049456 0.5000001121 - 5.620950109e-07 0.4762051382 -1.637154338e-07 -9.27876422e-07 0.9408853383 - 4.019192903 -1.395982905e-07 6.196111837e-07 -1.395984835e-07 4.019195866 - -5.925177538e-07 7.051410056e-07 -6.399541978e-07 3.976171921 \ No newline at end of file From 8905ddf37b2fe65a1bdd37579edc55c8eb2b114d Mon Sep 17 00:00:00 2001 From: Haozhi Han Date: Sun, 5 Jan 2025 19:49:03 +0800 Subject: [PATCH 2/3] Refactor: refactor the constructors of Psi class (#5761) * remove Psi(const Psi& psi_in, const int nk_in, int nband_in); * fix bug * fix bug * [pre-commit.ci lite] apply automatic fixes * remove device value in psi * update Psi(const Psi& psi_in, const int nk_in, int nband_in) * update get_ngk usage * fix bug about ngk * [pre-commit.ci lite] apply automatic fixes * fix bug * format operator * [pre-commit.ci lite] apply automatic fixes * fix bug * fix bug * fix bug * fix bug * add get_cur_effective_basis func * fix bug * update get_cur_effective_basis * check bugs * update Constructor 8-1 * fix bug * fix bug * fix bug * fix bug maybe * fix bug * check correct * check 1 * fix unit test * fix unit bug * update get_ngk func * remove get-ngk in velocity-pw * fix bug * [pre-commit.ci lite] apply automatic fixes * fix 186_PW_SKG_ALL bug * format source/module_io/unk_overlap_pw.cpp * update Constructor in psi * [pre-commit.ci lite] apply automatic fixes * debug unit test * fix ri test bug * [pre-commit.ci lite] apply automatic fixes * fix psi-ut bug * remove Psi::Psi(T* psi_pointer, const Psi& psi_in, const int nk_in, int nband_in) * remove useless code * update Psi(const Psi& psi_in, const int nk_in, const int nband_in); * remove Psi(const Psi& psi_in, const int nk_in, const int nband_in); * refactor psi code * fix sdft bug * change to get_current_ngk --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> --- source/module_elecstate/cal_dm.h | 13 +- source/module_elecstate/elecstate_pw.cpp | 4 +- .../module_elecstate/elecstate_pw_cal_tau.cpp | 2 +- .../module_elecstate/module_dm/cal_dm_psi.cpp | 16 +- source/module_esolver/esolver_ks_lcao.cpp | 2 +- source/module_esolver/esolver_of.cpp | 6 +- source/module_esolver/esolver_of_tool.cpp | 6 +- source/module_hamilt_general/operator.cpp | 129 ++++++---- source/module_hamilt_general/operator.h | 76 +++--- .../hamilt_pwdft/operator_pw/velocity_pw.cpp | 7 +- .../hamilt_stodft/sto_elecond.cpp | 28 +- .../hamilt_stodft/sto_iter.cpp | 2 +- .../hamilt_stodft/test/test_sto_tool.cpp | 8 +- source/module_hsolver/diago_iter_assist.cpp | 23 +- source/module_hsolver/hsolver_pw.cpp | 46 ++-- .../test/diago_cg_float_test.cpp | 4 +- .../test/diago_cg_real_test.cpp | 4 +- source/module_hsolver/test/diago_cg_test.cpp | 4 +- .../test/diago_david_float_test.cpp | 2 +- .../test/diago_david_real_test.cpp | 2 +- .../module_hsolver/test/diago_david_test.cpp | 2 +- source/module_io/get_pchg_lcao.cpp | 16 +- source/module_io/test/write_wfc_nao_test.cpp | 2 +- source/module_io/unk_overlap_pw.cpp | 241 +++++++++--------- source/module_io/write_dos_lcao.cpp | 10 +- source/module_io/write_proj_band_lcao.cpp | 30 ++- source/module_io/write_vxc_lip.hpp | 17 +- source/module_lr/AX/test/AX_test.cpp | 23 +- .../module_lr/dm_trans/test/dm_trans_test.cpp | 26 +- source/module_lr/esolver_lrtd_lcao.cpp | 12 +- source/module_lr/hamilt_casida.cpp | 17 +- .../ri_benchmark/test/ri_benchmark_test.cpp | 4 +- source/module_lr/utils/lr_util.hpp | 20 +- .../utils/test/lr_util_algorithms_test.cpp | 2 +- source/module_psi/psi.cpp | 214 ++++++++++------ source/module_psi/psi.h | 58 ++--- source/module_psi/test/psi_test.cpp | 51 +--- source/module_ri/exx_lip.hpp | 2 +- 38 files changed, 647 insertions(+), 484 deletions(-) diff --git a/source/module_elecstate/cal_dm.h b/source/module_elecstate/cal_dm.h index 5ac41aab9a..56aad08f3c 100644 --- a/source/module_elecstate/cal_dm.h +++ b/source/module_elecstate/cal_dm.h @@ -27,7 +27,12 @@ inline void cal_dm(const Parallel_Orbitals* ParaV, const ModuleBase::matrix& wg, //dm.fix_k(ik); dm[ik].create(ParaV->ncol, ParaV->nrow); // wg_wfc(ib,iw) = wg[ib] * wfc(ib,iw); - psi::Psi wg_wfc(wfc, 1); + psi::Psi wg_wfc(1, + wfc.get_nbands(), + wfc.get_nbasis(), + wfc.get_nbasis(), + true); + wg_wfc.set_all_psi(wfc.get_pointer(), wg_wfc.size()); int ib_global = 0; for (int ib_local = 0; ib_local < nbands_local; ++ib_local) @@ -41,7 +46,8 @@ inline void cal_dm(const Parallel_Orbitals* ParaV, const ModuleBase::matrix& wg, ModuleBase::WARNING_QUIT("ElecStateLCAO::cal_dm", "please check global2local_col!"); } } - if (ib_global >= wg.nc) continue; + if (ib_global >= wg.nc) { continue; +} const double wg_local = wg(ik, ib_global); double* wg_wfc_pointer = &(wg_wfc(0, ib_local, 0)); BlasConnector::scal(nbasis_local, wg_local, wg_wfc_pointer, 1); @@ -99,7 +105,8 @@ inline void cal_dm(const Parallel_Orbitals* ParaV, const ModuleBase::matrix& wg, ModuleBase::WARNING_QUIT("ElecStateLCAO::cal_dm", "please check global2local_col!"); } } - if (ib_global >= wg.nc) continue; + if (ib_global >= wg.nc) { continue; +} const double wg_local = wg(ik, ib_global); std::complex* wg_wfc_pointer = &(wg_wfc(0, ib_local, 0)); BlasConnector::scal(nbasis_local, wg_local, wg_wfc_pointer, 1); diff --git a/source/module_elecstate/elecstate_pw.cpp b/source/module_elecstate/elecstate_pw.cpp index 5558856289..f55f2ec447 100644 --- a/source/module_elecstate/elecstate_pw.cpp +++ b/source/module_elecstate/elecstate_pw.cpp @@ -183,7 +183,7 @@ void ElecStatePW::rhoBandK(const psi::Psi& psi) this->init_rho_data(); int ik = psi.get_current_k(); - int npw = psi.get_current_nbas(); + int npw = psi.get_current_ngk(); int current_spin = 0; if (PARAM.inp.nspin == 2) { @@ -287,7 +287,7 @@ void ElecStatePW::cal_becsum(const psi::Psi& psi) psi.fix_k(ik); const T* psi_now = psi.get_pointer(); const int currect_spin = this->klist->isk[ik]; - const int npw = psi.get_current_nbas(); + const int npw = psi.get_current_ngk(); // get |beta> if (this->ppcell->nkb > 0) diff --git a/source/module_elecstate/elecstate_pw_cal_tau.cpp b/source/module_elecstate/elecstate_pw_cal_tau.cpp index fd07f834af..ad8c9ce42f 100644 --- a/source/module_elecstate/elecstate_pw_cal_tau.cpp +++ b/source/module_elecstate/elecstate_pw_cal_tau.cpp @@ -15,7 +15,7 @@ void ElecStatePW::cal_tau(const psi::Psi& psi) for (int ik = 0; ik < psi.get_nk(); ++ik) { psi.fix_k(ik); - int npw = psi.get_current_nbas(); + int npw = psi.get_current_ngk(); int current_spin = 0; if (PARAM.inp.nspin == 2) { diff --git a/source/module_elecstate/module_dm/cal_dm_psi.cpp b/source/module_elecstate/module_dm/cal_dm_psi.cpp index 47fbfbf8c3..21d91e5225 100644 --- a/source/module_elecstate/module_dm/cal_dm_psi.cpp +++ b/source/module_elecstate/module_dm/cal_dm_psi.cpp @@ -32,7 +32,14 @@ void cal_dm_psi(const Parallel_Orbitals* ParaV, // dm.fix_k(ik); // dm[ik].create(ParaV->ncol, ParaV->nrow); // wg_wfc(ib,iw) = wg[ib] * wfc(ib,iw); - psi::Psi wg_wfc(wfc, 1); + + psi::Psi wg_wfc(1, + wfc.get_nbands(), + wfc.get_nbasis(), + wfc.get_nbasis(), + true); + wg_wfc.set_all_psi(wfc.get_pointer(), wg_wfc.size()); + int ib_global = 0; for (int ib_local = 0; ib_local < nbands_local; ++ib_local) @@ -89,7 +96,12 @@ void cal_dm_psi(const Parallel_Orbitals* ParaV, // dm.fix_k(ik); //dm[ik].create(ParaV->ncol, ParaV->nrow); // wg_wfc(ib,iw) = wg[ib] * wfc(ib,iw); - psi::Psi> wg_wfc(1, wfc.get_nbands(), wfc.get_nbasis(), nullptr); + psi::Psi> wg_wfc(1, + wfc.get_nbands(), + wfc.get_nbasis(), + wfc.get_nbasis(), + true); + const std::complex* pwfc = wfc.get_pointer(); std::complex* pwg_wfc = wg_wfc.get_pointer(); #ifdef _OPENMP diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index b9fb62e853..8c87cc352b 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -1083,7 +1083,7 @@ void ESolver_KS_LCAO::after_scf(UnitCell& ucell, const int istep) //! initialize the gradients of Etotal with respect to occupation numbers and wfc, //! and set all elements to 0. ModuleBase::matrix dE_dOccNum(this->pelec->wg.nr, this->pelec->wg.nc, true); - psi::Psi dE_dWfc(this->psi->get_nk(), this->psi->get_nbands(), this->psi->get_nbasis()); + psi::Psi dE_dWfc(this->psi->get_nk(), this->psi->get_nbands(), this->psi->get_nbasis(), this->kv.ngk, true); dE_dWfc.zero_out(); double Etotal_RDMFT = this->rdmft_solver.run(dE_dOccNum, dE_dWfc); diff --git a/source/module_esolver/esolver_of.cpp b/source/module_esolver/esolver_of.cpp index fc8d60c6d0..eb86e8f6ef 100644 --- a/source/module_esolver/esolver_of.cpp +++ b/source/module_esolver/esolver_of.cpp @@ -222,7 +222,11 @@ void ESolver_OF::before_opt(const int istep, UnitCell& ucell) // Refresh the arrays delete this->psi_; - this->psi_ = new psi::Psi(1, PARAM.inp.nspin, this->pw_rho->nrxx); + this->psi_ = new psi::Psi(1, + PARAM.inp.nspin, + this->pw_rho->nrxx, + this->pw_rho->nrxx, + true); for (int is = 0; is < PARAM.inp.nspin; ++is) { this->pphi_[is] = this->psi_->get_pointer(is); diff --git a/source/module_esolver/esolver_of_tool.cpp b/source/module_esolver/esolver_of_tool.cpp index 750598ab2e..e430347215 100644 --- a/source/module_esolver/esolver_of_tool.cpp +++ b/source/module_esolver/esolver_of_tool.cpp @@ -71,7 +71,11 @@ void ESolver_OF::init_elecstate(UnitCell& ucell) void ESolver_OF::allocate_array() { // Initialize the "wavefunction", which is sqrt(rho) - this->psi_ = new psi::Psi(1, PARAM.inp.nspin, this->pw_rho->nrxx); + this->psi_ = new psi::Psi(1, + PARAM.inp.nspin, + this->pw_rho->nrxx, + this->pw_rho->nrxx, + true); ModuleBase::Memory::record("OFDFT::Psi", sizeof(double) * PARAM.inp.nspin * this->pw_rho->nrxx); this->pphi_ = new double*[PARAM.inp.nspin]; for (int is = 0; is < PARAM.inp.nspin; ++is) diff --git a/source/module_hamilt_general/operator.cpp b/source/module_hamilt_general/operator.cpp index a99e813e01..008d5e30e3 100644 --- a/source/module_hamilt_general/operator.cpp +++ b/source/module_hamilt_general/operator.cpp @@ -4,28 +4,31 @@ using namespace hamilt; - -template -Operator::Operator(){} - -template -Operator::~Operator() +template +Operator::Operator() { - if(this->hpsi != nullptr) { delete this->hpsi; } + +template +Operator::~Operator() +{ + if (this->hpsi != nullptr) + { + delete this->hpsi; + } Operator* last = this->next_op; Operator* last_sub = this->next_sub_op; - while(last != nullptr || last_sub != nullptr) + while (last != nullptr || last_sub != nullptr) { - if(last_sub != nullptr) - {//delete sub_chain first + if (last_sub != nullptr) + { // delete sub_chain first Operator* node_delete = last_sub; last_sub = last_sub->next_sub_op; node_delete->next_sub_op = nullptr; delete node_delete; } else - {//delete main chain if sub_chain is deleted + { // delete main chain if sub_chain is deleted Operator* node_delete = last; last_sub = last->next_sub_op; node_delete->next_sub_op = nullptr; @@ -36,7 +39,7 @@ Operator::~Operator() } } -template +template typename Operator::hpsi_info Operator::hPsi(hpsi_info& input) const { using syncmem_op = base_device::memory::synchronize_memory_op; @@ -46,37 +49,51 @@ typename Operator::hpsi_info Operator::hPsi(hpsi_info& inp T* tmhpsi = this->get_hpsi(input); const T* tmpsi_in = std::get<0>(psi_info); - //if range in hpsi_info is illegal, the first return of to_range() would be nullptr + // if range in hpsi_info is illegal, the first return of to_range() would be nullptr if (tmpsi_in == nullptr) { ModuleBase::WARNING_QUIT("Operator", "please choose correct range of psi for hPsi()!"); } - //if in_place, copy temporary hpsi to target hpsi_pointer, then delete hpsi and new a wrapper for return + // if in_place, copy temporary hpsi to target hpsi_pointer, then delete hpsi and new a wrapper for return T* hpsi_pointer = std::get<2>(input); if (this->in_place) { // ModuleBase::GlobalFunc::COPYARRAY(this->hpsi->get_pointer(), hpsi_pointer, this->hpsi->size()); syncmem_op()(this->ctx, this->ctx, hpsi_pointer, this->hpsi->get_pointer(), this->hpsi->size()); delete this->hpsi; - this->hpsi = new psi::Psi(hpsi_pointer, *psi_input, 1, nbands / psi_input->npol); + this->hpsi = new psi::Psi(hpsi_pointer, + 1, + nbands / psi_input->npol, + psi_input->get_nbasis(), + psi_input->get_nbasis(), + true); } auto call_act = [&, this](const Operator* op, const bool& is_first_node) -> void { - // a "psi" with the bands of needed range - psi::Psi psi_wrapper(const_cast(tmpsi_in), 1, nbands, psi_input->get_nbasis(), true); - - + psi::Psi psi_wrapper(const_cast(tmpsi_in), + 1, + nbands, + psi_input->get_nbasis(), + psi_input->get_nbasis(), + true); + switch (op->get_act_type()) { case 2: op->act(psi_wrapper, *this->hpsi, nbands); break; default: - op->act(nbands, psi_input->get_nbasis(), psi_input->npol, tmpsi_in, this->hpsi->get_pointer(), psi_input->get_ngk(op->ik), is_first_node); + op->act(nbands, + psi_input->get_nbasis(), + psi_input->npol, + tmpsi_in, + this->hpsi->get_pointer(), + psi_input->get_current_nbas(), + is_first_node); break; } - }; + }; ModuleBase::timer::tick("Operator", "hPsi"); call_act(this, true); // first node @@ -91,39 +108,43 @@ typename Operator::hpsi_info Operator::hPsi(hpsi_info& inp return hpsi_info(this->hpsi, psi::Range(1, 0, 0, nbands / psi_input->npol), hpsi_pointer); } - -template -void Operator::init(const int ik_in) +template +void Operator::init(const int ik_in) { this->ik = ik_in; - if(this->next_op != nullptr) { + if (this->next_op != nullptr) + { this->next_op->init(ik_in); } } -template -void Operator::add(Operator* next) +template +void Operator::add(Operator* next) { - if(next==nullptr) { return; -} + if (next == nullptr) + { + return; + } next->is_first_node = false; - if(next->next_op != nullptr) { this->add(next->next_op); -} + if (next->next_op != nullptr) + { + this->add(next->next_op); + } Operator* last = this; - //loop to end of the chain - while(last->next_op != nullptr) + // loop to end of the chain + while (last->next_op != nullptr) { - if(next->cal_type==last->cal_type) + if (next->cal_type == last->cal_type) { break; } last = last->next_op; } - if(next->cal_type == last->cal_type) + if (next->cal_type == last->cal_type) { - //insert next to sub chain of current node + // insert next to sub chain of current node Operator* sub_last = last; - while(sub_last->next_sub_op != nullptr) + while (sub_last->next_sub_op != nullptr) { sub_last = sub_last->next_sub_op; } @@ -136,34 +157,45 @@ void Operator::add(Operator* next) } } -template +template T* Operator::get_hpsi(const hpsi_info& info) const { const int nbands_range = (std::get<1>(info).range_2 - std::get<1>(info).range_1 + 1); - //in_place call of hPsi, hpsi inputs as new psi, - //create a new hpsi and delete old hpsi later + // in_place call of hPsi, hpsi inputs as new psi, + // create a new hpsi and delete old hpsi later T* hpsi_pointer = std::get<2>(info); const T* psi_pointer = std::get<0>(info)->get_pointer(); - if(this->hpsi != nullptr) + if (this->hpsi != nullptr) { delete this->hpsi; this->hpsi = nullptr; } - if(!hpsi_pointer) + if (!hpsi_pointer) { ModuleBase::WARNING_QUIT("Operator::hPsi", "hpsi_pointer can not be nullptr"); } - else if(hpsi_pointer == psi_pointer) + else if (hpsi_pointer == psi_pointer) { this->in_place = true; - this->hpsi = new psi::Psi(std::get<0>(info)[0], 1, nbands_range); + // this->hpsi = new psi::Psi(std::get<0>(info)[0], 1, nbands_range); + this->hpsi = new psi::Psi(1, + nbands_range, + std::get<0>(info)->get_nbasis(), + std::get<0>(info)->get_nbasis(), + true); } else { this->in_place = false; - this->hpsi = new psi::Psi(hpsi_pointer, std::get<0>(info)[0], 1, nbands_range); + + this->hpsi = new psi::Psi(hpsi_pointer, + 1, + nbands_range, + std::get<0>(info)->get_nbasis(), + std::get<0>(info)->get_nbasis(), + true); } - + hpsi_pointer = this->hpsi->get_pointer(); size_t total_hpsi_size = nbands_range * this->hpsi->get_nbasis(); // ModuleBase::GlobalFunc::ZEROS(hpsi_pointer, total_hpsi_size); @@ -172,7 +204,8 @@ T* Operator::get_hpsi(const hpsi_info& info) const return hpsi_pointer; } -namespace hamilt { +namespace hamilt +{ template class Operator; template class Operator, base_device::DEVICE_CPU>; template class Operator; @@ -183,4 +216,4 @@ template class Operator, base_device::DEVICE_GPU>; template class Operator; template class Operator, base_device::DEVICE_GPU>; #endif -} +} // namespace hamilt diff --git a/source/module_hamilt_general/operator.h b/source/module_hamilt_general/operator.h index 6cf29122fe..80ed065ccc 100644 --- a/source/module_hamilt_general/operator.h +++ b/source/module_hamilt_general/operator.h @@ -1,19 +1,19 @@ #ifndef OPERATOR_H #define OPERATOR_H -#include - #include "module_base/global_function.h" #include "module_base/tool_quit.h" #include "module_psi/psi.h" +#include + namespace hamilt { enum class calculation_type { no, - pw_ekinetic, + pw_ekinetic, pw_nonlocal, pw_veff, pw_meta, @@ -28,49 +28,54 @@ enum class calculation_type lcao_tddft_velocity, }; -// Basic class for operator module, +// Basic class for operator module, // it is designed for "O|psi>" and "" // Operator "O" might have several different types, which should be calculated one by one. // In basic class , function add() is designed for combine all operators together with a chain. template class Operator { - public: + public: Operator(); virtual ~Operator(); - //this is the core function for Operator - // do H|psi> from input |psi> , + // this is the core function for Operator + // do H|psi> from input |psi> , /// as default, different operators donate hPsi independently - /// run this->act function for the first operator and run all act() for other nodes in chain table + /// run this->act function for the first operator and run all act() for other nodes in chain table /// if this procedure is not suitable for your operator, just override this function. - /// output of hpsi would be first member of the returned tuple + /// output of hpsi would be first member of the returned tuple typedef std::tuple*, const psi::Range, T*> hpsi_info; - virtual hpsi_info hPsi(hpsi_info& input)const; + + virtual hpsi_info hPsi(hpsi_info& input) const; virtual void init(const int ik_in); virtual void add(Operator* next); - virtual int get_ik() const { return this->ik; } + virtual int get_ik() const + { + return this->ik; + } - ///do operation : |hpsi_choosed> = V|psi_choosed> - ///V is the target operator act on choosed psi, the consequence should be added to choosed hpsi - /// interface type 1: pointer-only (default) - /// @note PW: nbasis = max_npw * npol, nbands = nband * npol, npol = npol. Strange but PAY ATTENTION!!! + /// do operation : |hpsi_choosed> = V|psi_choosed> + /// V is the target operator act on choosed psi, the consequence should be added to choosed hpsi + /// interface type 1: pointer-only (default) + /// @note PW: nbasis = max_npw * npol, nbands = nband * npol, npol = npol. Strange but PAY ATTENTION!!! virtual void act(const int nbands, - const int nbasis, - const int npol, - const T* tmpsi_in, - T* tmhpsi, - const int ngk_ik = 0, - const bool is_first_node = false)const {}; + const int nbasis, + const int npol, + const T* tmpsi_in, + T* tmhpsi, + const int ngk_ik = 0, + const bool is_first_node = false) const {}; /// developer-friendly interfaces for act() function /// interface type 2: input and change the Psi-type HPsi // virtual void act(const psi::Psi& psi_in, psi::Psi& psi_out) const {}; virtual void act(const psi::Psi& psi_in, psi::Psi& psi_out, const int nbands) const {}; + /// interface type 3: return a Psi-type HPsi // virtual psi::Psi act(const psi::Psi& psi_in) const { return psi_in; }; @@ -78,36 +83,41 @@ class Operator /// type 1 (default): pointer-only /// act(const T* psi_in, T* psi_out) - /// type 2: use the `Psi`class + /// type 2: use the `Psi`class /// act(const Psi& psi_in, Psi& psi_out) - int get_act_type() const { return this->act_type; } -protected: + int get_act_type() const + { + return this->act_type; + } + + protected: int ik = 0; - int act_type = 1; ///< determine which act() interface would be called in hPsi() + int act_type = 1; ///< determine which act() interface would be called in hPsi() mutable bool in_place = false; - //calculation type, only different type can be in main chain table + // calculation type, only different type can be in main chain table enum calculation_type cal_type; Operator* next_sub_op = nullptr; bool is_first_node = true; - //if this Operator is first node in chain table, hpsi would not be empty + // if this Operator is first node in chain table, hpsi would not be empty mutable psi::Psi* hpsi = nullptr; /*This function would analyze hpsi_info and choose how to arrange hpsi storage In hpsi_info, if the third parameter hpsi_pointer is set, which indicates memory of hpsi is arranged by developer; - if hpsi_pointer is not set(nullptr), which indicates memory of hpsi is arranged by Operator, this case is rare. + if hpsi_pointer is not set(nullptr), which indicates memory of hpsi is arranged by Operator, this case is rare. two cases would occurred: - 1. hpsi_pointer != nullptr && psi_pointer == hpsi_pointer , psi would be replaced by hpsi, hpsi need a temporary memory - 2. hpsi_pointer != nullptr && psi_pointer != hpsi_pointer , this is the commonly case + 1. hpsi_pointer != nullptr && psi_pointer == hpsi_pointer , psi would be replaced by hpsi, hpsi need a temporary + memory + 2. hpsi_pointer != nullptr && psi_pointer != hpsi_pointer , this is the commonly case */ - T* get_hpsi(const hpsi_info& info)const; + T* get_hpsi(const hpsi_info& info) const; - Device *ctx = {}; + Device* ctx = {}; using set_memory_op = base_device::memory::set_memory_op; }; -}//end namespace hamilt +} // end namespace hamilt #endif \ No newline at end of file diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp index 412534df6a..f49a9b6702 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp @@ -23,7 +23,8 @@ Velocity::Velocity this->ucell = ucell_in; this->nonlocal = nonlocal_in; this->tpiba = ucell_in -> tpiba; - if(this->nonlocal) this->ppcell->initgradq_vnl(*this->ucell); + if(this->nonlocal) { this->ppcell->initgradq_vnl(*this->ucell); +} } void Velocity::init(const int ik_in) @@ -47,7 +48,9 @@ void Velocity::act ) const { ModuleBase::timer::tick("Operator", "Velocity"); - const int npw = psi_in->get_ngk(this->ik); + + const int npw = psi_in->get_current_nbas(); + const int max_npw = psi_in->get_nbasis() / psi_in->npol; const int npol = psi_in->npol; const std::complex* tmpsi_in = psi0; diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp index 8692a586ee..c0e5d61d3f 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp @@ -172,9 +172,9 @@ void Sto_EleCond::cal_jmatrix(const psi::Psi>& kspsi_all, const int allbands = bandinfo[5]; const int dim_jmatrix = perbands_ks * allbands_sto + perbands_sto * allbands; - psi::Psi> right_hchi(1, perbands_sto, npwx, p_kv->ngk.data()); - psi::Psi> f_rightchi(1, perbands_sto, npwx, p_kv->ngk.data()); - psi::Psi> f_right_hchi(1, perbands_sto, npwx, p_kv->ngk.data()); + psi::Psi> right_hchi(1, perbands_sto, npwx, npw, true); + psi::Psi> f_rightchi(1, perbands_sto, npwx, npw, true); + psi::Psi> f_right_hchi(1, perbands_sto, npwx, npw, true); this->p_hamilt_sto->hPsi(leftchi.get_pointer(), left_hchi.get_pointer(), perbands_sto); this->p_hamilt_sto->hPsi(rightchi.get_pointer(), right_hchi.get_pointer(), perbands_sto); @@ -206,8 +206,8 @@ void Sto_EleCond::cal_jmatrix(const psi::Psi>& kspsi_all, } #endif - psi::Psi> f_batch_vchi(1, bsize_psi * ndim, npwx, p_kv->ngk.data()); - psi::Psi> f_batch_vhchi(1, bsize_psi * ndim, npwx, p_kv->ngk.data()); + psi::Psi> f_batch_vchi(1, bsize_psi * ndim, npwx, npw, true); + psi::Psi> f_batch_vhchi(1, bsize_psi * ndim, npwx, npw, true); std::vector> tmpj(ndim * allbands_sto * perbands_sto); // 1. (<\psi|J|\chi>)^T @@ -663,19 +663,19 @@ void Sto_EleCond::sKG(const int& smear_type, //----------------------------------------------------------- //------------------- allocate ------------------------- size_t ks_memory_cost = perbands_ks * npwx * sizeof(std::complex); - psi::Psi> kspsi(1, perbands_ks, npwx, p_kv->ngk.data()); - psi::Psi> vkspsi(1, perbands_ks * ndim, npwx, p_kv->ngk.data()); + psi::Psi> kspsi(1, perbands_ks, npwx, npw, true); + psi::Psi> vkspsi(1, perbands_ks * ndim, npwx, npw, true); std::vector> expmtmf_fact(perbands_ks), expmtf_fact(perbands_ks); - psi::Psi> f_kspsi(1, perbands_ks, npwx, p_kv->ngk.data()); + psi::Psi> f_kspsi(1, perbands_ks, npwx, npw, true); ModuleBase::Memory::record("SDFT::kspsi", ks_memory_cost); - psi::Psi> f_vkspsi(1, perbands_ks * ndim, npwx, p_kv->ngk.data()); + psi::Psi> f_vkspsi(1, perbands_ks * ndim, npwx, npw, true); ModuleBase::Memory::record("SDFT::vkspsi", ks_memory_cost); psi::Psi>* kspsi_all = &f_kspsi; size_t sto_memory_cost = perbands_sto * npwx * sizeof(std::complex); - psi::Psi> sfchi(1, perbands_sto, npwx, p_kv->ngk.data()); + psi::Psi> sfchi(1, perbands_sto, npwx, npw, true); ModuleBase::Memory::record("SDFT::sfchi", sto_memory_cost); - psi::Psi> smfchi(1, perbands_sto, npwx, p_kv->ngk.data()); + psi::Psi> smfchi(1, perbands_sto, npwx, npw, true); ModuleBase::Memory::record("SDFT::smfchi", sto_memory_cost); #ifdef __MPI psi::Psi> chi_all, hchi_all, psi_all; @@ -702,8 +702,8 @@ void Sto_EleCond::sKG(const int& smear_type, const int nbatch_psi = npart_sto; const int bsize_psi = ceil(double(perbands_sto) / nbatch_psi); - psi::Psi> batch_vchi(1, bsize_psi * ndim, npwx, p_kv->ngk.data()); - psi::Psi> batch_vhchi(1, bsize_psi * ndim, npwx, p_kv->ngk.data()); + psi::Psi> batch_vchi(1, bsize_psi * ndim, npwx, npw, true); + psi::Psi> batch_vhchi(1, bsize_psi * ndim, npwx, npw, true); ModuleBase::Memory::record("SDFT::batchjpsi", 3 * bsize_psi * ndim * npwx * sizeof(std::complex)); //------------------- sqrt(f)|psi> sqrt(1-f)|psi> --------------- @@ -781,7 +781,7 @@ void Sto_EleCond::sKG(const int& smear_type, std::vector> j1r(ndim * dim_jmatrix), j2r(ndim * dim_jmatrix); ModuleBase::Memory::record("SDFT::j1r", sizeof(std::complex) * ndim * dim_jmatrix); ModuleBase::Memory::record("SDFT::j2r", sizeof(std::complex) * ndim * dim_jmatrix); - psi::Psi> tmphchil(1, perbands_sto, npwx, p_kv->ngk.data()); + psi::Psi> tmphchil(1, perbands_sto, npwx, npw, true); ModuleBase::Memory::record("SDFT::tmphchil/r", sto_memory_cost * 2); //------------------------ t loop -------------------------- diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp index bcfbd2da61..ec4aa26c1c 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp @@ -60,7 +60,7 @@ void Stochastic_Iter::orthog(const int& ik, psi::Psi& psi, if (PARAM.inp.nbands > 0) { const int nchipk = stowf.nchip[ik]; - const int npw = psi.get_current_nbas(); + const int npw = psi.get_current_ngk(); const int npwx = psi.get_nbasis(); stowf.chi0->fix_k(ik); stowf.chiortho->fix_k(ik); diff --git a/source/module_hamilt_pw/hamilt_stodft/test/test_sto_tool.cpp b/source/module_hamilt_pw/hamilt_stodft/test/test_sto_tool.cpp index 2e429dfa3f..f343c93c81 100644 --- a/source/module_hamilt_pw/hamilt_stodft/test/test_sto_tool.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/test/test_sto_tool.cpp @@ -68,8 +68,8 @@ TEST_F(TestStoTool, parallel_distribution) TEST_F(TestStoTool, convert_psi) { - psi::Psi> psi_in(1, 1, 10); - psi::Psi> psi_out(1, 1, 10); + psi::Psi> psi_in(1, 1, 10, 10, true); + psi::Psi> psi_out(1, 1, 10, 10, true); for (int i = 0; i < 10; ++i) { psi_in.get_pointer()[i] = std::complex(i, i); @@ -83,8 +83,8 @@ TEST_F(TestStoTool, convert_psi) TEST_F(TestStoTool, gatherchi) { - psi::Psi> chi(1, 1, 10); - psi::Psi> chi_all(1, 1, 10); + psi::Psi> chi(1, 1, 10, 10, true); + psi::Psi> chi_all(1, 1, 10, 10, true); int npwx = 10; int nrecv_sto[4] = {1, 2, 3, 4}; int displs_sto[4] = {0, 1, 3, 6}; diff --git a/source/module_hsolver/diago_iter_assist.cpp b/source/module_hsolver/diago_iter_assist.cpp index 5ec443ab4e..bdb60ffaff 100644 --- a/source/module_hsolver/diago_iter_assist.cpp +++ b/source/module_hsolver/diago_iter_assist.cpp @@ -49,7 +49,7 @@ void DiagoIterAssist::diagH_subspace(const hamilt::Hamilt* setmem_complex_op()(ctx, scc, 0, nstart * nstart); setmem_complex_op()(ctx, vcc, 0, nstart * nstart); - const int dmin = psi.get_current_nbas(); + const int dmin = psi.get_current_ngk(); const int dmax = psi.get_nbasis(); T* temp = nullptr; @@ -167,7 +167,7 @@ void DiagoIterAssist::diagH_subspace_init(hamilt::Hamilt* const int nstart = psi_nr; const int n_band = evc.get_nbands(); const int dmax = evc.get_nbasis(); - const int dmin = evc.get_current_nbas(); + const int dmin = evc.get_current_ngk(); // skip the diagonalization if the operators are not allocated if (pHamilt->ops == nullptr) @@ -199,7 +199,8 @@ void DiagoIterAssist::diagH_subspace_init(hamilt::Hamilt* if (base_device::get_device_type(ctx) == base_device::GpuDevice) { - psi::Psi psi_temp(1, 1, psi_nc, &evc.get_ngk(0)); + psi::Psi psi_temp(1, 1, psi_nc, dmin, true); + T* ppsi = psi_temp.get_pointer(); // hpsi and spsi share the temp space T* temp = nullptr; @@ -212,7 +213,7 @@ void DiagoIterAssist::diagH_subspace_init(hamilt::Hamilt* { // psi_temp is one band psi, psi is all bands psi, the range always is 1 for the only band in psi_temp syncmem_complex_op()(ctx, ctx, ppsi, psi + i * psi_nc, psi_nc); - psi::Range band_by_band_range(1, 0, 0, 0); + psi::Range band_by_band_range(true, 0, 0, 0); hpsi_info hpsi_in(&psi_temp, band_by_band_range, hpsi); // H|Psi> to get hpsi for target band @@ -246,7 +247,8 @@ void DiagoIterAssist::diagH_subspace_init(hamilt::Hamilt* } else if (base_device::get_device_type(ctx) == base_device::CpuDevice) { - psi::Psi psi_temp(1, nstart, psi_nc, &evc.get_ngk(0)); + psi::Psi psi_temp(1, nstart, psi_nc, dmin, true); + T* ppsi = psi_temp.get_pointer(); syncmem_complex_op()(ctx, ctx, ppsi, psi, psi_temp.size()); // hpsi and spsi share the temp space @@ -256,7 +258,7 @@ void DiagoIterAssist::diagH_subspace_init(hamilt::Hamilt* T* hpsi = temp; // do hPsi for all bands - psi::Range all_bands_range(1, 0, 0, nstart - 1); + psi::Range all_bands_range(true, 0, 0, nstart - 1); hpsi_info hpsi_in(&psi_temp, all_bands_range, hpsi); pHamilt->ops->hPsi(hpsi_in); @@ -264,7 +266,7 @@ void DiagoIterAssist::diagH_subspace_init(hamilt::Hamilt* T* spsi = temp; // do sPsi for all bands - pHamilt->sPsi(ppsi, spsi, psi_temp.get_nbasis(), psi_temp.get_current_nbas(), psi_temp.get_nbands()); + pHamilt->sPsi(ppsi, spsi, psi_temp.get_nbasis(), psi_temp.get_nbasis(), psi_temp.get_nbands()); gemm_op()(ctx, 'C', 'N', nstart, nstart, dmin, &one, ppsi, dmax, spsi, dmax, &zero, scc, nstart); delmem_complex_op()(ctx, temp); @@ -423,7 +425,7 @@ void DiagoIterAssist::cal_hs_subspace(const hamilt::Hamilt setmem_complex_op()(ctx, hcc, 0, nstart * nstart); setmem_complex_op()(ctx, scc, 0, nstart * nstart); - const int dmin = psi.get_current_nbas(); + const int dmin = psi.get_current_ngk(); const int dmax = psi.get_nbasis(); T* temp = nullptr; @@ -549,7 +551,7 @@ void DiagoIterAssist::diag_subspace_psi(const T* hcc, DiagoIterAssist::diagH_LAPACK(nstart, nstart, hcc, scc, nstart, en, vcc); { // code block to calculate tar_mat - const int dmin = evc.get_current_nbas(); + const int dmin = evc.get_current_ngk(); const int dmax = evc.get_nbasis(); T* temp = nullptr; resmem_complex_op()(ctx, temp, nstart * dmax, "DiagSub::temp"); @@ -586,8 +588,9 @@ bool DiagoIterAssist::test_exit_cond(const int& ntry, const int& notc //================================================================ bool scf = true; - if (PARAM.inp.calculation == "nscf") + if (PARAM.inp.calculation == "nscf") { scf = false; +} // If ntry <=5, try to do it better, if ntry > 5, exit. const bool f1 = (ntry <= 5); diff --git a/source/module_hsolver/hsolver_pw.cpp b/source/module_hsolver/hsolver_pw.cpp index 0c1ad2e8b8..dbfca81061 100644 --- a/source/module_hsolver/hsolver_pw.cpp +++ b/source/module_hsolver/hsolver_pw.cpp @@ -310,7 +310,11 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, #endif /// solve eigenvector and eigenvalue for H(k) - this->hamiltSolvePsiK(pHamilt, psi, precondition, eigenvalues.data() + ik * psi.get_nbands(), this->wfc_basis->nks); + this->hamiltSolvePsiK(pHamilt, + psi, + precondition, + eigenvalues.data() + ik * psi.get_nbands(), + this->wfc_basis->nks); if (skip_charge) { @@ -370,18 +374,12 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, const diag_comm_info comm_info = {this->rank_in_pool, this->nproc_in_pool}; #endif - auto ngk_pointer = psi.get_ngk_pointer(); - - std::vector ngk_vector(nk_nums, 0); - for (int i = 0; i < nk_nums; i++) - { - ngk_vector[i] = ngk_pointer[i]; - } + const int cur_nbasis = psi.get_current_nbas(); if (this->method == "cg") { // wrap the subspace_func into a lambda function - auto subspace_func = [hm, ngk_vector](const ct::Tensor& psi_in, ct::Tensor& psi_out) { + auto subspace_func = [hm, cur_nbasis](const ct::Tensor& psi_in, ct::Tensor& psi_out) { // psi_in should be a 2D tensor: // psi_in.shape() = [nbands, nbasis] const auto ndim = psi_in.shape().ndim(); @@ -391,12 +389,12 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, 1, psi_in.shape().dim_size(0), psi_in.shape().dim_size(1), - ngk_vector); + cur_nbasis); auto psi_out_wrapper = psi::Psi(psi_out.data(), 1, psi_out.shape().dim_size(0), psi_out.shape().dim_size(1), - ngk_vector); + cur_nbasis); auto eigen = ct::Tensor(ct::DataTypeToEnum::value, ct::DeviceType::CpuDevice, ct::TensorShape({psi_in.shape().dim_size(0)})); @@ -415,7 +413,7 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, using ct_Device = typename ct::PsiToContainer::type; // wrap the hpsi_func and spsi_func into a lambda function - auto hpsi_func = [hm, ngk_vector](const ct::Tensor& psi_in, ct::Tensor& hpsi_out) { + auto hpsi_func = [hm, cur_nbasis](const ct::Tensor& psi_in, ct::Tensor& hpsi_out) { ModuleBase::timer::tick("DiagoCG_New", "hpsi_func"); // psi_in should be a 2D tensor: // psi_in.shape() = [nbands, nbasis] @@ -426,7 +424,7 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, 1, ndim == 1 ? 1 : psi_in.shape().dim_size(0), ndim == 1 ? psi_in.NumElements() : psi_in.shape().dim_size(1), - ngk_vector); + cur_nbasis); psi::Range all_bands_range(true, psi_wrapper.get_current_k(), 0, psi_wrapper.get_nbands() - 1); using hpsi_info = typename hamilt::Operator::hpsi_info; hpsi_info info(&psi_wrapper, all_bands_range, hpsi_out.data()); @@ -475,7 +473,7 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, ct::DeviceTypeToEnum::value, ct::TensorShape({static_cast(pre_condition.size())})) .to_device() - .slice({0}, {psi.get_current_nbas()}); + .slice({0}, {psi.get_current_ngk()}); cg.diag(hpsi_func, spsi_func, psi_tensor, eigen_tensor, this->ethr_band, prec_tensor); // TODO: Double check tensormap's potential problem @@ -486,11 +484,11 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, const int nband = psi.get_nbands(); const int nbasis = psi.get_nbasis(); // hpsi_func (X, HX, ld, nvec) -> HX = H(X), X and HX blockvectors of size ld x nvec - auto hpsi_func = [hm, ngk_vector](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) { + auto hpsi_func = [hm, cur_nbasis](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) { ModuleBase::timer::tick("DavSubspace", "hpsi_func"); // Convert "pointer data stucture" to a psi::Psi object - auto psi_iter_wrapper = psi::Psi(psi_in, 1, nvec, ld_psi, ngk_vector); + auto psi_iter_wrapper = psi::Psi(psi_in, 1, nvec, ld_psi, cur_nbasis); psi::Range bands_range(true, 0, 0, nvec - 1); @@ -507,11 +505,11 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, else if (this->method == "dav_subspace") { // hpsi_func (X, HX, ld, nvec) -> HX = H(X), X and HX blockvectors of size ld x nvec - auto hpsi_func = [hm, ngk_vector](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) { + auto hpsi_func = [hm, cur_nbasis](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) { ModuleBase::timer::tick("DavSubspace", "hpsi_func"); // Convert "pointer data stucture" to a psi::Psi object - auto psi_iter_wrapper = psi::Psi(psi_in, 1, nvec, ld_psi, ngk_vector); + auto psi_iter_wrapper = psi::Psi(psi_in, 1, nvec, ld_psi, cur_nbasis); psi::Range bands_range(true, 0, 0, nvec - 1); @@ -525,7 +523,7 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, Diago_DavSubspace dav_subspace(pre_condition, psi.get_nbands(), - psi.get_k_first() ? psi.get_current_nbas() + psi.get_k_first() ? psi.get_current_ngk() : psi.get_nk() * psi.get_nbasis(), PARAM.inp.pw_diag_ndim, this->diag_thr, @@ -551,18 +549,18 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, const int david_maxiter = this->diag_iter_max; // dimensions of matrix to be solved - const int dim = psi.get_current_nbas(); /// dimension of matrix - const int nband = psi.get_nbands(); /// number of eigenpairs sought - const int ld_psi = psi.get_nbasis(); /// leading dimension of psi + const int dim = psi.get_current_ngk(); /// dimension of matrix + const int nband = psi.get_nbands(); /// number of eigenpairs sought + const int ld_psi = psi.get_nbasis(); /// leading dimension of psi // Davidson matrix-blockvector functions /// wrap hpsi into lambda function, Matrix \times blockvector // hpsi_func (X, HX, ld, nvec) -> HX = H(X), X and HX blockvectors of size ld x nvec - auto hpsi_func = [hm, ngk_vector](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) { + auto hpsi_func = [hm, cur_nbasis](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) { ModuleBase::timer::tick("David", "hpsi_func"); // Convert pointer of psi_in to a psi::Psi object - auto psi_iter_wrapper = psi::Psi(psi_in, 1, nvec, ld_psi, ngk_vector); + auto psi_iter_wrapper = psi::Psi(psi_in, 1, nvec, ld_psi, cur_nbasis); psi::Range bands_range(true, 0, 0, nvec - 1); diff --git a/source/module_hsolver/test/diago_cg_float_test.cpp b/source/module_hsolver/test/diago_cg_float_test.cpp index 47fac4ef01..29fadb84bc 100644 --- a/source/module_hsolver/test/diago_cg_float_test.cpp +++ b/source/module_hsolver/test/diago_cg_float_test.cpp @@ -182,7 +182,7 @@ class DiagoCGPrepare psi_local.get_pointer(), ct::DataType::DT_COMPLEX, ct::DeviceType::CpuDevice, - ct::TensorShape({psi_local.get_nbands(), psi_local.get_nbasis()})).slice({0, 0}, {psi_local.get_nbands(), psi_local.get_current_nbas()}); + ct::TensorShape({psi_local.get_nbands(), psi_local.get_nbasis()})).slice({0, 0}, {psi_local.get_nbands(), psi_local.get_current_ngk()}); auto eigen_tensor = ct::TensorMap( en, ct::DataType::DT_FLOAT, @@ -192,7 +192,7 @@ class DiagoCGPrepare precondition_local, ct::DataType::DT_FLOAT, ct::DeviceType::CpuDevice, - ct::TensorShape({static_cast(psi_local.get_current_nbas())})).slice({0}, {psi_local.get_current_nbas()}); + ct::TensorShape({static_cast(psi_local.get_current_ngk())})).slice({0}, {psi_local.get_current_ngk()}); std::vector ethr_band(nband, 1e-5); cg.diag(hpsi_func, spsi_func, psi_tensor, eigen_tensor, ethr_band, prec_tensor); diff --git a/source/module_hsolver/test/diago_cg_real_test.cpp b/source/module_hsolver/test/diago_cg_real_test.cpp index 97872c316d..7ee33a7e99 100644 --- a/source/module_hsolver/test/diago_cg_real_test.cpp +++ b/source/module_hsolver/test/diago_cg_real_test.cpp @@ -185,7 +185,7 @@ class DiagoCGPrepare psi_local.get_pointer(), ct::DataType::DT_DOUBLE, ct::DeviceType::CpuDevice, - ct::TensorShape({psi_local.get_nbands(), psi_local.get_nbasis()})).slice({0, 0}, {psi_local.get_nbands(), psi_local.get_current_nbas()}); + ct::TensorShape({psi_local.get_nbands(), psi_local.get_nbasis()})).slice({0, 0}, {psi_local.get_nbands(), psi_local.get_current_ngk()}); auto eigen_tensor = ct::TensorMap( en, ct::DataType::DT_DOUBLE, @@ -195,7 +195,7 @@ class DiagoCGPrepare precondition_local, ct::DataType::DT_DOUBLE, ct::DeviceType::CpuDevice, - ct::TensorShape({static_cast(psi_local.get_current_nbas())})).slice({0}, {psi_local.get_current_nbas()}); + ct::TensorShape({static_cast(psi_local.get_current_ngk())})).slice({0}, {psi_local.get_current_ngk()}); std::vector ethr_band(nband, 1e-5); cg.diag(hpsi_func, spsi_func, psi_tensor, eigen_tensor, ethr_band, prec_tensor); diff --git a/source/module_hsolver/test/diago_cg_test.cpp b/source/module_hsolver/test/diago_cg_test.cpp index 08912bc428..5783c74c12 100644 --- a/source/module_hsolver/test/diago_cg_test.cpp +++ b/source/module_hsolver/test/diago_cg_test.cpp @@ -176,7 +176,7 @@ class DiagoCGPrepare psi_local.get_pointer(), ct::DataType::DT_COMPLEX_DOUBLE, ct::DeviceType::CpuDevice, - ct::TensorShape({psi_local.get_nbands(), psi_local.get_nbasis()})).slice({0, 0}, {psi_local.get_nbands(), psi_local.get_current_nbas()}); + ct::TensorShape({psi_local.get_nbands(), psi_local.get_nbasis()})).slice({0, 0}, {psi_local.get_nbands(), psi_local.get_current_ngk()}); auto eigen_tensor = ct::TensorMap( en, ct::DataType::DT_DOUBLE, @@ -186,7 +186,7 @@ class DiagoCGPrepare precondition_local, ct::DataType::DT_DOUBLE, ct::DeviceType::CpuDevice, - ct::TensorShape({static_cast(psi_local.get_current_nbas())})).slice({0}, {psi_local.get_current_nbas()}); + ct::TensorShape({static_cast(psi_local.get_current_ngk())})).slice({0}, {psi_local.get_current_ngk()}); std::vector ethr_band(nband, 1e-5); cg.diag(hpsi_func, spsi_func, psi_tensor, eigen_tensor, ethr_band, prec_tensor); diff --git a/source/module_hsolver/test/diago_david_float_test.cpp b/source/module_hsolver/test/diago_david_float_test.cpp index c3feeea246..0f05717511 100644 --- a/source/module_hsolver/test/diago_david_float_test.cpp +++ b/source/module_hsolver/test/diago_david_float_test.cpp @@ -90,7 +90,7 @@ class DiagoDavPrepare const hsolver::diag_comm_info comm_info = {mypnum, nprocs}; #endif - const int dim = phi.get_current_nbas() ; + const int dim = phi.get_current_ngk() ; const int nband = phi.get_nbands(); const int ld_psi =phi.get_nbasis(); hsolver::DiagoDavid> dav(precondition, nband, dim, order, false, comm_info); diff --git a/source/module_hsolver/test/diago_david_real_test.cpp b/source/module_hsolver/test/diago_david_real_test.cpp index a1c4dee958..634b2ab83b 100644 --- a/source/module_hsolver/test/diago_david_real_test.cpp +++ b/source/module_hsolver/test/diago_david_real_test.cpp @@ -89,7 +89,7 @@ class DiagoDavPrepare const hsolver::diag_comm_info comm_info = {mypnum, nprocs}; #endif - const int dim = phi.get_current_nbas(); + const int dim = phi.get_current_ngk(); const int nband = phi.get_nbands(); const int ld_psi = phi.get_nbasis(); hsolver::DiagoDavid dav(precondition, nband, dim, order, false, comm_info); diff --git a/source/module_hsolver/test/diago_david_test.cpp b/source/module_hsolver/test/diago_david_test.cpp index 71005a78b9..01c0e62a42 100644 --- a/source/module_hsolver/test/diago_david_test.cpp +++ b/source/module_hsolver/test/diago_david_test.cpp @@ -92,7 +92,7 @@ class DiagoDavPrepare const hsolver::diag_comm_info comm_info = {mypnum, nprocs}; #endif - const int dim = phi.get_current_nbas(); + const int dim = phi.get_current_ngk(); const int nband = phi.get_nbands(); const int ld_psi = phi.get_nbasis(); hsolver::DiagoDavid> dav(precondition, nband, dim, order, false, comm_info); diff --git a/source/module_io/get_pchg_lcao.cpp b/source/module_io/get_pchg_lcao.cpp index 6e069fd017..3cea8a3940 100644 --- a/source/module_io/get_pchg_lcao.cpp +++ b/source/module_io/get_pchg_lcao.cpp @@ -478,7 +478,14 @@ void IState_Charge::idmatrix(const int& ib, // wg_wfc(ib,iw) = wg[ib] * wfc(ib,iw); this->psi_gamma->fix_k(is); - psi::Psi wg_wfc(*this->psi_gamma, 1); + + // psi::Psi wg_wfc(*this->psi_gamma, 1, this->psi_gamma->get_nbands()); + psi::Psi wg_wfc(1, + this->psi_gamma->get_nbands(), + this->psi_gamma->get_nbasis(), + this->psi_gamma->get_nbasis(), + true); + wg_wfc.set_all_psi(this->psi_gamma->get_pointer(), wg_wfc.size()); for (int ir = 0; ir < wg_wfc.get_nbands(); ++ir) { @@ -540,7 +547,12 @@ void IState_Charge::idmatrix(const int& ib, } this->psi_k->fix_k(ik); - psi::Psi> wg_wfc(*this->psi_k, 1); + + psi::Psi> wg_wfc(1, + this->psi_k->get_nbands(), + this->psi_k->get_nbasis(), + this->psi_k->get_nbasis(), + true); for (int ir = 0; ir < wg_wfc.get_nbands(); ++ir) { diff --git a/source/module_io/test/write_wfc_nao_test.cpp b/source/module_io/test/write_wfc_nao_test.cpp index 1b39f34a0e..c0effc8711 100644 --- a/source/module_io/test/write_wfc_nao_test.cpp +++ b/source/module_io/test/write_wfc_nao_test.cpp @@ -167,7 +167,7 @@ class WriteWfcLcaoTest : public testing::Test TEST_F(WriteWfcLcaoTest, WriteWfcLcao) { // create a psi object - psi::Psi my_psi(psi_local_double.data(), nk, nbands_local, nbasis_local, true); + psi::Psi my_psi(psi_local_double.data(), nk, nbands_local, nbasis_local, nbasis_local, true); PARAM.sys.global_out_dir = "./"; ModuleIO::write_wfc_nao(2, my_psi, ekb, wg, kvec_c, pv, -1); diff --git a/source/module_io/unk_overlap_pw.cpp b/source/module_io/unk_overlap_pw.cpp index d0d1d7c706..d4f0d2a85b 100644 --- a/source/module_io/unk_overlap_pw.cpp +++ b/source/module_io/unk_overlap_pw.cpp @@ -1,16 +1,16 @@ #include "unk_overlap_pw.h" -#include "module_parameter/parameter.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "module_parameter/parameter.h" unkOverlap_pw::unkOverlap_pw() { - //GlobalV::ofs_running << "this is unkOverlap_pw()" << std::endl; + // GlobalV::ofs_running << "this is unkOverlap_pw()" << std::endl; } unkOverlap_pw::~unkOverlap_pw() { - //GlobalV::ofs_running << "this is ~unkOverlap_pw()" << std::endl; + // GlobalV::ofs_running << "this is ~unkOverlap_pw()" << std::endl; } std::complex unkOverlap_pw::unkdotp_G(const ModulePW::PW_Basis_K* wfcpw, @@ -20,50 +20,44 @@ std::complex unkOverlap_pw::unkdotp_G(const ModulePW::PW_Basis_K* wfcpw, const int iband_R, const psi::Psi>* evc) { - - std::complex result(0.0,0.0); - const int number_pw = wfcpw->npw; - std::complex *unk_L = new std::complex[number_pw]; - std::complex *unk_R = new std::complex[number_pw]; - ModuleBase::GlobalFunc::ZEROS(unk_L,number_pw); - ModuleBase::GlobalFunc::ZEROS(unk_R,number_pw); - - - for (int igl = 0; igl < evc->get_ngk(ik_L); igl++) - { - unk_L[wfcpw->getigl2ig(ik_L,igl)] = evc[0](ik_L, iband_L, igl); - } - - for (int igl = 0; igl < evc->get_ngk(ik_R); igl++) - { - unk_R[wfcpw->getigl2ig(ik_R,igl)] = evc[0](ik_R, iband_R, igl); - } - - - for (int iG = 0; iG < number_pw; iG++) - { - - result = result + conj(unk_L[iG]) * unk_R[iG]; - - } + std::complex result(0.0, 0.0); + const int number_pw = wfcpw->npw; + std::complex* unk_L = new std::complex[number_pw]; + std::complex* unk_R = new std::complex[number_pw]; + ModuleBase::GlobalFunc::ZEROS(unk_L, number_pw); + ModuleBase::GlobalFunc::ZEROS(unk_R, number_pw); + + for (int igl = 0; igl < evc->get_ngk(ik_L); igl++) + { + unk_L[wfcpw->getigl2ig(ik_L, igl)] = evc[0](ik_L, iband_L, igl); + } + + for (int igl = 0; igl < evc->get_ngk(ik_R); igl++) + { + unk_R[wfcpw->getigl2ig(ik_R, igl)] = evc[0](ik_R, iband_R, igl); + } + + for (int iG = 0; iG < number_pw; iG++) + { + + result = result + conj(unk_L[iG]) * unk_R[iG]; + } #ifdef __MPI // note: the mpi uses MPI_COMMON_WORLD,so you must make the GlobalV::KPAR = 1. - double in_date_real = result.real(); - double in_date_imag = result.imag(); - double out_date_real = 0.0; - double out_date_imag = 0.0; - MPI_Allreduce(&in_date_real , &out_date_real , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD); - MPI_Allreduce(&in_date_imag , &out_date_imag , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD); - result = std::complex(out_date_real,out_date_imag); + double in_date_real = result.real(); + double in_date_imag = result.imag(); + double out_date_real = 0.0; + double out_date_imag = 0.0; + MPI_Allreduce(&in_date_real, &out_date_real, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD); + MPI_Allreduce(&in_date_imag, &out_date_imag, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD); + result = std::complex(out_date_real, out_date_imag); #endif - delete[] unk_L; - delete[] unk_R; - return result; - - + delete[] unk_L; + delete[] unk_R; + return result; } std::complex unkOverlap_pw::unkdotp_G0(const ModulePW::PW_Basis* rhopw, @@ -75,24 +69,24 @@ std::complex unkOverlap_pw::unkdotp_G0(const ModulePW::PW_Basis* rhopw, const psi::Psi>* evc, const ModuleBase::Vector3 G) { - // (1) set value - std::complex result(0.0,0.0); + // (1) set value + std::complex result(0.0, 0.0); std::complex* psi_r = new std::complex[wfcpw->nmaxgr]; std::complex* phase = new std::complex[rhopw->nmaxgr]; // get the phase value in realspace for (int ig = 0; ig < rhopw->nmaxgr; ig++) { - ModuleBase::Vector3 delta_G = rhopw->gdirect[ig] - G; - if (delta_G.norm2() < 1e-10) // rhopw->gdirect[ig] == G - { - phase[ig] = std::complex(1.0,0.0); - break; - } - } - - // (2) fft and get value - rhopw->recip2real(phase, phase); + ModuleBase::Vector3 delta_G = rhopw->gdirect[ig] - G; + if (delta_G.norm2() < 1e-10) // rhopw->gdirect[ig] == G + { + phase[ig] = std::complex(1.0, 0.0); + break; + } + } + + // (2) fft and get value + rhopw->recip2real(phase, phase); wfcpw->recip2real(&evc[0](ik_L, iband_L, 0), psi_r, ik_L); for (int ir = 0; ir < rhopw->nmaxgr; ir++) @@ -110,17 +104,17 @@ std::complex unkOverlap_pw::unkdotp_G0(const ModulePW::PW_Basis* rhopw, #ifdef __MPI // note: the mpi uses MPI_COMMON_WORLD,so you must make the GlobalV::KPAR = 1. - double in_date_real = result.real(); - double in_date_imag = result.imag(); - double out_date_real = 0.0; - double out_date_imag = 0.0; - MPI_Allreduce(&in_date_real , &out_date_real , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD); - MPI_Allreduce(&in_date_imag , &out_date_imag , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD); - result = std::complex(out_date_real,out_date_imag); + double in_date_real = result.real(); + double in_date_imag = result.imag(); + double out_date_real = 0.0; + double out_date_imag = 0.0; + MPI_Allreduce(&in_date_real, &out_date_real, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD); + MPI_Allreduce(&in_date_imag, &out_date_imag, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD); + result = std::complex(out_date_real, out_date_imag); #endif - - delete[] psi_r; - delete[] phase; + + delete[] psi_r; + delete[] phase; return result; } @@ -133,18 +127,18 @@ std::complex unkOverlap_pw::unkdotp_soc_G(const ModulePW::PW_Basis_K* wf const int npwx, const psi::Psi>* evc) { - - std::complex result(0.0,0.0); + + std::complex result(0.0, 0.0); const int number_pw = wfcpw->npw; std::complex* unk_L = new std::complex[number_pw * PARAM.globalv.npol]; std::complex* unk_R = new std::complex[number_pw * PARAM.globalv.npol]; - ModuleBase::GlobalFunc::ZEROS(unk_L,number_pw*PARAM.globalv.npol); - ModuleBase::GlobalFunc::ZEROS(unk_R,number_pw*PARAM.globalv.npol); - - for(int i = 0; i < PARAM.globalv.npol; i++) - { - for (int igl = 0; igl < evc->get_ngk(ik_L); igl++) - { + ModuleBase::GlobalFunc::ZEROS(unk_L, number_pw * PARAM.globalv.npol); + ModuleBase::GlobalFunc::ZEROS(unk_R, number_pw * PARAM.globalv.npol); + + for (int i = 0; i < PARAM.globalv.npol; i++) + { + for (int igl = 0; igl < evc->get_ngk(ik_L); igl++) + { unk_L[wfcpw->getigl2ig(ik_L, igl) + i * number_pw] = evc[0](ik_L, iband_L, igl + i * npwx); } @@ -154,32 +148,29 @@ std::complex unkOverlap_pw::unkdotp_soc_G(const ModulePW::PW_Basis_K* wf } } - for (int iG = 0; iG < number_pw*PARAM.globalv.npol; iG++) - { + for (int iG = 0; iG < number_pw * PARAM.globalv.npol; iG++) + { - result = result + conj(unk_L[iG]) * unk_R[iG]; + result = result + conj(unk_L[iG]) * unk_R[iG]; + } - } - #ifdef __MPI // note: the mpi uses MPI_COMMON_WORLD,so you must make the GlobalV::KPAR = 1. - double in_date_real = result.real(); - double in_date_imag = result.imag(); - double out_date_real = 0.0; - double out_date_imag = 0.0; - MPI_Allreduce(&in_date_real , &out_date_real , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD); - MPI_Allreduce(&in_date_imag , &out_date_imag , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD); - result = std::complex(out_date_real,out_date_imag); + double in_date_real = result.real(); + double in_date_imag = result.imag(); + double out_date_real = 0.0; + double out_date_imag = 0.0; + MPI_Allreduce(&in_date_real, &out_date_real, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD); + MPI_Allreduce(&in_date_imag, &out_date_imag, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD); + result = std::complex(out_date_real, out_date_imag); #endif - delete[] unk_L; - delete[] unk_R; - return result; - - + delete[] unk_L; + delete[] unk_R; + return result; } -//here G is in direct coordinate +// here G is in direct coordinate std::complex unkOverlap_pw::unkdotp_soc_G0(const ModulePW::PW_Basis* rhopw, const ModulePW::PW_Basis_K* wfcpw, const int ik_L, @@ -189,32 +180,32 @@ std::complex unkOverlap_pw::unkdotp_soc_G0(const ModulePW::PW_Basis* rho const psi::Psi>* evc, const ModuleBase::Vector3 G) { - // (1) set value - std::complex result(0.0,0.0); - std::complex *phase =new std::complex[rhopw->nmaxgr]; + // (1) set value + std::complex result(0.0, 0.0); + std::complex* phase = new std::complex[rhopw->nmaxgr]; std::complex* psi_up = new std::complex[wfcpw->nmaxgr]; std::complex* psi_down = new std::complex[wfcpw->nmaxgr]; const int npwx = wfcpw->npwk_max; // get the phase value in realspace for (int ig = 0; ig < rhopw->npw; ig++) - { - if (rhopw->gdirect[ig] == G) - { - phase[ig] = std::complex(1.0,0.0); - break; - } - } - - // (2) fft and get value - rhopw->recip2real(phase, phase); + { + if (rhopw->gdirect[ig] == G) + { + phase[ig] = std::complex(1.0, 0.0); + break; + } + } + + // (2) fft and get value + rhopw->recip2real(phase, phase); wfcpw->recip2real(&evc[0](ik_L, iband_L, 0), psi_up, ik_L); wfcpw->recip2real(&evc[0](ik_L, iband_L, npwx), psi_down, ik_L); for (int ir = 0; ir < wfcpw->nrxx; ir++) { psi_up[ir] = psi_up[ir] * phase[ir]; - psi_down[ir] = psi_down[ir] * phase[ir]; + psi_down[ir] = psi_down[ir] * phase[ir]; } // (3) calculate the overlap in ik_L and ik_R @@ -223,27 +214,31 @@ std::complex unkOverlap_pw::unkdotp_soc_G0(const ModulePW::PW_Basis* rho for (int i = 0; i < PARAM.globalv.npol; i++) { - for(int ig = 0; ig < evc->get_ngk(ik_R); ig++) - { - if( i == 0 ) { result = result + conj( psi_up[ig] ) * evc[0](ik_R, iband_R, ig); -} - if( i == 1 ) { result = result + conj( psi_down[ig] ) * evc[0](ik_R, iband_R, ig + npwx); -} - } - } - + for (int ig = 0; ig < evc->get_ngk(ik_R); ig++) + { + if (i == 0) + { + result = result + conj(psi_up[ig]) * evc[0](ik_R, iband_R, ig); + } + if (i == 1) + { + result = result + conj(psi_down[ig]) * evc[0](ik_R, iband_R, ig + npwx); + } + } + } + #ifdef __MPI // note: the mpi uses MPI_COMMON_WORLD,so you must make the GlobalV::KPAR = 1. - double in_date_real = result.real(); - double in_date_imag = result.imag(); - double out_date_real = 0.0; - double out_date_imag = 0.0; - MPI_Allreduce(&in_date_real , &out_date_real , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD); - MPI_Allreduce(&in_date_imag , &out_date_imag , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD); - result = std::complex(out_date_real,out_date_imag); + double in_date_real = result.real(); + double in_date_imag = result.imag(); + double out_date_real = 0.0; + double out_date_imag = 0.0; + MPI_Allreduce(&in_date_real, &out_date_real, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD); + MPI_Allreduce(&in_date_imag, &out_date_imag, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD); + result = std::complex(out_date_real, out_date_imag); #endif - - delete[] psi_up; - delete[] psi_down; + + delete[] psi_up; + delete[] psi_down; return result; } diff --git a/source/module_io/write_dos_lcao.cpp b/source/module_io/write_dos_lcao.cpp index e475c77459..015c5bc1c1 100644 --- a/source/module_io/write_dos_lcao.cpp +++ b/source/module_io/write_dos_lcao.cpp @@ -461,11 +461,17 @@ void ModuleIO::write_dos_lcao(const UnitCell& ucell, } psi->fix_k(ik); - psi::Psi> Dwfc(psi[0], 1); + + psi::Psi> Dwfc(1, + psi->get_nbands(), + psi->get_nbasis(), + psi->get_nbasis(), + true); + std::complex* p_dwfc = Dwfc.get_pointer(); for (int index = 0; index < Dwfc.size(); ++index) { - p_dwfc[index] = conj(p_dwfc[index]); + p_dwfc[index] = conj(psi->get_pointer()[index]); } for (int i = 0; i < PARAM.inp.nbands; ++i) diff --git a/source/module_io/write_proj_band_lcao.cpp b/source/module_io/write_proj_band_lcao.cpp index ccd7a0d4b0..47d4907b5b 100644 --- a/source/module_io/write_proj_band_lcao.cpp +++ b/source/module_io/write_proj_band_lcao.cpp @@ -25,8 +25,9 @@ void ModuleIO::write_proj_band_lcao( const double* sk = dynamic_cast*>(p_ham)->getSk(); int nspin0 = 1; - if (PARAM.inp.nspin == 2) + if (PARAM.inp.nspin == 2) { nspin0 = 2; +} int nks = 0; if (nspin0 == 1) { @@ -103,14 +104,16 @@ void ModuleIO::write_proj_band_lcao( out << "" << std::endl; out << "" << PARAM.inp.nspin << "" << std::endl; - if (PARAM.inp.nspin == 4) + if (PARAM.inp.nspin == 4) { out << "" << std::setw(2) << PARAM.globalv.nlocal / 2 << "" << std::endl; - else + } else { out << "" << std::setw(2) << PARAM.globalv.nlocal << "" << std::endl; +} out << "" << std::endl; - for (int ib = 0; ib < PARAM.inp.nbands; ib++) + for (int ib = 0; ib < PARAM.inp.nbands; ib++) { out << " " << (pelec->ekb(is * nks, ib)) * ModuleBase::Ry_to_eV; +} out << std::endl; out << "" << std::endl; @@ -139,9 +142,9 @@ void ModuleIO::write_proj_band_lcao( out << "" << std::endl; for (int ib = 0; ib < PARAM.inp.nbands; ib++) { - if (PARAM.inp.nspin == 1 || PARAM.inp.nspin == 2) + if (PARAM.inp.nspin == 1 || PARAM.inp.nspin == 2) { out << std::setw(13) << weight(is, ib * PARAM.globalv.nlocal + w); - else if (PARAM.inp.nspin == 4) + } else if (PARAM.inp.nspin == 4) { int w0 = w - s0; out << std::setw(13) @@ -178,8 +181,9 @@ void ModuleIO::write_proj_band_lcao( ModuleBase::timer::tick("ModuleIO", "write_proj_band_lcao"); int nspin0 = 1; - if (PARAM.inp.nspin == 2) + if (PARAM.inp.nspin == 2) { nspin0 = 2; +} int nks = 0; if (nspin0 == 1) { @@ -221,11 +225,16 @@ void ModuleIO::write_proj_band_lcao( // calculate Mulk psi->fix_k(ik); - psi::Psi> Dwfc(psi[0], 1); + psi::Psi> Dwfc(1, + psi->get_nbands(), + psi->get_nbasis(), + psi->get_nbasis(), + true); + std::complex* p_dwfc = Dwfc.get_pointer(); for (int index = 0; index < Dwfc.size(); ++index) { - p_dwfc[index] = conj(p_dwfc[index]); + p_dwfc[index] = conj(psi->get_pointer()[index]); } for (int i = 0; i < PARAM.inp.nbands; ++i) @@ -301,8 +310,9 @@ void ModuleIO::write_proj_band_lcao( for (int ik = 0; ik < nks; ik++) { - for (int ib = 0; ib < PARAM.inp.nbands; ib++) + for (int ib = 0; ib < PARAM.inp.nbands; ib++) { out << " " << (pelec->ekb(ik + is * nks, ib)) * ModuleBase::Ry_to_eV; +} out << std::endl; } out << "" << std::endl; diff --git a/source/module_io/write_vxc_lip.hpp b/source/module_io/write_vxc_lip.hpp index 205fdbb057..d57c8f2ccd 100644 --- a/source/module_io/write_vxc_lip.hpp +++ b/source/module_io/write_vxc_lip.hpp @@ -59,24 +59,27 @@ namespace ModuleIO assert(nbands >= 0); #endif std::vector e(nbands, 0.0); - for (int i = 0; i < nbands; ++i) + for (int i = 0; i < nbands; ++i) { e[i] = get_real(mat_mo[i * nbands + i]); +} return e; } template FPTYPE all_band_energy(const int ik, const int nbands, const std::vector>& mat_mo, const ModuleBase::matrix& wg) { FPTYPE e = 0.0; - for (int i = 0; i < nbands; ++i) + for (int i = 0; i < nbands; ++i) { e += get_real(mat_mo[i * nbands + i]) * (FPTYPE)wg(ik, i); +} return e; } template FPTYPE all_band_energy(const int ik, const std::vector& orbital_energy, const ModuleBase::matrix& wg) { FPTYPE e = 0.0; - for (int i = 0; i < orbital_energy.size(); ++i) + for (int i = 0; i < orbital_energy.size(); ++i) { e += orbital_energy[i] * (FPTYPE)wg(ik, i); +} return e; } @@ -122,7 +125,7 @@ namespace ModuleIO // const ModuleBase::matrix vr_localxc = potxc->get_veff_smooth(); // 2. allocate xc operator - psi::Psi hpsi_localxc(psi_pw.get_nk(), psi_pw.get_nbands(), psi_pw.get_nbasis(), psi_pw.get_ngk_pointer()); + psi::Psi hpsi_localxc(psi_pw.get_nk(), psi_pw.get_nbands(), psi_pw.get_nbasis(), kv.ngk, true); hpsi_localxc.zero_out(); // std::cout << "hpsi.nk=" << hpsi_localxc.get_nk() << std::endl; // std::cout << "hpsi.nbands=" << hpsi_localxc.get_nbands() << std::endl; @@ -170,9 +173,11 @@ namespace ModuleIO #if((defined __LCAO)&&(defined __EXX) && !(defined __CUDA)&& !(defined __ROCM)) if (GlobalC::exx_info.info_global.cal_exx) { - for (int n = 0; n < naos; ++n) - for (int m = 0; m < naos; ++m) + for (int n = 0; n < naos; ++n) { + for (int m = 0; m < naos; ++m) { vexx_k_ao[n * naos + m] += (T)GlobalC::exx_info.info_global.hybrid_alpha * exx_lip.get_exx_matrix()[ik][m][n]; +} +} std::vector vexx_k_mo = cVc(vexx_k_ao.data(), &(exx_lip.get_hvec()(ik, 0, 0)), naos, nbands); Parallel_Reduce::reduce_pool(vexx_k_mo.data(), nbands * nbands); e_orb_exx.emplace_back(orbital_energy(ik, nbands, vexx_k_mo)); diff --git a/source/module_lr/AX/test/AX_test.cpp b/source/module_lr/AX/test/AX_test.cpp index b137f78ea0..697c71bc7e 100644 --- a/source/module_lr/AX/test/AX_test.cpp +++ b/source/module_lr/AX/test/AX_test.cpp @@ -70,7 +70,8 @@ TEST_F(AXTest, DoubleSerial) int size_v = s.naos * s.naos; for (int istate = 0;istate < nstate;++istate) { - psi::Psi c(s.nks, s.nocc + s.nvirt, s.naos); + std::vector temp(s.nks, s.naos); + psi::Psi c(s.nks, s.nocc + s.nvirt, s.naos, temp.data(), true); std::vector V(s.nks, container::Tensor(DAT::DT_DOUBLE, DEV::CpuDevice, { s.naos, s.naos })); set_rand(&c(0, 0, 0), size_c); for (auto& v : V) { set_rand(v.data(), size_v); } @@ -91,7 +92,8 @@ TEST_F(AXTest, ComplexSerial) int size_v = s.naos * s.naos; for (int istate = 0;istate < nstate;++istate) { - psi::Psi> c(s.nks, s.nocc + s.nvirt, s.naos); + std::vector temp(s.nks, s.naos); + psi::Psi> c(s.nks, s.nocc + s.nvirt, s.naos, temp.data(), true); std::vector V(s.nks, container::Tensor(DAT::DT_COMPLEX_DOUBLE, DEV::CpuDevice, { s.naos, s.naos })); set_rand(&c(0, 0, 0), size_c); for (auto& v : V) { set_rand(v.data>(), size_v); } @@ -113,7 +115,9 @@ TEST_F(AXTest, DoubleParallel) std::vector V(s.nks, container::Tensor(DAT::DT_DOUBLE, DEV::CpuDevice, { pV.get_col_size(), pV.get_row_size() })); Parallel_2D pc; LR_Util::setup_2d_division(pc, s.nb, s.naos, s.nocc + s.nvirt, pV.blacs_ctxt); - psi::Psi c(s.nks, pc.get_col_size(), pc.get_row_size()); + + std::vector ngk_temp(s.nks, pc.get_row_size()); + psi::Psi c(s.nks, pc.get_col_size(), pc.get_row_size(), ngk_temp.data(), true); Parallel_2D px; LR_Util::setup_2d_division(px, s.nb, s.nvirt, s.nocc, pV.blacs_ctxt); @@ -139,7 +143,9 @@ TEST_F(AXTest, DoubleParallel) } // compare to global AX std::vector V_full(s.nks, container::Tensor(DAT::DT_DOUBLE, DEV::CpuDevice, { s.naos, s.naos })); - psi::Psi c_full(s.nks, s.nocc + s.nvirt, s.naos); + + std::vector ngk_temp_1(s.nks, s.naos); + psi::Psi c_full(s.nks, s.nocc + s.nvirt, s.naos, ngk_temp_1.data(), true); for (int isk = 0;isk < s.nks;++isk) { LR_Util::gather_2d_to_full(pV, V.at(isk).data(), V_full.at(isk).data(), false, s.naos, s.naos); @@ -165,7 +171,9 @@ TEST_F(AXTest, ComplexParallel) std::vector V(s.nks, container::Tensor(DAT::DT_COMPLEX_DOUBLE, DEV::CpuDevice, { pV.get_col_size(), pV.get_row_size() })); Parallel_2D pc; LR_Util::setup_2d_division(pc, s.nb, s.naos, s.nocc + s.nvirt, pV.blacs_ctxt); - psi::Psi> c(s.nks, pc.get_col_size(), pc.get_row_size()); + + std::vector ngk_temp_1(s.nks, pc.get_row_size()); + psi::Psi> c(s.nks, pc.get_col_size(), pc.get_row_size(), ngk_temp_1.data(), true); Parallel_2D px; LR_Util::setup_2d_division(px, s.nb, s.nvirt, s.nocc, pV.blacs_ctxt); @@ -187,7 +195,10 @@ TEST_F(AXTest, ComplexParallel) } // compare to global AX std::vector V_full(s.nks, container::Tensor(DAT::DT_COMPLEX_DOUBLE, DEV::CpuDevice, { s.naos, s.naos })); - psi::Psi> c_full(s.nks, s.nocc + s.nvirt, s.naos); + + + std::vector ngk_temp_2(s.nks, s.naos); + psi::Psi> c_full(s.nks, s.nocc + s.nvirt, s.naos, ngk_temp_2.data(), true); for (int isk = 0;isk < s.nks;++isk) { LR_Util::gather_2d_to_full(pV, V.at(isk).data>(), V_full.at(isk).data>(), false, s.naos, s.naos); diff --git a/source/module_lr/dm_trans/test/dm_trans_test.cpp b/source/module_lr/dm_trans/test/dm_trans_test.cpp index b78bbb50bc..06e412155f 100644 --- a/source/module_lr/dm_trans/test/dm_trans_test.cpp +++ b/source/module_lr/dm_trans/test/dm_trans_test.cpp @@ -66,7 +66,9 @@ TEST_F(DMTransTest, DoubleSerial) for (int istate = 0;istate < nstate;++istate) { int size_c = s.nks * (s.nocc + s.nvirt) * s.naos; - psi::Psi c(s.nks, s.nocc + s.nvirt, s.naos); + + std::vector temp(s.nks, s.naos); + psi::Psi c(s.nks, s.nocc + s.nvirt, s.naos, temp.data(), true); set_rand(c.get_pointer(), size_c); X.fix_b(istate); const std::vector& dm_for = LR::cal_dm_trans_forloop_serial(X.get_pointer(), c, s.nocc, s.nvirt); @@ -85,7 +87,9 @@ TEST_F(DMTransTest, ComplexSerial) for (int istate = 0;istate < nstate;++istate) { int size_c = s.nks * (s.nocc + s.nvirt) * s.naos; - psi::Psi> c(s.nks, s.nocc + s.nvirt, s.naos); + + std::vector temp(s.nks, s.naos); + psi::Psi> c(s.nks, s.nocc + s.nvirt, s.naos, temp.data(), true); set_rand(c.get_pointer(), size_c); X.fix_b(istate); const std::vector& dm_for = LR::cal_dm_trans_forloop_serial(X.get_pointer(), c, s.nocc, s.nvirt); @@ -105,10 +109,14 @@ TEST_F(DMTransTest, DoubleParallel) // X: nvirt*nocc in para2d, nocc*nvirt in psi (row-para and constructed: nvirt) Parallel_2D px; LR_Util::setup_2d_division(px, s.nb, s.nvirt, s.nocc); - psi::Psi X(s.nks, nstate, px.get_local_size(), nullptr, false); + + std::vector temp_1(s.nks, px.get_local_size()); + psi::Psi X(s.nks, nstate, px.get_local_size(), temp_1.data(), false); Parallel_2D pc; LR_Util::setup_2d_division(pc, s.nb, s.naos, s.nocc + s.nvirt, px.blacs_ctxt); - psi::Psi c(s.nks, pc.get_col_size(), pc.get_row_size()); + + std::vector temp_2(s.nks, pc.get_row_size()); + psi::Psi c(s.nks, pc.get_col_size(), pc.get_row_size(), temp_2.data(), true); Parallel_2D pmat; LR_Util::setup_2d_division(pmat, s.nb, s.naos, s.naos, px.blacs_ctxt); @@ -147,7 +155,8 @@ TEST_F(DMTransTest, DoubleParallel) LR_Util::gather_2d_to_full(pmat, dm_pblas_loc[isk].data(), dm_gather[isk].data(), false, s.naos, s.naos); // compare to global matrix - psi::Psi c_full(s.nks, s.nocc + s.nvirt, s.naos); + std::vector temp(s.nks, s.naos); + psi::Psi c_full(s.nks, s.nocc + s.nvirt, s.naos, temp.data(), true); for (int isk = 0;isk < s.nks;++isk) { c.fix_k(isk); @@ -173,7 +182,9 @@ TEST_F(DMTransTest, ComplexParallel) psi::Psi> X(s.nks, nstate, px.get_local_size(), nullptr, false); Parallel_2D pc; LR_Util::setup_2d_division(pc, s.nb, s.naos, s.nocc + s.nvirt, px.blacs_ctxt); - psi::Psi> c(s.nks, pc.get_col_size(), pc.get_row_size()); + + std::vector temp(s.nks, pc.get_row_size()); + psi::Psi> c(s.nks, pc.get_col_size(), pc.get_row_size(), temp.data(), true); Parallel_2D pmat; LR_Util::setup_2d_division(pmat, s.nb, s.naos, s.naos, px.blacs_ctxt); @@ -206,7 +217,8 @@ TEST_F(DMTransTest, ComplexParallel) LR_Util::gather_2d_to_full(pmat, dm_pblas_loc[isk].data>(), dm_gather[isk].data>(), false, s.naos, s.naos); // compare to global matrix - psi::Psi> c_full(s.nks, s.nocc + s.nvirt, s.naos); + std::vector ngk_temp_2(s.nks, s.naos); + psi::Psi> c_full(s.nks, s.nocc + s.nvirt, s.naos, ngk_temp_2.data(), true); for (int isk = 0;isk < s.nks;++isk) { c.fix_k(isk); diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp index 97842897b9..5fdbca8f94 100644 --- a/source/module_lr/esolver_lrtd_lcao.cpp +++ b/source/module_lr/esolver_lrtd_lcao.cpp @@ -195,7 +195,11 @@ LR::ESolver_LR::ESolver_LR(ModuleESolver::ESolver_KS_LCAO&& ks_sol if (this->nbands == PARAM.inp.nbands) { move_gs(); } else // copy the part of ground state info according to paraC_ { - this->psi_ks = new psi::Psi(this->kv.get_nks(), this->paraC_.get_col_size(), this->paraC_.get_row_size()); + this->psi_ks = new psi::Psi(this->kv.get_nks(), + this->paraC_.get_col_size(), + this->paraC_.get_row_size(), + this->kv.ngk, + true); this->eig_ks.create(this->kv.get_nks(), this->nbands); const int start_band = this->nocc_max - *std::max_element(nocc.begin(), nocc.end()); for (int ik = 0;ik < this->kv.get_nks();++ik) @@ -309,8 +313,10 @@ LR::ESolver_LR::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu // now ModuleIO::read_wfc_nao needs `Parallel_Orbitals` and can only read all the bands // it need improvement to read only the bands needed this->psi_ks = new psi::Psi(this->kv.get_nks(), - this->paraMat_.ncol_bands, - this->paraMat_.get_row_size()); + this->paraMat_.ncol_bands, + this->paraMat_.get_row_size(), + this->kv.ngk, + true); this->read_ks_wfc(); if (nspin == 2) { diff --git a/source/module_lr/hamilt_casida.cpp b/source/module_lr/hamilt_casida.cpp index a29429d5be..5d7958295b 100644 --- a/source/module_lr/hamilt_casida.cpp +++ b/source/module_lr/hamilt_casida.cpp @@ -12,19 +12,23 @@ namespace LR const int ldim = nk * px.get_local_size(); int npairs = no * nv; std::vector Amat_full(this->nk * npairs * this->nk * npairs, 0.0); - for (int ik = 0;ik < this->nk;++ik) - for (int j = 0;j < no;++j) + for (int ik = 0;ik < this->nk;++ik) { + for (int j = 0;j < no;++j) { for (int b = 0;b < nv;++b) {//calculate A^{ai} for each bj int bj = j * nv + b; //global int kbj = ik * npairs + bj; //global - psi::Psi X_bj(1, 1, this->nk * px.get_local_size()); // k1-first, like in iterative solver + psi::Psi X_bj(1, 1, this->nk * px.get_local_size(), this->nk * px.get_local_size(), true); // k1-first, like in iterative solver X_bj.zero_out(); // X_bj(0, 0, lj * px.get_row_size() + lb) = this->one(); int lj = px.global2local_col(j); int lb = px.global2local_row(b); if (px.in_this_processor(b, j)) { X_bj(0, 0, ik * px.get_local_size() + lj * px.get_row_size() + lb) = this->one(); } - psi::Psi A_aibj(1, 1, this->nk * px.get_local_size()); // k1-first + psi::Psi A_aibj(1, + 1, + this->nk * px.get_local_size(), + this->nk * px.get_local_size(), + true); // k1-first A_aibj.zero_out(); this->cal_dm_trans(0, X_bj.get_pointer()); @@ -37,12 +41,15 @@ namespace LR // reduce ai for a fixed bj A_aibj.fix_kb(0, 0); #ifdef __MPI - for (int ik_ai = 0;ik_ai < this->nk;++ik_ai) + for (int ik_ai = 0;ik_ai < this->nk;++ik_ai) { LR_Util::gather_2d_to_full(px, &A_aibj.get_pointer()[ik_ai * px.get_local_size()], Amat_full.data() + kbj * this->nk * npairs /*col, bj*/ + ik_ai * npairs/*row, ai*/, false, nv, no); +} #endif } +} +} // output Amat std::cout << "Full A matrix: (elements < 1e-10 is set to 0)" << std::endl; LR_Util::print_value(Amat_full.data(), nk * npairs, nk * npairs); diff --git a/source/module_lr/ri_benchmark/test/ri_benchmark_test.cpp b/source/module_lr/ri_benchmark/test/ri_benchmark_test.cpp index 71b4fdcbd7..7ae95a8918 100644 --- a/source/module_lr/ri_benchmark/test/ri_benchmark_test.cpp +++ b/source/module_lr/ri_benchmark/test/ri_benchmark_test.cpp @@ -23,7 +23,7 @@ UnitCell::~UnitCell() { TEST(RI_Benchmark, SlicePsi) { const int nk = 1, nbands = 2, nbasis = 3; - psi::Psi psi(nk, nbands, nbasis); + psi::Psi psi(nk, nbands, nbasis, nbasis, true); for (int i = 0; i < nk * nbands * nbasis; i++) { psi.get_pointer()[i] = i; } @@ -50,7 +50,7 @@ TEST(RI_Benchmark, CalCsMO) for (int i = 0;i < nabf * nao * nao;++i) { Cs_ao[0][{0, { 0, 0, 0 }}].ptr()[i] = static_cast(i); } const UnitCell ucell; - psi::Psi psi_ks(1, 2, 2); + psi::Psi psi_ks(1, 2, 2, 2, true); for (int i = 0;i < 4;++i) { psi_ks.get_pointer()[i] = static_cast(i); } RI_Benchmark::TLRI Cs_a_mo = RI_Benchmark::cal_Cs_mo(ucell, Cs_ao, psi_ks, nocc, nvirt, false); std::vector Cs_a_mo_ref = { 11,31 }; diff --git a/source/module_lr/utils/lr_util.hpp b/source/module_lr/utils/lr_util.hpp index 8fdc1b9b96..5bbedf645f 100644 --- a/source/module_lr/utils/lr_util.hpp +++ b/source/module_lr/utils/lr_util.hpp @@ -99,7 +99,11 @@ namespace LR_Util template psi::Psi get_psi_spin(const psi::Psi& psi_in, const int& is, const int& nk) { - return psi::Psi(&psi_in(is * nk, 0, 0), psi_in, nk, psi_in.get_nbands()); + return psi::Psi(&psi_in(is * nk, 0, 0), + nk, + psi_in.get_nbands(), + psi_in.get_nbasis(), + true); } /// psi(nk=1, nbands=nb, nk * nbasis) -> psi(nb, nk, nbasis) without memory copy @@ -111,7 +115,12 @@ namespace LR_Util int ib_now = psi_kfirst.get_current_b(); psi_kfirst.fix_b(0); // for get_pointer() to get the head pointer - psi::Psi psi_bfirst(psi_kfirst.get_pointer(), nk_in, psi_kfirst.get_nbands(), nbasis_in, false); + psi::Psi psi_bfirst(psi_kfirst.get_pointer(), + nk_in, + psi_kfirst.get_nbands(), + nbasis_in, + nbasis_in, + false); psi_kfirst.fix_b(ib_now); return psi_bfirst; } @@ -124,7 +133,12 @@ namespace LR_Util int ik_now = psi_bfirst.get_current_k(); psi_bfirst.fix_kb(0, 0); // for get_pointer() to get the head pointer - psi::Psi psi_kfirst(psi_bfirst.get_pointer(), 1, psi_bfirst.get_nbands(), psi_bfirst.get_nk() * psi_bfirst.get_nbasis(), true); + psi::Psi psi_kfirst(psi_bfirst.get_pointer(), + 1, + psi_bfirst.get_nbands(), + psi_bfirst.get_nk() * psi_bfirst.get_nbasis(), + psi_bfirst.get_nk() * psi_bfirst.get_nbasis(), + true); psi_bfirst.fix_kb(ik_now, ib_now); return psi_kfirst; } diff --git a/source/module_lr/utils/test/lr_util_algorithms_test.cpp b/source/module_lr/utils/test/lr_util_algorithms_test.cpp index f33105d32b..3318e526cb 100644 --- a/source/module_lr/utils/test/lr_util_algorithms_test.cpp +++ b/source/module_lr/utils/test/lr_util_algorithms_test.cpp @@ -9,7 +9,7 @@ TEST(LR_Util, PsiWrapper) int nbands = 5; int nbasis = 6; - psi::Psi k1(1, nbands, nk * nbasis); + psi::Psi k1(1, nbands, nk * nbasis, nk * nbasis, true); for (int i = 0;i < nbands * nk * nbasis;++i)k1.get_pointer()[i] = i; k1.fix_b(2); diff --git a/source/module_psi/psi.cpp b/source/module_psi/psi.cpp index fb8abc78cd..7942b412c9 100644 --- a/source/module_psi/psi.cpp +++ b/source/module_psi/psi.cpp @@ -28,11 +28,11 @@ Range::Range(const bool k_first_in, const size_t index_1_in, const size_t range_ range_2 = range_2_in; } +// Constructor 0: basic template Psi::Psi() { this->npol = PARAM.globalv.npol; - this->device = base_device::get_device_type(this->ctx); } template @@ -44,16 +44,32 @@ Psi::~Psi() } } +// Constructor 1-1: template Psi::Psi(const int nk_in, const int nbd_in, const int nbs_in, const int* ngk_in, const bool k_first_in) { + assert(nk_in > 0); + assert(nbd_in >= 0); // 187_PW_SDFT_ALL_GPU && 187_PW_MD_SDFT_ALL_GPU + assert(nbs_in > 0); + this->k_first = k_first_in; - this->ngk = ngk_in; + this->npol = PARAM.globalv.npol; + this->allocate_inside = true; + + this->ngk = ngk_in; // modify later + // This function will delete the psi array first(if psi exist), then malloc a new memory for it. + resize_memory_op()(this->ctx, this->psi, nk_in * static_cast(nbd_in) * nbs_in, "no_record"); + + this->nk = nk_in; + this->nbands = nbd_in; + this->nbasis = nbs_in; + this->current_b = 0; this->current_k = 0; - this->npol = PARAM.globalv.npol; - this->device = base_device::get_device_type(this->ctx); - this->resize(nk_in, nbd_in, nbs_in); + this->current_nbasis = nbs_in; + this->psi_current = this->psi; + this->psi_bias = 0; + // Currently only GPU's implementation is supported for device recording! base_device::information::print_device_info(this->ctx, GlobalV::ofs_device); base_device::information::record_device_memory(this->ctx, @@ -62,102 +78,119 @@ Psi::Psi(const int nk_in, const int nbd_in, const int nbs_in, const i sizeof(T) * nk_in * nbd_in * nbs_in); } -// Constructor 8-1: +// Constructor 1-2: template -Psi::Psi(T* psi_pointer, - const int nk_in, +Psi::Psi(const int nk_in, const int nbd_in, const int nbs_in, - const std::vector& ngk_vector_in, + const std::vector& ngk_in, const bool k_first_in) { + assert(nk_in > 0); + assert(nbd_in > 0); + assert(nbs_in > 0); + this->k_first = k_first_in; - this->ngk = ngk_vector_in.data(); - this->current_b = 0; - this->current_k = 0; this->npol = PARAM.globalv.npol; - this->device = base_device::get_device_type(this->ctx); + this->allocate_inside = true; + + this->ngk = ngk_in.data(); // modify later + // This function will delete the psi array first(if psi exist), then malloc a new memory for it. + resize_memory_op()(this->ctx, this->psi, nk_in * static_cast(nbd_in) * nbs_in, "no_record"); + this->nk = nk_in; this->nbands = nbd_in; this->nbasis = nbs_in; + + this->current_b = 0; + this->current_k = 0; this->current_nbasis = nbs_in; - this->psi_current = this->psi = psi_pointer; - this->allocate_inside = false; + this->psi_current = this->psi; + this->psi_bias = 0; + // Currently only GPU's implementation is supported for device recording! base_device::information::print_device_info(this->ctx, GlobalV::ofs_device); + base_device::information::record_device_memory(this->ctx, + GlobalV::ofs_device, + "Psi->resize()", + sizeof(T) * nk_in * nbd_in * nbs_in); } -// Constructor 8-2: +// Constructor 3-1: 2D Psi version template -Psi::Psi(T* psi_pointer, const int nk_in, const int nbd_in, const int nbs_in, const bool k_first_in) +Psi::Psi(T* psi_pointer, + const int nk_in, + const int nbd_in, + const int nbs_in, + const int current_nbasis_in, + const bool k_first_in) { + // Currently this function only supports nk_in == 1 when called within diagH_subspace_init. + // assert(nk_in == 1); // NOTE because lr/utils/lr_uril.hpp func & get_psi_spin func + this->k_first = k_first_in; - this->ngk = nullptr; - this->current_b = 0; - this->current_k = 0; this->npol = PARAM.globalv.npol; - this->device = base_device::get_device_type(this->ctx); + this->allocate_inside = false; + + this->ngk = nullptr; + this->psi = psi_pointer; + this->nk = nk_in; this->nbands = nbd_in; this->nbasis = nbs_in; - this->current_nbasis = nbs_in; - this->psi_current = this->psi = psi_pointer; - this->allocate_inside = false; + + this->current_k = 0; + this->current_b = 0; + this->current_nbasis = current_nbasis_in; + this->psi_current = psi_pointer; + this->psi_bias = 0; + // Currently only GPU's implementation is supported for device recording! base_device::information::print_device_info(this->ctx, GlobalV::ofs_device); } +// Constructor 3-2: 2D Psi version template -Psi::Psi(const Psi& psi_in, const int nk_in, int nband_in) +Psi::Psi(const int nk_in, + const int nbd_in, + const int nbs_in, + const int current_nbasis_in, + const bool k_first_in) { - assert(nk_in <= psi_in.get_nk()); - if (nband_in == 0) - { - nband_in = psi_in.get_nbands(); - } - this->k_first = psi_in.get_k_first(); - this->device = psi_in.device; - this->resize(nk_in, nband_in, psi_in.get_nbasis()); - this->ngk = psi_in.ngk; - this->npol = psi_in.npol; - if (nband_in <= psi_in.get_nbands()) - { - // copy from Psi from psi_in(current_k, 0, 0), - // if size of k is 1, current_k in new Psi is psi_in.current_k - if (nk_in == 1) - { - // current_k for this Psi only keep the spin index same as the copied Psi - this->current_k = psi_in.get_current_k(); - } - synchronize_memory_op()(this->ctx, psi_in.get_device(), this->psi, psi_in.get_pointer(), this->size()); - } -} + // Currently this function only supports nk_in == 1 when called within diagH_subspace_init. + assert(nk_in == 1); + + this->k_first = k_first_in; + this->npol = PARAM.globalv.npol; + this->allocate_inside = true; + + this->ngk = nullptr; + assert(nk_in > 0 && nbd_in >= 0 && nbs_in > 0); + resize_memory_op()(this->ctx, this->psi, nk_in * static_cast(nbd_in) * nbs_in, "no_record"); -template -Psi::Psi(T* psi_pointer, const Psi& psi_in, const int nk_in, int nband_in) -{ - this->k_first = psi_in.get_k_first(); - this->device = base_device::get_device_type(this->ctx); - assert(this->device == psi_in.device); - assert(nk_in <= psi_in.get_nk()); - if (nband_in == 0) - { - nband_in = psi_in.get_nbands(); - } - this->ngk = psi_in.ngk; - this->npol = psi_in.npol; this->nk = nk_in; - this->nbands = nband_in; - this->nbasis = psi_in.nbasis; - this->psi_current = psi_pointer; - this->allocate_inside = false; - this->psi = psi_pointer; + this->nbands = nbd_in; + this->nbasis = nbs_in; + + this->current_k = 0; + this->current_b = 0; + this->current_nbasis = current_nbasis_in; + this->psi_current = this->psi; + this->psi_bias = 0; + + // Currently only GPU's implementation is supported for device recording! + base_device::information::print_device_info(this->ctx, GlobalV::ofs_device); + base_device::information::record_device_memory(this->ctx, + GlobalV::ofs_device, + "Psi->resize()", + sizeof(T) * nk_in * nbd_in * nbs_in); } +// Constructor 2-1: template Psi::Psi(const Psi& psi_in) { - this->ngk = psi_in.get_ngk_pointer(); + this->ngk = psi_in.ngk; this->npol = psi_in.npol; this->nk = psi_in.get_nk(); this->nbands = psi_in.get_nbands(); @@ -166,7 +199,7 @@ Psi::Psi(const Psi& psi_in) this->current_b = psi_in.get_current_b(); this->k_first = psi_in.get_k_first(); // this function will copy psi_in.psi to this->psi no matter the device types of each other. - this->device = base_device::get_device_type(this->ctx); + this->resize(psi_in.get_nk(), psi_in.get_nbands(), psi_in.get_nbasis()); base_device::memory::synchronize_memory_op()(this->ctx, psi_in.get_device(), @@ -178,6 +211,8 @@ Psi::Psi(const Psi& psi_in) this->psi_current = this->psi + psi_in.get_psi_bias(); } + +// Constructor 2-2: template template Psi::Psi(const Psi& psi_in) @@ -191,7 +226,7 @@ Psi::Psi(const Psi& psi_in) this->current_b = psi_in.get_current_b(); this->k_first = psi_in.get_k_first(); // this function will copy psi_in.psi to this->psi no matter the device types of each other. - this->device = base_device::get_device_type(this->ctx); + this->resize(psi_in.get_nk(), psi_in.get_nbands(), psi_in.get_nbasis()); // Specifically, if the Device_in type is CPU and the Device type is GPU. @@ -230,12 +265,23 @@ Psi::Psi(const Psi& psi_in) this->psi_current = this->psi + psi_in.get_psi_bias(); } +template +void Psi::set_all_psi(const T* another_pointer, const std::size_t size_in) +{ + assert(size_in == this->size()); + synchronize_memory_op()(this->ctx, this->ctx, this->psi, another_pointer, this->size()); +} + template void Psi::resize(const int nks_in, const int nbands_in, const int nbasis_in) { assert(nks_in > 0 && nbands_in >= 0 && nbasis_in > 0); + // This function will delete the psi array first(if psi exist), then malloc a new memory for it. resize_memory_op()(this->ctx, this->psi, nks_in * static_cast(nbands_in) * nbasis_in, "no_record"); + + // this->zero_out(); + this->nk = nks_in; this->nbands = nbands_in; this->nbasis = nbasis_in; @@ -258,12 +304,6 @@ T* Psi::get_pointer(const int& ikb) const return this->psi_current + ikb * this->nbasis; } -template -const int* Psi::get_ngk_pointer() const -{ - return this->ngk; -} - template const bool& Psi::get_k_first() const { @@ -276,12 +316,31 @@ const Device* Psi::get_device() const return this->ctx; } +template +const int* Psi::get_ngk_pointer() const +{ + return this->ngk; +} + template const int& Psi::get_psi_bias() const { return this->psi_bias; } +template +const int& Psi::get_current_ngk() const +{ + if (this->npol == 1) + { + return this->current_nbasis; + } + else + { + return this->nbasis; + } +} + template const int& Psi::get_nk() const { @@ -315,7 +374,7 @@ void Psi::fix_k(const int ik) const { assert(ik >= 0); this->current_k = ik; - if (this->ngk != nullptr && this->npol != 2) + if (this->ngk != nullptr) { this->current_nbasis = this->ngk[ik]; } @@ -429,10 +488,7 @@ int Psi::get_current_nbas() const template const int& Psi::get_ngk(const int ik_in) const { - if (!this->ngk) - { - return this->nbasis; - } + assert(this->ngk != nullptr); return this->ngk[ik_in]; } diff --git a/source/module_psi/psi.h b/source/module_psi/psi.h index 6b374c8a70..d8a994377a 100644 --- a/source/module_psi/psi.h +++ b/source/module_psi/psi.h @@ -36,53 +36,53 @@ template class Psi { public: - // Constructor 1: basic + // Constructor 0: basic Psi(); - // Constructor 3: specify nk, nbands, nbasis, ngk, and do not need to call resize() later - Psi(const int nk_in, const int nbd_in, const int nbs_in, const int* ngk_in = nullptr, const bool k_first_in = true); + // Constructor 1-1: specify nk, nbands, nbasis, ngk, and do not need to call resize() later + Psi(const int nk_in, const int nbd_in, const int nbs_in, const int* ngk_in, const bool k_first_in = true); - // Constructor 4: copy a new Psi which have several k-points and several bands from inputted psi_in - Psi(const Psi& psi_in, const int nk_in, int nband_in = 0); + // Constructor 1-2: + Psi(const int nk_in, const int nbd_in, const int nbs_in, const std::vector& ngk_in, const bool k_first_in); - // Constructor 5: a wrapper of a data pointer, used for Operator::hPsi() - // in this case, fix_k can not be used - Psi(T* psi_pointer, const Psi& psi_in, const int nk_in, int nband_in = 0); - - // Constructor 6: initialize a new psi from the given psi_in + // Constructor 2-1: initialize a new psi from the given psi_in Psi(const Psi& psi_in); - // Constructor 7: initialize a new psi from the given psi_in with a different class template + // Constructor 2-2: initialize a new psi from the given psi_in with a different class template // in this case, psi_in may have a different device type. template Psi(const Psi& psi_in); - // Constructor 8-1: a pointer version of constructor 3 - // only used in hsolver-pw function pointer. + // Constructor 3-1: 2D Psi version + // used in hsolver-pw function pointer and somewhere. Psi(T* psi_pointer, const int nk_in, const int nbd_in, const int nbs_in, - const std::vector& ngk_vector_in, + const int current_nbasis_in, const bool k_first_in = true); - // Constructor 8-2: a pointer version of constructor 3 - // only used in operator.cpp call_act func - Psi(T* psi_pointer, - const int nk_in, - const int nbd_in, - const int nbs_in, - const bool k_first_in); + // Constructor 3-2: 2D Psi version + Psi(const int nk_in, const int nbd_in, const int nbs_in, const int current_nbasis_in, const bool k_first_in); - // Destructor for deleting the psi array manually ~Psi(); + // set psi value func 1 + void set_all_psi(const T* another_pointer, const std::size_t size_in); + + // set psi value func 2 + void zero_out(); + + // size_t size() const {return this->psi.size();} + size_t size() const; + // allocate psi for three dimensions void resize(const int nks_in, const int nbands_in, const int nbasis_in); // get the pointer for the 1st index T* get_pointer() const; + // get the pointer for the 2nd index (iband for k_first = true, ik for k_first = false) T* get_pointer(const int& ikb) const; @@ -90,8 +90,6 @@ class Psi const int& get_nk() const; const int& get_nbands() const; const int& get_nbasis() const; - // size_t size() const {return this->psi.size();} - size_t size() const; /// if k_first=true: choose k-point index , then Psi(iband, ibasis) can reach Psi(ik, iband, ibasis) /// if k_first=false: choose k-point index, then Psi(ibasis) can reach Psi(iband, ik, ibasis) @@ -122,27 +120,29 @@ class Psi int get_current_nbas() const; const int& get_ngk(const int ik_in) const; - // return ngk array of psi + const int* get_ngk_pointer() const; + // return k_first const bool& get_k_first() const; + // return device type of psi const Device* get_device() const; + // return psi_bias const int& get_psi_bias() const; - // mark - void zero_out(); + const int& get_current_ngk() const; // solve Range: return(pointer of begin, number of bands or k-points) std::tuple to_range(const Range& range) const; + int npol = 1; private: T* psi = nullptr; // avoid using C++ STL - base_device::AbacusDevice_t device = {}; // track the device type (CPU, GPU and SYCL are supported currented) - Device* ctx = {}; // an context identifier for obtaining the device variable + Device* ctx = {}; // an context identifier for obtaining the device variable // dimensions int nk = 1; // number of k points diff --git a/source/module_psi/test/psi_test.cpp b/source/module_psi/test/psi_test.cpp index df22b5f885..0b42df63c7 100644 --- a/source/module_psi/test/psi_test.cpp +++ b/source/module_psi/test/psi_test.cpp @@ -14,9 +14,6 @@ class TestPsi : public ::testing::Test const psi::Psi* psi_object32 = new psi::Psi(ink, inbands, inbasis, &ngk[0]); const psi::Psi>* psi_object33 = new psi::Psi>(ink, inbands, inbasis, &ngk[0]); const psi::Psi* psi_object34 = new psi::Psi(ink, inbands, inbasis, &ngk[0]); - - psi::Psi>* psi_object4 = new psi::Psi>(*psi_object31, ink, 0); - psi::Psi>* psi_object5 = new psi::Psi>(psi_object31->get_pointer(), *psi_object31, ink, 0); }; TEST_F(TestPsi, get_val) @@ -63,26 +60,6 @@ TEST_F(TestPsi, get_val) EXPECT_EQ(psi_object14->get_psi_bias(), 0); } -// TEST_F(TestPsi, get_ngk) -// { -// psi::Psi>* psi_object21 = new psi::Psi>(&ngk[0]); -// psi::Psi* psi_object22 = new psi::Psi(&ngk[0]); -// psi::Psi>* psi_object23 = new psi::Psi>(&ngk[0]); -// psi::Psi* psi_object24 = new psi::Psi(&ngk[0]); - -// EXPECT_EQ(psi_object21->get_ngk(2), ngk[2]); -// EXPECT_EQ(psi_object21->get_ngk_pointer()[0], ngk[0]); - -// EXPECT_EQ(psi_object22->get_ngk(2), ngk[2]); -// EXPECT_EQ(psi_object22->get_ngk_pointer()[0], ngk[0]); - -// EXPECT_EQ(psi_object23->get_ngk(2), ngk[2]); -// EXPECT_EQ(psi_object23->get_ngk_pointer()[0], ngk[0]); - -// EXPECT_EQ(psi_object24->get_ngk(2), ngk[2]); -// EXPECT_EQ(psi_object24->get_ngk_pointer()[0], ngk[0]); -// } - TEST_F(TestPsi, get_pointer_op_zero_complex_double) { for (int i = 0; i < ink; i++) @@ -119,7 +96,9 @@ TEST_F(TestPsi, get_pointer_op_zero_complex_double) // cover all lines in fix_k func psi_object31->fix_k(2); EXPECT_EQ(psi_object31->get_psi_bias(), 0); - psi::Psi>* psi_temp = new psi::Psi>(ink, inbands, inbasis); + + std::vector temp(ink, inbasis); + psi::Psi>* psi_temp = new psi::Psi>(ink, inbands, inbasis, temp.data(), true); psi_temp->fix_k(0); EXPECT_EQ(psi_object31->get_current_nbas(), inbasis); delete psi_temp; @@ -331,30 +310,6 @@ TEST_F(TestPsi, band_first) EXPECT_EQ(std::get<0>(psi_band_32->to_range(illegal_range1)), nullptr); EXPECT_EQ(std::get<1>(psi_band_32->to_range(illegal_range2)), 0); - // pointer constructor - // band-first to k-first - // psi::Psi psi_band_32_k(psi_band_32->get_pointer(), psi_band_32->get_nk(), psi_band_32->get_nbands(), psi_band_32->get_nbasis(), psi_band_32->get_ngk_pointer(), true); - // k-first to band-first - // psi::Psi psi_band_32_b(psi_band_32_k.get_pointer(), psi_band_32_k.get_nk(), psi_band_32_k.get_nbands(), psi_band_32_k.get_nbasis(), psi_band_32_k.get_ngk_pointer(), false); - // EXPECT_EQ(psi_band_32_k.get_nk(), ink); - // EXPECT_EQ(psi_band_32_k.get_nbands(), inbands); - // EXPECT_EQ(psi_band_32_k.get_nbasis(), inbasis); - // EXPECT_EQ(psi_band_32_b.get_nk(), ink); - // EXPECT_EQ(psi_band_32_b.get_nbands(), inbands); - // EXPECT_EQ(psi_band_32_b.get_nbasis(), inbasis); - // for (int ik = 0;ik < ink;++ik) - // { - // for (int ib = 0;ib < inbands;++ib) - // { - // psi_band_32->fix_kb(ik, ib); - // psi_band_32_k.fix_kb(ik, ib); - // psi_band_32_b.fix_kb(ik, ib); - // EXPECT_EQ(psi_band_32->get_psi_bias(), (ib * ink + ik) * inbasis); - // EXPECT_EQ(psi_band_32_k.get_psi_bias(), (ik * inbands + ib) * inbasis); - // EXPECT_EQ(psi_band_32_b.get_psi_bias(), (ib * ink + ik) * inbasis); - // } - // } - delete psi_band_c64; delete psi_band_64; delete psi_band_c32; diff --git a/source/module_ri/exx_lip.hpp b/source/module_ri/exx_lip.hpp index 06456b6f80..bd94316027 100644 --- a/source/module_ri/exx_lip.hpp +++ b/source/module_ri/exx_lip.hpp @@ -114,7 +114,7 @@ Exx_Lip::Exx_Lip(const Exx_Info::Exx_Info_Lip& info_in, #endif this->k_pack->wf_wg.create(this->k_pack->kv_ptr->get_nks(),PARAM.inp.nbands); - this->k_pack->hvec_array = new psi::Psi(this->k_pack->kv_ptr->get_nks(), PARAM.inp.nbands, PARAM.globalv.nlocal); + this->k_pack->hvec_array = new psi::Psi(this->k_pack->kv_ptr->get_nks(), PARAM.inp.nbands, PARAM.globalv.nlocal, kv_ptr_in->ngk.data(), true); // this->k_pack->hvec_array = new ModuleBase::ComplexMatrix[this->k_pack->kv_ptr->get_nks()]; // for( int ik=0; ikk_pack->kv_ptr->get_nks(); ++ik) // { From e25db6e15d63929b164b41668c9bf25d68d9e33d Mon Sep 17 00:00:00 2001 From: Erjie Wu <110683255+ErjieWu@users.noreply.github.com> Date: Sun, 5 Jan 2025 19:49:50 +0800 Subject: [PATCH 3/3] Refactor: Remove global dependence of descriptor, orbital_precalc, v_delta_precalc in DeePKS. (#5812) * Remove functions related to v_delta in LCAO_Deepks; Remove some redundent variables. * Remove some temporary variables for force/stress calculation in DeePKS and separate force&stress calculations. Remove global dependence of descriptor. * Use accessor to accelerate the manipulation of torch::Tensor variables in DeePKS. * Remove LCAO_deepks_mpi.cpp. * Update Unittest for DeePKS. * Clang-format change. * Update cal_gdmx and cal_gdmepsl. * Fix check_gvx() bug when using mpirun. * Move functions for calculating descriptor from LCAO_deepks to DeePKS_domain. * Add UT for cal_gdmepsl and modify the ref files to suit the new data structure. --- source/Makefile.Objects | 10 +- source/module_esolver/esolver_ks.h | 20 +- .../hamilt_lcaodft/FORCE_STRESS.cpp | 96 +-- .../hamilt_lcaodft/FORCE_gamma.cpp | 17 +- .../hamilt_lcaodft/FORCE_k.cpp | 11 +- .../operator_lcao/deepks_lcao.cpp | 17 +- .../module_deepks/CMakeLists.txt | 10 +- .../module_deepks/LCAO_deepks.cpp | 219 +----- .../module_deepks/LCAO_deepks.h | 166 +---- .../module_deepks/LCAO_deepks_interface.cpp | 65 +- .../module_deepks/LCAO_deepks_io.cpp | 53 +- .../module_deepks/LCAO_deepks_io.h | 10 +- .../module_deepks/LCAO_deepks_mpi.cpp | 23 - .../module_deepks/LCAO_deepks_pdm.cpp | 16 +- .../module_deepks/LCAO_deepks_torch.cpp | 327 +-------- .../module_deepks/cal_gdmepsl.cpp | 263 +++++++ .../module_deepks/cal_gdmx.cpp | 197 ++---- .../module_deepks/cal_gedm.cpp | 15 +- .../module_deepks/cal_gvx.cpp | 64 +- ...l_descriptor.cpp => deepks_descriptor.cpp} | 83 +-- .../module_deepks/deepks_descriptor.h | 51 ++ .../module_deepks/deepks_orbpre.cpp | 23 +- .../module_deepks/deepks_vdpre.cpp | 645 ++++++++++++++++++ .../module_deepks/deepks_vdpre.h | 95 +++ .../module_deepks/test/LCAO_deepks_test.cpp | 140 ++-- .../module_deepks/test/LCAO_deepks_test.h | 13 +- .../module_deepks/test/Makefile.Objects | 2 - .../module_deepks/test/main_deepks.cpp | 66 +- .../module_deepks/v_delta_precalc.cpp | 346 ---------- .../gdmepsl_0_ref.dat | 195 ++++++ .../gdmepsl_1_ref.dat | 195 ++++++ .../gdmepsl_2_ref.dat | 195 ++++++ .../gdmepsl_3_ref.dat | 195 ++++++ .../gdmepsl_4_ref.dat | 195 ++++++ .../gdmepsl_5_ref.dat | 195 ++++++ .../604_NO_deepks_ut_CH4_gamma/gdmx_0_ref.dat | 146 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmx_1_ref.dat | 134 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmx_2_ref.dat | 134 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmx_3_ref.dat | 134 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmx_4_ref.dat | 138 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmy_0_ref.dat | 140 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmy_1_ref.dat | 132 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmy_2_ref.dat | 138 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmy_3_ref.dat | 132 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmy_4_ref.dat | 132 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmz_0_ref.dat | 136 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmz_1_ref.dat | 138 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmz_2_ref.dat | 130 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmz_3_ref.dat | 134 ++-- .../604_NO_deepks_ut_CH4_gamma/gdmz_4_ref.dat | 136 ++-- 50 files changed, 3767 insertions(+), 2500 deletions(-) delete mode 100644 source/module_hamilt_lcao/module_deepks/LCAO_deepks_mpi.cpp create mode 100644 source/module_hamilt_lcao/module_deepks/cal_gdmepsl.cpp rename source/module_hamilt_lcao/module_deepks/{cal_descriptor.cpp => deepks_descriptor.cpp} (51%) create mode 100644 source/module_hamilt_lcao/module_deepks/deepks_descriptor.h create mode 100644 source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp create mode 100644 source/module_hamilt_lcao/module_deepks/deepks_vdpre.h delete mode 100644 source/module_hamilt_lcao/module_deepks/v_delta_precalc.cpp create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmepsl_0_ref.dat create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmepsl_1_ref.dat create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmepsl_2_ref.dat create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmepsl_3_ref.dat create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmepsl_4_ref.dat create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmepsl_5_ref.dat diff --git a/source/Makefile.Objects b/source/Makefile.Objects index f209a16513..76e51cfbce 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -192,21 +192,21 @@ OBJS_CELL=atom_pseudo.o\ OBJS_DEEPKS=LCAO_deepks.o\ deepks_force.o\ + deepks_descriptor.o\ deepks_orbital.o\ + deepks_orbpre.o\ + deepks_vdpre.o\ + deepks_hmat.o\ LCAO_deepks_io.o\ - LCAO_deepks_mpi.o\ LCAO_deepks_pdm.o\ LCAO_deepks_phialpha.o\ LCAO_deepks_torch.o\ LCAO_deepks_vdelta.o\ - deepks_hmat.o\ LCAO_deepks_interface.o\ - deepks_orbpre.o\ cal_gdmx.o\ + cal_gdmepsl.o\ cal_gedm.o\ cal_gvx.o\ - cal_descriptor.o\ - v_delta_precalc.o\ OBJS_ELECSTAT=elecstate.o\ diff --git a/source/module_esolver/esolver_ks.h b/source/module_esolver/esolver_ks.h index 16932bcc6a..00e1352c50 100644 --- a/source/module_esolver/esolver_ks.h +++ b/source/module_esolver/esolver_ks.h @@ -55,7 +55,7 @@ class ESolver_KS : public ESolver_FP virtual void after_scf(UnitCell& ucell, const int istep) override; //! It should be replaced by a function in Hamilt Class - virtual void update_pot(UnitCell& ucell, const int istep, const int iter) {}; + virtual void update_pot(UnitCell& ucell, const int istep, const int iter){}; //! Hamiltonian hamilt::Hamilt* p_hamilt = nullptr; @@ -72,7 +72,7 @@ class ESolver_KS : public ESolver_FP //! Electronic wavefunctions psi::Psi* psi = nullptr; - //! plane wave or LCAO + //! plane wave or LCAO std::string basisname; //! number of electrons @@ -83,18 +83,18 @@ class ESolver_KS : public ESolver_FP //! the start time of scf iteration #ifdef __MPI - double iter_time; + double iter_time; #else std::chrono::system_clock::time_point iter_time; #endif - double diag_ethr; //! the threshold for diagonalization - double scf_thr; //! scf density threshold - double scf_ene_thr; //! scf energy threshold - double drho; //! the difference between rho_in (before HSolver) and rho_out (After HSolver) - double hsolver_error; //! the error of HSolver - int maxniter; //! maximum iter steps for scf - int niter; //! iter steps actually used in scf + double diag_ethr; //! the threshold for diagonalization + double scf_thr; //! scf density threshold + double scf_ene_thr; //! scf energy threshold + double drho; //! the difference between rho_in (before HSolver) and rho_out (After HSolver) + double hsolver_error; //! the error of HSolver + int maxniter; //! maximum iter steps for scf + int niter; //! iter steps actually used in scf }; } // namespace ModuleESolver #endif diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp index bc98636d3a..89f328e12f 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp @@ -513,18 +513,14 @@ void Force_Stress_LCAO::getForceStress(UnitCell& ucell, if (!PARAM.inp.deepks_equiv) // training with force label not supported by equivariant version now { + torch::Tensor gdmx; if (PARAM.globalv.gamma_only_local) { const std::vector>& dm_gamma = dynamic_cast*>(pelec)->get_DM()->get_DMK_vector(); - GlobalC::ld.cal_gdmx(dm_gamma, - ucell, - orb, - gd, - kv.get_nks(), - kv.kvec_d, - GlobalC::ld.phialpha, - isstress); + + GlobalC::ld + .cal_gdmx(dm_gamma, ucell, orb, gd, kv.get_nks(), kv.kvec_d, GlobalC::ld.phialpha, gdmx); } else { @@ -533,25 +529,25 @@ void Force_Stress_LCAO::getForceStress(UnitCell& ucell, ->get_DM() ->get_DMK_vector(); - GlobalC::ld - .cal_gdmx(dm_k, ucell, orb, gd, kv.get_nks(), kv.kvec_d, GlobalC::ld.phialpha, isstress); + GlobalC::ld.cal_gdmx(dm_k, ucell, orb, gd, kv.get_nks(), kv.kvec_d, GlobalC::ld.phialpha, gdmx); } if (PARAM.inp.deepks_out_unittest) { - GlobalC::ld.check_gdmx(ucell.nat); + GlobalC::ld.check_gdmx(ucell.nat, gdmx); } std::vector gevdm; GlobalC::ld.cal_gevdm(ucell.nat, gevdm); - GlobalC::ld.cal_gvx(ucell.nat, gevdm); + torch::Tensor gvx; + GlobalC::ld.cal_gvx(ucell.nat, gevdm, gdmx, gvx); if (PARAM.inp.deepks_out_unittest) { - GlobalC::ld.check_gvx(ucell.nat); + GlobalC::ld.check_gvx(ucell.nat, gvx); } LCAO_deepks_io::save_npy_gvx(ucell.nat, GlobalC::ld.des_per_atom, - GlobalC::ld.gvx_tensor, + gvx, PARAM.globalv.global_out_dir, GlobalV::MY_RANK); } @@ -715,6 +711,12 @@ void Force_Stress_LCAO::getForceStress(UnitCell& ucell, { scs(i, j) += stress_exx(i, j); } +#endif +#ifdef __DEEPKS + if (PARAM.inp.deepks_scf) + { + scs(i, j) += svnl_dalpha(i, j); + } #endif } } @@ -726,47 +728,61 @@ void Force_Stress_LCAO::getForceStress(UnitCell& ucell, #ifdef __DEEPKS if (PARAM.inp.deepks_out_labels) // not parallelized yet { - const std::string file_s = PARAM.globalv.global_out_dir + "deepks_sbase.npy"; + const std::string file_stot = PARAM.globalv.global_out_dir + "deepks_stot.npy"; LCAO_deepks_io::save_npy_s(scs, - file_s, - ucell.omega, - GlobalV::MY_RANK); // change to energy unit Ry when printing, S_base; - } - if (PARAM.inp.deepks_scf) - { - if (ModuleSymmetry::Symmetry::symm_flag == 1) - { - symm->symmetrize_mat3(svnl_dalpha, ucell.lat); - } // end symmetry - for (int i = 0; i < 3; i++) - { - for (int j = 0; j < 3; j++) - { - scs(i, j) += svnl_dalpha(i, j); - } - } - } - if (PARAM.inp.deepks_out_labels) // not parallelized yet - { - const std::string file_s = PARAM.globalv.global_out_dir + "deepks_stot.npy"; - LCAO_deepks_io::save_npy_s(scs, - file_s, + file_stot, ucell.omega, GlobalV::MY_RANK); // change to energy unit Ry when printing, S_tot, w/ model // wenfei add 2021/11/2 if (PARAM.inp.deepks_scf) { + const std::string file_sbase = PARAM.globalv.global_out_dir + "deepks_sbase.npy"; + LCAO_deepks_io::save_npy_s(scs - svnl_dalpha, + file_sbase, + ucell.omega, + GlobalV::MY_RANK); // change to energy unit Ry when printing, S_base; if (!PARAM.inp.deepks_equiv) // training with stress label not supported by equivariant version now { + torch::Tensor gdmepsl; + if (PARAM.globalv.gamma_only_local) + { + const std::vector>& dm_gamma + = dynamic_cast*>(pelec)->get_DM()->get_DMK_vector(); + + GlobalC::ld.cal_gdmepsl(dm_gamma, + ucell, + orb, + gd, + kv.get_nks(), + kv.kvec_d, + GlobalC::ld.phialpha, + gdmepsl); + } + else + { + const std::vector>>& dm_k + = dynamic_cast>*>(pelec) + ->get_DM() + ->get_DMK_vector(); + + GlobalC::ld + .cal_gdmepsl(dm_k, ucell, orb, gd, kv.get_nks(), kv.kvec_d, GlobalC::ld.phialpha, gdmepsl); + } + if (PARAM.inp.deepks_out_unittest) + { + GlobalC::ld.check_gdmepsl(gdmepsl); + } + std::vector gevdm; GlobalC::ld.cal_gevdm(ucell.nat, gevdm); - GlobalC::ld.cal_gvepsl(ucell.nat, gevdm); + torch::Tensor gvepsl; + GlobalC::ld.cal_gvepsl(ucell.nat, gevdm, gdmepsl, gvepsl); LCAO_deepks_io::save_npy_gvepsl(ucell.nat, GlobalC::ld.des_per_atom, - GlobalC::ld.gvepsl_tensor, + gvepsl, PARAM.globalv.global_out_dir, GlobalV::MY_RANK); // unitless, grad_vepsl } diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp index 83f7987dd7..cdcf7bb4cc 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp @@ -248,13 +248,19 @@ void Force_LCAO::ftable(const bool isforce, #ifdef __DEEPKS const std::vector>& dm_gamma = dm->get_DMK_vector(); + std::vector descriptor; if (PARAM.inp.deepks_scf) { // when deepks_scf is on, the init pdm should be same as the out pdm, so we should not recalculate the pdm // GlobalC::ld.cal_projected_DM(dm, ucell, orb, gd); - GlobalC::ld.cal_descriptor(ucell.nat); - GlobalC::ld.cal_gedm(ucell.nat); + DeePKS_domain::cal_descriptor(ucell.nat, + GlobalC::ld.inlmax, + GlobalC::ld.inl_l, + GlobalC::ld.pdm, + descriptor, + GlobalC::ld.des_per_atom); + GlobalC::ld.cal_gedm(ucell.nat, descriptor); const int nks = 1; DeePKS_domain::cal_f_delta(dm_gamma, @@ -305,7 +311,12 @@ void Force_LCAO::ftable(const bool isforce, GlobalC::ld.check_projected_dm(); - GlobalC::ld.check_descriptor(ucell, PARAM.globalv.global_out_dir); + DeePKS_domain::check_descriptor(GlobalC::ld.inlmax, + GlobalC::ld.des_per_atom, + GlobalC::ld.inl_l, + ucell, + PARAM.globalv.global_out_dir, + descriptor); GlobalC::ld.check_gedm(); diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp index 7739a02338..e8a7bd5c49 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp @@ -349,9 +349,14 @@ void Force_LCAO>::ftable(const bool isforce, // when deepks_scf is on, the init pdm should be same as the out pdm, so we should not recalculate the pdm // GlobalC::ld.cal_projected_DM(dm, ucell, orb, gd); - GlobalC::ld.cal_descriptor(ucell.nat); - - GlobalC::ld.cal_gedm(ucell.nat); + std::vector descriptor; + DeePKS_domain::cal_descriptor(ucell.nat, + GlobalC::ld.inlmax, + GlobalC::ld.inl_l, + GlobalC::ld.pdm, + descriptor, + GlobalC::ld.des_per_atom); + GlobalC::ld.cal_gedm(ucell.nat, descriptor); DeePKS_domain::cal_f_delta>(dm_k, ucell, diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp index 95559724ba..00de8f1149 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp @@ -58,7 +58,7 @@ void hamilt::DeePKS>::initialize_HR(const Grid_Driv this->H_V_delta = new HContainer(paraV); if (std::is_same::value) { - //this->H_V_delta = new HContainer(paraV); + // this->H_V_delta = new HContainer(paraV); this->H_V_delta->fix_gamma(); } @@ -138,8 +138,8 @@ void hamilt::DeePKS>::initialize_HR(const Grid_Driv // if (std::is_same::value) // { this->H_V_delta->allocate(nullptr, true); - // expand hR with H_V_delta - // update : for computational rigor, gamma-only and multi-k cases both have full size of Hamiltonian of DeePKS now + // expand hR with H_V_delta + // update : for computational rigor, gamma-only and multi-k cases both have full size of Hamiltonian of DeePKS now this->hR->add(*this->H_V_delta); this->hR->allocate(nullptr, false); // } @@ -161,8 +161,15 @@ void hamilt::DeePKS>::contributeHR() ModuleBase::timer::tick("DeePKS", "contributeHR"); GlobalC::ld.cal_projected_DM(this->DM, *this->ucell, *ptr_orb_, *(this->gd)); - GlobalC::ld.cal_descriptor(this->ucell->nat); - GlobalC::ld.cal_gedm(this->ucell->nat); + + std::vector descriptor; + DeePKS_domain::cal_descriptor(this->ucell->nat, + GlobalC::ld.inlmax, + GlobalC::ld.inl_l, + GlobalC::ld.pdm, + descriptor, + GlobalC::ld.des_per_atom); + GlobalC::ld.cal_gedm(this->ucell->nat, descriptor); // // recalculate the H_V_delta // if (this->H_V_delta == nullptr) diff --git a/source/module_hamilt_lcao/module_deepks/CMakeLists.txt b/source/module_hamilt_lcao/module_deepks/CMakeLists.txt index bc6c2356e3..f2d54e070e 100644 --- a/source/module_hamilt_lcao/module_deepks/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_deepks/CMakeLists.txt @@ -1,22 +1,22 @@ if(ENABLE_DEEPKS) list(APPEND objects LCAO_deepks.cpp + deepks_descriptor.cpp deepks_force.cpp deepks_orbital.cpp + deepks_orbpre.cpp + deepks_vdpre.cpp + deepks_hmat.cpp LCAO_deepks_io.cpp - LCAO_deepks_mpi.cpp LCAO_deepks_pdm.cpp LCAO_deepks_phialpha.cpp LCAO_deepks_torch.cpp LCAO_deepks_vdelta.cpp - deepks_hmat.cpp LCAO_deepks_interface.cpp - deepks_orbpre.cpp cal_gdmx.cpp + cal_gdmepsl.cpp cal_gedm.cpp cal_gvx.cpp - cal_descriptor.cpp - v_delta_precalc.cpp ) add_library( diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp index bffeb97efd..cbfb5eb4cb 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp @@ -7,15 +7,8 @@ // 1. subroutines that are related to calculating descriptors: // - init : allocates some arrays // - init_index : records the index (inl) -// 2. subroutines that are related to calculating force label: -// - init_gdmx : allocates gdmx; it is a private subroutine -// - del_gdmx : releases gdmx -// 3. subroutines that are related to calculating force label: -// - init_gdmepsl : allocates gdm_epsl; it is a private subroutine -// - del_gdmepsl : releases gdm_epsl -// 4. subroutines that are related to V_delta: -// - allocate_V_delta : allocates H_V_delta; if calculating force, it also calls -// init_gdmx, as well as allocating F_delta +// 2. subroutines that are related to V_delta: +// - allocate_V_delta : allocates H_V_delta; if calculating force, it also allocates F_delta #ifdef __DEEPKS @@ -57,8 +50,6 @@ LCAO_Deepks::~LCAO_Deepks() } delete[] gedm; } - - del_gdmx(); } void LCAO_Deepks::init(const LCAO_Orbitals& orb, @@ -120,7 +111,6 @@ void LCAO_Deepks::init(const LCAO_Orbitals& orb, int nm = 2 * inl_l[inl] + 1; pdm_size += nm * nm; this->pdm[inl] = torch::zeros({nm, nm}, torch::kFloat64); - // this->pdm[inl].requires_grad_(true); } } else @@ -196,101 +186,6 @@ void LCAO_Deepks::init_index(const int ntype, return; } -void LCAO_Deepks::init_gdmx(const int nat) -{ - this->gdmx = new double**[nat]; - this->gdmy = new double**[nat]; - this->gdmz = new double**[nat]; - int pdm_size = 0; - if (!PARAM.inp.deepks_equiv) - { - pdm_size = (this->lmaxd * 2 + 1) * (this->lmaxd * 2 + 1); - } - else - { - pdm_size = this->des_per_atom; - } - - for (int iat = 0; iat < nat; iat++) - { - this->gdmx[iat] = new double*[inlmax]; - this->gdmy[iat] = new double*[inlmax]; - this->gdmz[iat] = new double*[inlmax]; - for (int inl = 0; inl < inlmax; inl++) - { - this->gdmx[iat][inl] = new double[pdm_size]; - this->gdmy[iat][inl] = new double[pdm_size]; - this->gdmz[iat][inl] = new double[pdm_size]; - ModuleBase::GlobalFunc::ZEROS(gdmx[iat][inl], pdm_size); - ModuleBase::GlobalFunc::ZEROS(gdmy[iat][inl], pdm_size); - ModuleBase::GlobalFunc::ZEROS(gdmz[iat][inl], pdm_size); - } - } - this->nat_gdm = nat; - return; -} - -// void LCAO_Deepks::del_gdmx(const int nat) -void LCAO_Deepks::del_gdmx() -{ - for (int iat = 0; iat < nat_gdm; iat++) - { - for (int inl = 0; inl < inlmax; inl++) - { - delete[] this->gdmx[iat][inl]; - delete[] this->gdmy[iat][inl]; - delete[] this->gdmz[iat][inl]; - } - delete[] this->gdmx[iat]; - delete[] this->gdmy[iat]; - delete[] this->gdmz[iat]; - } - delete[] this->gdmx; - delete[] this->gdmy; - delete[] this->gdmz; - return; -} - -void LCAO_Deepks::init_gdmepsl() -{ - this->gdm_epsl = new double**[6]; - - int pdm_size = 0; - if (!PARAM.inp.deepks_equiv) - { - pdm_size = (this->lmaxd * 2 + 1) * (this->lmaxd * 2 + 1); - } - else - { - pdm_size = this->des_per_atom; - } - - for (int ipol = 0; ipol < 6; ipol++) - { - this->gdm_epsl[ipol] = new double*[inlmax]; - for (int inl = 0; inl < inlmax; inl++) - { - this->gdm_epsl[ipol][inl] = new double[pdm_size]; - ModuleBase::GlobalFunc::ZEROS(gdm_epsl[ipol][inl], pdm_size); - } - } - return; -} - -void LCAO_Deepks::del_gdmepsl() -{ - for (int ipol = 0; ipol < 6; ipol++) - { - for (int inl = 0; inl < inlmax; inl++) - { - delete[] this->gdm_epsl[ipol][inl]; - } - delete[] this->gdm_epsl[ipol]; - } - delete[] this->gdm_epsl; - return; -} - void LCAO_Deepks::allocate_V_delta(const int nat, const int nks) { ModuleBase::TITLE("LCAO_Deepks", "allocate_V_delta"); @@ -330,116 +225,6 @@ void LCAO_Deepks::allocate_V_delta(const int nat, const int nks) this->gedm[inl] = new double[pdm_size]; ModuleBase::GlobalFunc::ZEROS(this->gedm[inl], pdm_size); } - if (PARAM.inp.cal_force) - { - if (PARAM.inp.deepks_out_labels) - { - this->init_gdmx(nat); - this->init_gdmepsl(); - } - // gdmx is used only in calculating gvx - } - - return; -} - -void LCAO_Deepks::init_v_delta_pdm_shell(const int nks, const int nlocal) -{ - const int mn_size = (2 * this->lmaxd + 1) * (2 * this->lmaxd + 1); - if (nks == 1) - { - this->v_delta_pdm_shell = new double****[nks]; - for (int iks = 0; iks < nks; iks++) - { - this->v_delta_pdm_shell[iks] = new double***[nlocal]; - - for (int mu = 0; mu < nlocal; mu++) - { - this->v_delta_pdm_shell[iks][mu] = new double**[nlocal]; - - for (int nu = 0; nu < nlocal; nu++) - { - this->v_delta_pdm_shell[iks][mu][nu] = new double*[this->inlmax]; - - for (int inl = 0; inl < this->inlmax; inl++) - { - this->v_delta_pdm_shell[iks][mu][nu][inl] = new double[mn_size]; - ModuleBase::GlobalFunc::ZEROS(v_delta_pdm_shell[iks][mu][nu][inl], mn_size); - } - } - } - } - } - else - { - this->v_delta_pdm_shell_complex = new std::complex****[nks]; - for (int iks = 0; iks < nks; iks++) - { - this->v_delta_pdm_shell_complex[iks] = new std::complex***[nlocal]; - - for (int mu = 0; mu < nlocal; mu++) - { - this->v_delta_pdm_shell_complex[iks][mu] = new std::complex**[nlocal]; - - for (int nu = 0; nu < nlocal; nu++) - { - this->v_delta_pdm_shell_complex[iks][mu][nu] = new std::complex*[this->inlmax]; - - for (int inl = 0; inl < this->inlmax; inl++) - { - this->v_delta_pdm_shell_complex[iks][mu][nu][inl] = new std::complex[mn_size]; - ModuleBase::GlobalFunc::ZEROS(v_delta_pdm_shell_complex[iks][mu][nu][inl], mn_size); - } - } - } - } - } - - return; -} - -void LCAO_Deepks::del_v_delta_pdm_shell(const int nks, const int nlocal) -{ - if (nks == 1) - { - for (int iks = 0; iks < nks; iks++) - { - for (int mu = 0; mu < nlocal; mu++) - { - for (int nu = 0; nu < nlocal; nu++) - { - for (int inl = 0; inl < this->inlmax; inl++) - { - delete[] this->v_delta_pdm_shell[iks][mu][nu][inl]; - } - delete[] this->v_delta_pdm_shell[iks][mu][nu]; - } - delete[] this->v_delta_pdm_shell[iks][mu]; - } - delete[] this->v_delta_pdm_shell[iks]; - } - delete[] this->v_delta_pdm_shell; - } - else - { - for (int iks = 0; iks < nks; iks++) - { - for (int mu = 0; mu < nlocal; mu++) - { - for (int nu = 0; nu < nlocal; nu++) - { - for (int inl = 0; inl < this->inlmax; inl++) - { - delete[] this->v_delta_pdm_shell_complex[iks][mu][nu][inl]; - } - delete[] this->v_delta_pdm_shell_complex[iks][mu][nu]; - } - delete[] this->v_delta_pdm_shell_complex[iks][mu]; - } - delete[] this->v_delta_pdm_shell_complex[iks]; - } - delete[] this->v_delta_pdm_shell_complex; - } return; } diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h index 9238ed73fd..e1d4fb13b2 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h @@ -3,10 +3,12 @@ #ifdef __DEEPKS +#include "deepks_descriptor.h" #include "deepks_force.h" #include "deepks_hmat.h" #include "deepks_orbital.h" #include "deepks_orbpre.h" +#include "deepks_vdpre.h" #include "module_base/complexmatrix.h" #include "module_base/intarray.h" #include "module_base/matrix.h" @@ -108,44 +110,12 @@ class LCAO_Deepks // [nat][nlm*nlm] for equivariant version std::vector pdm; - // descriptors - std::vector d_tensor; - // gedm:dE/dD, [tot_Inl][2l+1][2l+1] (E: Hartree) std::vector gedm_tensor; - // gdmx: dD/dX \sum_{mu,nu} 2*c_mu*c_nu * - double*** gdmx; //[natom][tot_Inl][2l+1][2l+1] - double*** gdmy; - double*** gdmz; - - // gdm_epsl: dD/d\epsilon_{\alpha\beta} - double*** gdm_epsl; //[6][tot_Inl][2l+1][2l+1] - - // dD/d\epsilon_{\alpha\beta}, tensor form of gdm_epsl - std::vector gdmepsl_vector; - - // gv_epsl:d(d)/d\epsilon_{\alpha\beta}, [natom][6][des_per_atom] - torch::Tensor gvepsl_tensor; - /// dE/dD, autograd from loaded model(E: Ry) double** gedm; //[tot_Inl][2l+1][2l+1] - // gvx:d(d)/dX, [natom][3][natom][des_per_atom] - torch::Tensor gvx_tensor; - - // dD/dX, tensor form of gdmx - std::vector gdmr_vector; - - // v_delta_pdm_shell[nks,nlocal,nlocal,Inl,nm*nm] = overlap * overlap - double***** v_delta_pdm_shell; - std::complex***** v_delta_pdm_shell_complex; // for multi-k - // v_delta_precalc[nks,nlocal,nlocal,NAt,NDscrpt] = gvdm * v_delta_pdm_shell; - torch::Tensor v_delta_precalc_tensor; - // for v_delta==2 , new v_delta_precalc storage method - torch::Tensor phialpha_tensor; - torch::Tensor gevdm_tensor; - /// size of descriptor(projector) basis set int n_descriptor; @@ -176,12 +146,8 @@ class LCAO_Deepks // 1. subroutines that are related to calculating descriptors: // - init : allocates some arrays // - init_index : records the index (inl) - // 2. subroutines that are related to calculating force label: - // - init_gdmx : allocates gdmx; it is a private subroutine - // - del_gdmx : releases gdmx - // 3. subroutines that are related to V_delta: - // - allocate_V_delta : allocates H_V_delta; if calculating force, it also calls - // init_gdmx, as well as allocating F_delta + // 2. subroutines that are related to V_delta: + // - allocate_V_delta : allocates H_V_delta; if calculating force, it also allocates F_delta public: explicit LCAO_Deepks(); @@ -199,23 +165,10 @@ class LCAO_Deepks /// Allocate memory for correction to Hamiltonian void allocate_V_delta(const int nat, const int nks = 1); - // array for storing gdmx, used for calculating gvx - void init_gdmx(const int nat); - // void del_gdmx(const int nat); - void del_gdmx(); - - // array for storing gdm_epsl, used for calculating gvx - void init_gdmepsl(); - void del_gdmepsl(); - private: // arrange index of descriptor in all atoms void init_index(const int ntype, const int nat, std::vector na, const int tot_inl, const LCAO_Orbitals& orb); - // for v_delta label calculation; xinyuan added on 2023-2-22 - void init_v_delta_pdm_shell(const int nks, const int nlocal); - void del_v_delta_pdm_shell(const int nks, const int nlocal); - //------------------- // LCAO_deepks_phialpha.cpp //------------------- @@ -263,7 +216,7 @@ class LCAO_Deepks // 1. cal_projected_DM, which is used for calculating pdm // 2. check_projected_dm, which prints pdm to descriptor.dat - // 3. cal_gdmx, calculating gdmx (and optionally gdm_epsl for stress) + // 3. cal_gdmx, calculating gdmx (and optionally gdmepsl for stress) // 4. check_gdmx, which prints gdmx to a series of .dat files public: @@ -295,9 +248,22 @@ class LCAO_Deepks const int nks, const std::vector>& kvec_d, std::vector*> phialpha, - const bool isstress); + torch::Tensor& gdmx); - void check_gdmx(const int nat); + void check_gdmx(const int nat, const torch::Tensor& gdmx); + + template + void cal_gdmepsl( // const ModuleBase::matrix& dm, + const std::vector>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Grid_Driver& GridD, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + torch::Tensor& gdmepsl); + + void check_gdmepsl(const torch::Tensor& gdmepsl); /** * @brief set init_pdm to skip the calculation of pdm in SCF iteration @@ -344,16 +310,13 @@ class LCAO_Deepks // as well as subroutines that prints the results for checking // The file contains 8 subroutines: - // 1. cal_descriptor : obtains descriptors which are eigenvalues of pdm - // by calling torch::linalg::eigh - // 2. check_descriptor : prints descriptor for checking // 3. cal_gvx : gvx is used for training with force label, which is gradient of descriptors, // calculated by d(des)/dX = d(pdm)/dX * d(des)/d(pdm) = gdmx * gvdm // using einsum // 4. check_gvx : prints gvx into gvx.dat for checking // 5. cal_gvepsl : gvepsl is used for training with stress label, which is derivative of // descriptors wrt strain tensor, calculated by - // d(des)/d\epsilon_{ab} = d(pdm)/d\epsilon_{ab} * d(des)/d(pdm) = gdm_epsl * gvdm + // d(des)/d\epsilon_{ab} = d(pdm)/d\epsilon_{ab} * d(des)/d(pdm) = gdmepsl * gvdm // using einsum // 6. cal_gevdm : d(des)/d(pdm) // calculated using torch::autograd::grad @@ -362,25 +325,8 @@ class LCAO_Deepks // this is the term V(D) that enters the expression H_V_delta = |alpha>V(D)gvx ///---------------------------------------------------- - void cal_gvx(const int nat, const std::vector& gevdm); - void check_gvx(const int nat); + void cal_gvx(const int nat, const std::vector& gevdm, const torch::Tensor& gdmx, torch::Tensor& gvx); + void check_gvx(const int nat, const torch::Tensor& gvx); // for stress - void cal_gvepsl(const int nat, const std::vector& gevdm); + void cal_gvepsl(const int nat, + const std::vector& gevdm, + const torch::Tensor& gdmepsl, + torch::Tensor& gvepsl); // load the trained neural network model void load_model(const std::string& model_file); /// calculate partial of energy correction to descriptors - void cal_gedm(const int nat); + void cal_gedm(const int nat, const std::vector& descriptor); void check_gedm(); - void cal_gedm_equiv(const int nat); - - // calculates orbital_precalc - // template - // void cal_orbital_precalc(const std::vector& dm_hl, - // const int lmaxd, - // const int inlmax, - // const int nat, - // const int nks, - // const int* inl_l, - // const std::vector>& kvec_d, - // const std::vector*> phialpha, - // const std::vector gevdm, - // const ModuleBase::IntArray* inl_index, - // const UnitCell& ucell, - // const LCAO_Orbitals& orb, - // const Parallel_Orbitals& pv, - // const Grid_Driver& GridD, - // torch::Tensor& orbital_precalc); - - // calculates v_delta_precalc - template - void cal_v_delta_precalc(const int nlocal, - const int nat, - const int nks, - const std::vector>& kvec_d, - const UnitCell& ucell, - const LCAO_Orbitals& orb, - const Grid_Driver& GridD); - - template - void check_v_delta_precalc(const int nat, const int nks, const int nlocal); - - // prepare phialpha for outputting npy file - template - void prepare_phialpha(const int nlocal, - const int nat, - const int nks, - const std::vector>& kvec_d, - const UnitCell& ucell, - const LCAO_Orbitals& orb, - const Grid_Driver& GridD); - - template - void check_vdp_phialpha(const int nat, const int nks, const int nlocal); + void cal_gedm_equiv(const int nat, const std::vector& descriptor); - // prepare gevdm for outputting npy file - void prepare_gevdm(const int nat, const LCAO_Orbitals& orb); + // calculate gevdm void cal_gevdm(const int nat, std::vector& gevdm); - void check_vdp_gevdm(const int nat); private: const Parallel_Orbitals* pv; - -#ifdef __MPI - - public: - // reduces a dim 2 array - void allsum_deepks(int inlmax, // first dimension - int ndim, // second dimension - double** mat); // the array being reduced -#endif }; namespace GlobalC diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp index 8f2c4d8779..a6547f2187 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -69,7 +69,7 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, if (PARAM.inp.deepks_bandgap) { - const int nocc = (PARAM.inp.nelec+1) / 2; + const int nocc = (PARAM.inp.nelec + 1) / 2; std::vector o_tot(nks); for (int iks = 0; iks < nks; ++iks) { @@ -209,35 +209,68 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, if (PARAM.inp.deepks_v_delta == 1) // v_delta_precalc storage method 1 { - ld->cal_v_delta_precalc(nlocal, nat, nks, kvec_d, ucell, orb, GridD); + std::vector gevdm; + ld->cal_gevdm(nat, gevdm); + + torch::Tensor v_delta_precalc; + DeePKS_domain::cal_v_delta_precalc(nlocal, + ld->lmaxd, + ld->inlmax, + nat, + nks, + ld->inl_l, + kvec_d, + ld->phialpha, + gevdm, + ld->inl_index, + ucell, + orb, + *ParaV, + GridD, + v_delta_precalc); LCAO_deepks_io::save_npy_v_delta_precalc(nat, nks, nlocal, ld->des_per_atom, - ld->v_delta_precalc_tensor, + v_delta_precalc, PARAM.globalv.global_out_dir, my_rank); } else if (PARAM.inp.deepks_v_delta == 2) // v_delta_precalc storage method 2 { - ld->prepare_phialpha(nlocal, nat, nks, kvec_d, ucell, orb, GridD); + torch::Tensor phialpha_out; + DeePKS_domain::prepare_phialpha(nlocal, + ld->lmaxd, + ld->inlmax, + nat, + nks, + kvec_d, + ld->phialpha, + ucell, + orb, + *ParaV, + GridD, + phialpha_out); LCAO_deepks_io::save_npy_phialpha(nat, nks, nlocal, ld->inlmax, ld->lmaxd, - ld->phialpha_tensor, + phialpha_out, PARAM.globalv.global_out_dir, my_rank); + std::vector gevdm; + ld->cal_gevdm(nat, gevdm); - ld->prepare_gevdm(nat, orb); + torch::Tensor gevdm_out; + DeePKS_domain::prepare_gevdm(nat, ld->lmaxd, ld->inlmax, orb, gevdm, gevdm_out); LCAO_deepks_io::save_npy_gevdm(nat, ld->inlmax, ld->lmaxd, - ld->gevdm_tensor, + gevdm_out, PARAM.globalv.global_out_dir, my_rank); } @@ -264,9 +297,19 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, ld->check_projected_dm(); // print out the projected dm for NSCF calculaiton - ld->cal_descriptor(nat); // final descriptor - - ld->check_descriptor(ucell, PARAM.globalv.global_out_dir); + std::vector descriptor; + DeePKS_domain::cal_descriptor(nat, + ld->inlmax, + ld->inl_l, + ld->pdm, + descriptor, + ld->des_per_atom); // final descriptor + DeePKS_domain::check_descriptor(ld->inlmax, + ld->des_per_atom, + ld->inl_l, + ucell, + PARAM.globalv.global_out_dir, + descriptor); if (PARAM.inp.deepks_out_labels) { @@ -275,7 +318,7 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, ld->inlmax, ld->inl_l, PARAM.inp.deepks_equiv, - ld->d_tensor, + descriptor, PARAM.globalv.global_out_dir, GlobalV::MY_RANK); // libnpy needed } diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.cpp index fdf3ba7e38..c0b1b3cd93 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.cpp @@ -100,7 +100,7 @@ void LCAO_deepks_io::save_npy_d(const int nat, const int inlmax, const int* inl_l, const bool deepks_equiv, - const std::vector& d_tensor, + const std::vector& descriptor, const std::string& out_dir, const int rank) { @@ -118,10 +118,11 @@ void LCAO_deepks_io::save_npy_d(const int nat, std::vector npy_des; for (int inl = 0; inl < inlmax; ++inl) { + auto accessor = descriptor[inl].accessor(); int nm = 2 * inl_l[inl] + 1; for (int im = 0; im < nm; im++) { - npy_des.push_back(d_tensor[inl].index({im}).item().toDouble()); + npy_des.push_back(accessor[im]); } } const long unsigned dshape[] = {static_cast(nat), static_cast(des_per_atom)}; @@ -138,9 +139,10 @@ void LCAO_deepks_io::save_npy_d(const int nat, std::vector npy_des; for (int iat = 0; iat < nat; iat++) { + auto accessor = descriptor[iat].accessor(); for (int i = 0; i < des_per_atom; i++) { - npy_des.push_back(d_tensor[iat].index({i}).item().toDouble()); + npy_des.push_back(accessor[i]); } } const long unsigned dshape[] = {static_cast(nat), static_cast(des_per_atom)}; @@ -157,7 +159,7 @@ void LCAO_deepks_io::save_npy_d(const int nat, // saves gvx into grad_vx.npy void LCAO_deepks_io::save_npy_gvx(const int nat, const int des_per_atom, - const torch::Tensor& gvx_tensor, + const torch::Tensor& gvx, const std::string& out_dir, const int rank) { @@ -178,6 +180,7 @@ void LCAO_deepks_io::save_npy_gvx(const int nat, static_cast(des_per_atom)}; std::vector npy_gvx; + auto accessor = gvx.accessor(); for (int ibt = 0; ibt < nat; ++ibt) { for (int i = 0; i < 3; i++) @@ -186,7 +189,7 @@ void LCAO_deepks_io::save_npy_gvx(const int nat, { for (int p = 0; p < des_per_atom; ++p) { - npy_gvx.push_back(gvx_tensor.index({ibt, i, iat, p}).item().toDouble()); + npy_gvx.push_back(accessor[ibt][i][iat][p]); } } } @@ -200,7 +203,7 @@ void LCAO_deepks_io::save_npy_gvx(const int nat, // saves gvx into grad_vepsl.npy void LCAO_deepks_io::save_npy_gvepsl(const int nat, const int des_per_atom, - const torch::Tensor& gvepsl_tensor, + const torch::Tensor& gvepsl, const std::string& out_dir, const int rank) { @@ -216,6 +219,7 @@ void LCAO_deepks_io::save_npy_gvepsl(const int nat, const long unsigned gshape[] = {6UL, static_cast(nat), static_cast(des_per_atom)}; std::vector npy_gvepsl; + auto accessor = gvepsl.accessor(); for (int i = 0; i < 6; i++) { @@ -224,7 +228,7 @@ void LCAO_deepks_io::save_npy_gvepsl(const int nat, for (int p = 0; p < des_per_atom; ++p) { - npy_gvepsl.push_back(gvepsl_tensor.index({i, ibt, p}).item().toDouble()); + npy_gvepsl.push_back(accessor[i][ibt][p]); } } } @@ -341,13 +345,14 @@ void LCAO_deepks_io::save_npy_orbital_precalc(const int nat, = {static_cast(nks), static_cast(nat), static_cast(des_per_atom)}; std::vector npy_orbital_precalc; + auto accessor = orbital_precalc.accessor(); for (int iks = 0; iks < nks; ++iks) { for (int iat = 0; iat < nat; ++iat) { for (int p = 0; p < des_per_atom; ++p) { - npy_orbital_precalc.push_back(orbital_precalc.index({iks, iat, p}).item().toDouble()); + npy_orbital_precalc.push_back(accessor[iks][iat][p]); } } } @@ -394,7 +399,7 @@ void LCAO_deepks_io::save_npy_v_delta_precalc(const int nat, const int nks, const int nlocal, const int des_per_atom, - const torch::Tensor& v_delta_precalc_tensor, + const torch::Tensor& v_delta_precalc, const std::string& out_dir, const int rank) { @@ -415,6 +420,9 @@ void LCAO_deepks_io::save_npy_v_delta_precalc(const int nat, static_cast(des_per_atom)}; std::vector npy_v_delta_precalc; + auto accessor + = v_delta_precalc + .accessor::value, double, c10::complex>, 5>(); for (int iks = 0; iks < nks; ++iks) { for (int mu = 0; mu < nlocal; ++mu) @@ -427,15 +435,13 @@ void LCAO_deepks_io::save_npy_v_delta_precalc(const int nat, { if constexpr (std::is_same::value) { - npy_v_delta_precalc.push_back( - v_delta_precalc_tensor.index({iks, mu, nu, iat, p}).item().toDouble()); + npy_v_delta_precalc.push_back(accessor[iks][mu][nu][iat][p]); } else { - std::complex value( - torch::real(v_delta_precalc_tensor.index({iks, mu, nu, iat, p})).item(), - torch::imag(v_delta_precalc_tensor.index({iks, mu, nu, iat, p})).item()); - npy_v_delta_precalc.push_back(value); + c10::complex tmp_c10 = accessor[iks][mu][nu][iat][p]; + std::complex tmp = std::complex(tmp_c10.real(), tmp_c10.imag()); + npy_v_delta_precalc.push_back(tmp); } } } @@ -473,6 +479,9 @@ void LCAO_deepks_io::save_npy_phialpha(const int nat, static_cast(nlocal), static_cast(mmax)}; std::vector npy_phialpha; + auto accessor + = phialpha_tensor + .accessor::value, double, c10::complex>, 5>(); for (int iat = 0; iat < nat; iat++) { for (int nl = 0; nl < nlmax; nl++) @@ -485,14 +494,13 @@ void LCAO_deepks_io::save_npy_phialpha(const int nat, { if constexpr (std::is_same::value) { - npy_phialpha.push_back(phialpha_tensor.index({iat, nl, iks, mu, m}).item().toDouble()); + npy_phialpha.push_back(accessor[iat][nl][iks][mu][m]); } else { - std::complex value( - torch::real(phialpha_tensor.index({iat, nl, iks, mu, m})).item(), - torch::imag(phialpha_tensor.index({iat, nl, iks, mu, m})).item()); - npy_phialpha.push_back(value); + c10::complex tmp_c10 = accessor[iat][nl][iks][mu][m]; + std::complex tmp = std::complex(tmp_c10.real(), tmp_c10.imag()); + npy_phialpha.push_back(tmp); } } } @@ -507,7 +515,7 @@ void LCAO_deepks_io::save_npy_phialpha(const int nat, void LCAO_deepks_io::save_npy_gevdm(const int nat, const int inlmax, const int lmaxd, - const torch::Tensor& gevdm_tensor, + const torch::Tensor& gevdm, const std::string& out_dir, const int rank) { @@ -529,6 +537,7 @@ void LCAO_deepks_io::save_npy_gevdm(const int nat, static_cast(mmax), static_cast(mmax)}; std::vector npy_gevdm; + auto accessor = gevdm.accessor(); for (int iat = 0; iat < nat; iat++) { for (int nl = 0; nl < nlmax; nl++) @@ -539,7 +548,7 @@ void LCAO_deepks_io::save_npy_gevdm(const int nat, { for (int n = 0; n < mmax; n++) { - npy_gevdm.push_back(gevdm_tensor.index({iat, nl, v, m, n}).item().toDouble()); + npy_gevdm.push_back(accessor[iat][nl][v][m][n]); } } } diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.h b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.h index 8c537f1e46..8bd3134007 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.h +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.h @@ -51,7 +51,7 @@ void save_npy_d(const int nat, const int inlmax, const int* inl_l, const bool deepks_equiv, - const std::vector& d_tensor, + const std::vector& descriptor, const std::string& out_dir, const int rank); @@ -68,7 +68,7 @@ void save_npy_f(const ModuleBase::matrix& f, /**<[in] \f$F_{base}\f$ or \f$F_{to void save_npy_gvx(const int nat, const int des_per_atom, - const torch::Tensor& gvx_tensor, + const torch::Tensor& gvx, const std::string& out_dir, const int rank); @@ -80,7 +80,7 @@ void save_npy_s(const ModuleBase::matrix& stress, /**<[in] \f$S_{base}\f$ or \f$ void save_npy_gvepsl(const int nat, const int des_per_atom, - const torch::Tensor& gvepsl_tensor, + const torch::Tensor& gvepsl, const std::string& out_dir, const int rank); @@ -110,7 +110,7 @@ void save_npy_v_delta_precalc(const int nat, const int nks, const int nlocal, const int des_per_atom, - const torch::Tensor& v_delta_precalc_tensor, + const torch::Tensor& v_delta_precalc, const std::string& out_dir, const int rank); @@ -128,7 +128,7 @@ void save_npy_phialpha(const int nat, void save_npy_gevdm(const int nat, const int inlmax, const int lmaxd, - const torch::Tensor& gevdm_tensor, + const torch::Tensor& gevdm, const std::string& out_dir, const int rank); }; // namespace LCAO_deepks_io diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_mpi.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_mpi.cpp deleted file mode 100644 index 3be7413ac4..0000000000 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_mpi.cpp +++ /dev/null @@ -1,23 +0,0 @@ -//This file contains only one subroutine, allsum_deepks -//which is used to perform allsum on a two-level pointer -//It is used in a few places in the deepks code - -#ifdef __DEEPKS - -#include "LCAO_deepks.h" -#include "module_base/parallel_reduce.h" - -#ifdef __MPI -void LCAO_Deepks::allsum_deepks( - int inlmax, //first dimension - int ndim, //second dimension - double** mat) //the array being reduced -{ - for(int inl=0;inlinlmax; inl++) { int nm = this->inl_l[inl] * 2 + 1; + auto accessor = this->pdm[inl].accessor(); for (int m1 = 0; m1 < nm; m1++) { for (int m2 = 0; m2 < nm; m2++) { double c; ifs >> c; - this->pdm[inl][m1][m2] = c; + accessor[m1][m2] = c; } } } @@ -63,11 +64,12 @@ void LCAO_Deepks::read_projected_DM(bool read_pdm_file, bool is_equiv, const Num pdm_size = nproj * nproj; for (int inl = 0; inl < this->inlmax; inl++) { + auto accessor = this->pdm[inl].accessor(); for (int ind = 0; ind < pdm_size; ind++) { double c; ifs >> c; - this->pdm[inl][ind] = c; + accessor[ind] = c; } } } @@ -324,12 +326,12 @@ void LCAO_Deepks::cal_projected_DM(const elecstate::DensityMatrix* d const int inl = this->inl_index[T0](I0, L0, N0); const int nm = 2 * L0 + 1; + auto accessor = this->pdm[inl].accessor(); for (int m1 = 0; m1 < nm; ++m1) // m1 = 1 for s, 3 for p, 5 for d { for (int m2 = 0; m2 < nm; ++m2) // m1 = 1 for s, 3 for p, 5 for d { - int ind = m1 * nm + m2; - pdm[inl][m1][m2] += ddot_(&row_size, + accessor[m1][m2] += ddot_(&row_size, g_1dmt.data() + index * row_size, &inc, s_1t.data() + index * row_size, @@ -343,6 +345,7 @@ void LCAO_Deepks::cal_projected_DM(const elecstate::DensityMatrix* d } else { + auto accessor = this->pdm[iat].accessor(); int index = 0, inc = 1; int nproj = 0; for (int il = 0; il < this->lmaxd + 1; il++) @@ -353,7 +356,7 @@ void LCAO_Deepks::cal_projected_DM(const elecstate::DensityMatrix* d { for (int jproj = 0; jproj < nproj; jproj++) { - pdm[iat][iproj * nproj + jproj] += ddot_(&row_size, + accessor[iproj * nproj + jproj] += ddot_(&row_size, g_1dmt.data() + index * row_size, &inc, s_1t.data() + index * row_size, @@ -386,11 +389,12 @@ void LCAO_Deepks::check_projected_dm() for (int inl = 0; inl < inlmax; inl++) { const int nm = 2 * this->inl_l[inl] + 1; + auto accessor = pdm[inl].accessor(); for (int m1 = 0; m1 < nm; m1++) { for (int m2 = 0; m2 < nm; m2++) { - ofs << pdm[inl][m1][m2].item() << " "; + ofs << accessor[m1][m2] << " "; } } ofs << std::endl; diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_torch.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_torch.cpp index 5d881f82f9..7ade93876a 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_torch.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_torch.cpp @@ -2,16 +2,14 @@ // including loading of model and calculating gradients // as well as subroutines that prints the results for checking -// The file contains 8 subroutines: +// The file contains 3 subroutines: // cal_gvepsl : gvepsl is used for training with stress label, which is derivative of // descriptors wrt strain tensor, calculated by -// d(des)/d\epsilon_{ab} = d(pdm)/d\epsilon_{ab} * d(des)/d(pdm) = gdm_epsl * gvdm +// d(des)/d\epsilon_{ab} = d(pdm)/d\epsilon_{ab} * d(des)/d(pdm) = gdmepsl * gvdm // using einsum // cal_gevdm : d(des)/d(pdm) // calculated using torch::autograd::grad // load_model : loads model for applying V_delta -// prepare_phialpha : prepare phialpha for outputting npy file -// prepare_gevdm : prepare gevdm for outputting npy file #ifdef __DEEPKS @@ -25,14 +23,16 @@ #include "module_parameter/parameter.h" // calculates stress of descriptors from gradient of projected density matrices -void LCAO_Deepks::cal_gvepsl(const int nat, const std::vector& gevdm) +// gv_epsl:d(d)/d\epsilon_{\alpha\beta}, [natom][6][des_per_atom] +void LCAO_Deepks::cal_gvepsl(const int nat, + const std::vector& gevdm, + const torch::Tensor& gdmepsl, + torch::Tensor& gvepsl) { ModuleBase::TITLE("LCAO_Deepks", "cal_gvepsl"); - if (!gdmepsl_vector.empty()) - { - gdmepsl_vector.erase(gdmepsl_vector.begin(), gdmepsl_vector.end()); - } - // gdmr_vector : nat(derivative) * 3 * inl(projector) * nm * nm + // dD/d\epsilon_{\alpha\beta}, tensor vector form of gdmepsl + std::vector gdmepsl_vector; + auto accessor = gdmepsl.accessor(); if (GlobalV::MY_RANK == 0) { // make gdmx as tensor @@ -40,9 +40,6 @@ void LCAO_Deepks::cal_gvepsl(const int nat, const std::vector& ge for (int nl = 0; nl < nlmax; ++nl) { std::vector bmmv; - // for (int ipol=0;ipol<6;++ipol) - //{ - // std::vector xmmv; for (int i = 0; i < 6; ++i) { std::vector ammv; @@ -55,7 +52,7 @@ void LCAO_Deepks::cal_gvepsl(const int nat, const std::vector& ge { for (int m2 = 0; m2 < nm; ++m2) { - mmv.push_back(this->gdm_epsl[i][inl][m1 * nm + m2]); + mmv.push_back(accessor[i][inl][m1][m2]); } } // nm^2 torch::Tensor mm @@ -65,12 +62,9 @@ void LCAO_Deepks::cal_gvepsl(const int nat, const std::vector& ge torch::Tensor bmm = torch::stack(ammv, 0); // nat*nm*nm bmmv.push_back(bmm); } - // torch::Tensor bmm = torch::stack(xmmv, 0); //3*nat*nm*nm - // bmmv.push_back(bmm); - //} - this->gdmepsl_vector.push_back(torch::stack(bmmv, 0)); // nbt*3*nat*nm*nm + gdmepsl_vector.push_back(torch::stack(bmmv, 0)); // nbt*3*nat*nm*nm } - assert(this->gdmepsl_vector.size() == nlmax); + assert(gdmepsl_vector.size() == nlmax); // einsum for each inl: // gdmepsl_vector : b:npol * a:inl(projector) * m:nm * n:nm @@ -80,15 +74,15 @@ void LCAO_Deepks::cal_gvepsl(const int nat, const std::vector& ge std::vector gvepsl_vector; for (int nl = 0; nl < nlmax; ++nl) { - gvepsl_vector.push_back(at::einsum("bamn, avmn->bav", {this->gdmepsl_vector[nl], gevdm[nl]})); + gvepsl_vector.push_back(at::einsum("bamn, avmn->bav", {gdmepsl_vector[nl], gevdm[nl]})); } // cat nv-> \sum_nl(nv) = \sum_nl(nm_nl)=des_per_atom // concatenate index a(inl) and m(nm) - this->gvepsl_tensor = torch::cat(gvepsl_vector, -1); - assert(this->gvepsl_tensor.size(0) == 6); - assert(this->gvepsl_tensor.size(1) == nat); - assert(this->gvepsl_tensor.size(2) == this->des_per_atom); + gvepsl = torch::cat(gvepsl_vector, -1); + assert(gvepsl.size(0) == 6); + assert(gvepsl.size(1) == nat); + assert(gvepsl.size(2) == this->des_per_atom); } return; @@ -156,289 +150,4 @@ void LCAO_Deepks::load_model(const std::string& deepks_model) return; } -// prepare_phialpha and prepare_gevdm for deepks_v_delta = 2 -template -void LCAO_Deepks::prepare_phialpha(const int nlocal, - const int nat, - const int nks, - const std::vector>& kvec_d, - const UnitCell& ucell, - const LCAO_Orbitals& orb, - const Grid_Driver& GridD) -{ - ModuleBase::TITLE("LCAO_Deepks", "prepare_phialpha"); - int nlmax = this->inlmax / nat; - int mmax = 2 * this->lmaxd + 1; - if constexpr (std::is_same::value) - { - this->phialpha_tensor = torch::zeros({nat, nlmax, nks, nlocal, mmax}, torch::kFloat64); // support gamma-only - } - else - { - this->phialpha_tensor = torch::zeros({nat, nlmax, nks, nlocal, mmax}, torch::kComplexDouble); // support multi-k - } - - // cutoff for alpha is same for all types of atoms - const double Rcut_Alpha = orb.Alpha[0].getRcut(); - - for (int T0 = 0; T0 < ucell.ntype; T0++) - { - Atom* atom0 = &ucell.atoms[T0]; - for (int I0 = 0; I0 < atom0->na; I0++) - { - // iat: atom index on which |alpha> is located - const int iat = ucell.itia2iat(T0, I0); - const ModuleBase::Vector3 tau0 = atom0->tau[I0]; - GridD.Find_atom(ucell, atom0->tau[I0], T0, I0); - - // outermost loop : find all adjacent atoms - for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) - { - const int T1 = GridD.getType(ad); - const int I1 = GridD.getNatom(ad); - const int ibt = ucell.itia2iat(T1, I1); - const int start1 = ucell.itiaiw2iwt(T1, I1, 0); - const double Rcut_AO1 = orb.Phi[T1].getRcut(); - - const ModuleBase::Vector3 tau1 = GridD.getAdjacentTau(ad); - const Atom* atom1 = &ucell.atoms[T1]; - const int nw1_tot = atom1->nw * PARAM.globalv.npol; - - const double dist1 = (tau1 - tau0).norm() * ucell.lat0; - - if (dist1 > Rcut_Alpha + Rcut_AO1) - { - continue; - } - - ModuleBase::Vector3 dR(GridD.getBox(ad).x, GridD.getBox(ad).y, GridD.getBox(ad).z); - - if constexpr (std::is_same>::value) - { - if (this->phialpha[0]->find_matrix(iat, ibt, dR.x, dR.y, dR.z) == nullptr) - { - continue; - } - } - - // middle loop : all atomic basis on the adjacent atom ad - for (int iw1 = 0; iw1 < nw1_tot; ++iw1) - { - const int iw1_all = start1 + iw1; - const int iw1_local = pv->global2local_row(iw1_all); - const int iw2_local = pv->global2local_col(iw1_all); - if (iw1_local < 0 || iw2_local < 0) - { - continue; - } - hamilt::BaseMatrix* overlap = phialpha[0]->find_matrix(iat, ibt, dR); - - for (int ik = 0; ik < nks; ik++) - { - std::complex kphase = std::complex(1.0, 0.0); - if constexpr (std::is_same>::value) - { - const double arg = -(kvec_d[ik] * ModuleBase::Vector3(dR)) * ModuleBase::TWO_PI; - double sinp, cosp; - ModuleBase::libm::sincos(arg, &sinp, &cosp); - kphase = std::complex(cosp, sinp); - } - int ib = 0; - int nl = 0; - for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) - { - for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) - { - const int nm = 2 * L0 + 1; - - for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d - { - if constexpr (std::is_same::value) - { - this->phialpha_tensor[iat][nl][ik][iw1_all][m1] - = overlap->get_value(iw1, ib + m1); - } - else - { - std::complex nlm_phase = overlap->get_value(iw1, ib + m1) * kphase; - torch::Tensor nlm_tensor - = torch::tensor({nlm_phase.real(), nlm_phase.imag()}, torch::kDouble); - torch::Tensor complex_tensor = torch::complex(nlm_tensor[0], nlm_tensor[1]); - this->phialpha_tensor[iat][nl][ik][iw1_all][m1] = complex_tensor; - } - } - ib += nm; - nl++; - } - } - } // end ik - } // end iw - } // end ad - } // end I0 - } // end T0 - -#ifdef __MPI - TK msg[mmax]; - for (int iat = 0; iat < nat; iat++) - { - for (int nl = 0; nl < nlmax; nl++) - { - for (int ik = 0; ik < nks; ik++) - { - for (int mu = 0; mu < nlocal; mu++) - { - for (int m = 0; m < mmax; m++) - { - if constexpr (std::is_same::value) - { - msg[m] = this->phialpha_tensor[iat][nl][ik][mu][m].item().toDouble(); - } - else - { - auto tensor_value = this->phialpha_tensor.index({iat, nl, ik, mu, m}); - msg[m] = std::complex(torch::real(tensor_value).item(), - torch::imag(tensor_value).item()); - } - } - Parallel_Reduce::reduce_all(msg, mmax); - for (int m = 0; m < mmax; m++) - { - if constexpr (std::is_same::value) - { - this->phialpha_tensor[iat][nl][ik][mu][m] = msg[m]; - } - else - { - torch::Tensor msg_tensor = torch::tensor({msg[m].real(), msg[m].imag()}, torch::kDouble); - torch::Tensor complex_tensor = torch::complex(msg_tensor[0], msg_tensor[1]); - this->phialpha_tensor[iat][nl][ik][mu][m] = complex_tensor; - } - } - } - } - } - } - -#endif -} - -template -void LCAO_Deepks::check_vdp_phialpha(const int nat, const int nks, const int nlocal) -{ - std::ofstream ofs("vdp_phialpha.dat"); - ofs << std::setprecision(10); - - int nlmax = this->inlmax / nat; - int mmax = 2 * this->lmaxd + 1; - for (int iat = 0; iat < nat; iat++) - { - for (int nl = 0; nl < nlmax; nl++) - { - for (int iks = 0; iks < nks; iks++) - { - for (int mu = 0; mu < nlocal; mu++) - { - for (int m = 0; m < mmax; m++) - { - if constexpr (std::is_same::value) - { - ofs << this->phialpha_tensor.index({iat, nl, iks, mu, m}).item().toDouble() << " "; - } - else - { - auto tensor_value = this->phialpha_tensor.index({iat, nl, iks, mu, m}); - ofs << std::complex(torch::real(tensor_value).item(), - torch::imag(tensor_value).item()) - << " "; - } - } - } - } - ofs << std::endl; - } - } - ofs.close(); -} - -void LCAO_Deepks::prepare_gevdm(const int nat, const LCAO_Orbitals& orb) -{ - int nlmax = this->inlmax / nat; - int mmax = 2 * this->lmaxd + 1; - this->gevdm_tensor = torch::zeros({nat, nlmax, mmax, mmax, mmax}, torch::TensorOptions().dtype(torch::kFloat64)); - - std::vector gevdm; - this->cal_gevdm(nat, gevdm); - - int nl = 0; - for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) - { - for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) - { - for (int iat = 0; iat < nat; iat++) - { - const int nm = 2 * L0 + 1; - for (int v = 0; v < nm; ++v) // nm = 1 for s, 3 for p, 5 for d - { - for (int m = 0; m < nm; ++m) - { - for (int n = 0; n < nm; ++n) - { - this->gevdm_tensor[iat][nl][v][m][n] = gevdm[nl][iat][v][m][n]; - } - } - } - } - nl++; - } - } - assert(nl == nlmax); -} - -void LCAO_Deepks::check_vdp_gevdm(const int nat) -{ - std::ofstream ofs("vdp_gevdm.dat"); - ofs << std::setprecision(10); - - int nlmax = this->inlmax / nat; - int mmax = 2 * this->lmaxd + 1; - for (int iat = 0; iat < nat; iat++) - { - for (int nl = 0; nl < nlmax; nl++) - { - for (int v = 0; v < mmax; v++) - { - for (int m = 0; m < mmax; m++) - { - for (int n = 0; n < mmax; n++) - { - ofs << this->gevdm_tensor.index({iat, nl, v, m, n}).item().toDouble() << " "; - } - } - } - ofs << std::endl; - } - } - ofs.close(); -} - -template void LCAO_Deepks::prepare_phialpha(const int nlocal, - const int nat, - const int nks, - const std::vector>& kvec_d, - const UnitCell& ucell, - const LCAO_Orbitals& orb, - const Grid_Driver& GridD); - -template void LCAO_Deepks::prepare_phialpha>( - const int nlocal, - const int nat, - const int nks, - const std::vector>& kvec_d, - const UnitCell& ucell, - const LCAO_Orbitals& orb, - const Grid_Driver& GridD); - -template void LCAO_Deepks::check_vdp_phialpha(const int nat, const int nks, const int nlocal); -template void LCAO_Deepks::check_vdp_phialpha>(const int nat, const int nks, const int nlocal); - #endif diff --git a/source/module_hamilt_lcao/module_deepks/cal_gdmepsl.cpp b/source/module_hamilt_lcao/module_deepks/cal_gdmepsl.cpp new file mode 100644 index 0000000000..ecba99b1f3 --- /dev/null +++ b/source/module_hamilt_lcao/module_deepks/cal_gdmepsl.cpp @@ -0,0 +1,263 @@ +#ifdef __DEEPKS + +#include "LCAO_deepks.h" +#include "module_base/constants.h" +#include "module_base/libm/libm.h" +#include "module_base/parallel_reduce.h" +#include "module_base/timer.h" +#include "module_base/vector3.h" +#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" +#include "module_parameter/parameter.h" + +/// this subroutine calculates the gradient of PDM wrt strain tensor: +/// gdmepsl = d/d\epsilon_{ab} * +/// sum_{mu,nu} rho_{mu,nu} + +// There are 2 subroutines in this file: +// 1. cal_gdmepsl, calculating gdmepsl +// 2. check_gdmepsl, which prints gdmepsl to a series of .dat files + +template +void LCAO_Deepks::cal_gdmepsl(const std::vector>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Grid_Driver& GridD, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + torch::Tensor& gdmepsl) +{ + ModuleBase::TITLE("LCAO_Deepks", "cal_gdmepsl"); + ModuleBase::timer::tick("LCAO_Deepks", "cal_gdmepsl"); + // get DS_alpha_mu and S_nu_beta + + int nrow = this->pv->nrow; + const int nm = 2 * lmaxd + 1; + // gdmepsl: dD/d\epsilon_{\alpha\beta} + // size: [6][tot_Inl][2l+1][2l+1] + gdmepsl = torch::zeros({6, inlmax, nm, nm}, torch::dtype(torch::kFloat64)); + auto accessor = gdmepsl.accessor(); + + const double Rcut_Alpha = orb.Alpha[0].getRcut(); + + for (int T0 = 0; T0 < ucell.ntype; T0++) + { + Atom* atom0 = &ucell.atoms[T0]; + for (int I0 = 0; I0 < atom0->na; I0++) + { + const int iat = ucell.itia2iat(T0, I0); // on which alpha is located + const ModuleBase::Vector3 tau0 = atom0->tau[I0]; + GridD.Find_atom(ucell, atom0->tau[I0], T0, I0); + + for (int ad1 = 0; ad1 < GridD.getAdjacentNum() + 1; ++ad1) + { + const int T1 = GridD.getType(ad1); + const int I1 = GridD.getNatom(ad1); + const int ibt1 = ucell.itia2iat(T1, I1); // on which chi_mu is located + const int start1 = ucell.itiaiw2iwt(T1, I1, 0); + + const ModuleBase::Vector3 tau1 = GridD.getAdjacentTau(ad1); + const Atom* atom1 = &ucell.atoms[T1]; + const int nw1_tot = atom1->nw * PARAM.globalv.npol; + const double Rcut_AO1 = orb.Phi[T1].getRcut(); + + ModuleBase::Vector3 dR1(GridD.getBox(ad1).x, GridD.getBox(ad1).y, GridD.getBox(ad1).z); + + for (int ad2 = 0; ad2 < GridD.getAdjacentNum() + 1; ad2++) + { + const int T2 = GridD.getType(ad2); + const int I2 = GridD.getNatom(ad2); + const int start2 = ucell.itiaiw2iwt(T2, I2, 0); + const int ibt2 = ucell.itia2iat(T2, I2); + const ModuleBase::Vector3 tau2 = GridD.getAdjacentTau(ad2); + const Atom* atom2 = &ucell.atoms[T2]; + const int nw2_tot = atom2->nw * PARAM.globalv.npol; + ModuleBase::Vector3 dR2(GridD.getBox(ad2).x, GridD.getBox(ad2).y, GridD.getBox(ad2).z); + + const double Rcut_AO2 = orb.Phi[T2].getRcut(); + const double dist1 = (tau1 - tau0).norm() * ucell.lat0; + const double dist2 = (tau2 - tau0).norm() * ucell.lat0; + + if (dist1 > Rcut_Alpha + Rcut_AO1 || dist2 > Rcut_Alpha + Rcut_AO2) + { + continue; + } + + double r0[3]; + double r1[3]; + r1[0] = (tau1.x - tau0.x); + r1[1] = (tau1.y - tau0.y); + r1[2] = (tau1.z - tau0.z); + r0[0] = (tau2.x - tau0.x); + r0[1] = (tau2.y - tau0.y); + r0[2] = (tau2.z - tau0.z); + auto row_indexes = pv->get_indexes_row(ibt1); + auto col_indexes = pv->get_indexes_col(ibt2); + if (row_indexes.size() * col_indexes.size() == 0) + { + continue; + } + + double* dm_current; + int dRx; + int dRy; + int dRz; + if constexpr (std::is_same::value) + { + dRx = 0; + dRy = 0; + dRz = 0; + } + else + { + dRx = (dR2 - dR1).x; + dRy = (dR2 - dR1).y; + dRz = (dR2 - dR1).z; + } + ModuleBase::Vector3 dR(dRx, dRy, dRz); + + hamilt::AtomPair dm_pair(ibt1, ibt2, dRx, dRy, dRz, pv); + dm_pair.allocate(nullptr, 1); + for (int ik = 0; ik < nks; ik++) + { + TK kphase; + if constexpr (std::is_same::value) + { + kphase = 1.0; + } + else + { + const double arg = -(kvec_d[ik] * dR) * ModuleBase::TWO_PI; + double sinp, cosp; + ModuleBase::libm::sincos(arg, &sinp, &cosp); + kphase = TK(cosp, sinp); + } + if (ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver)) + { + dm_pair.add_from_matrix(dm[ik].data(), pv->get_row_size(), kphase, 1); + } + else + { + dm_pair.add_from_matrix(dm[ik].data(), pv->get_col_size(), kphase, 0); + } + } + + dm_current = dm_pair.get_pointer(); + + for (int iw1 = 0; iw1 < row_indexes.size(); ++iw1) + { + for (int iw2 = 0; iw2 < col_indexes.size(); ++iw2) + { + hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); + hamilt::BaseMatrix* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2); + std::vector*> grad_overlap_1(3); + std::vector*> grad_overlap_2(3); + + assert(overlap_1->get_col_size() == overlap_2->get_col_size()); + + for (int i = 0; i < 3; ++i) + { + grad_overlap_1[i] = phialpha[i + 1]->find_matrix(iat, ibt1, dR1); + grad_overlap_2[i] = phialpha[i + 1]->find_matrix(iat, ibt2, dR2); + } + + int ib = 0; + for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) + { + for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) + { + const int inl = this->inl_index[T0](I0, L0, N0); + const int nm = 2 * L0 + 1; + for (int m1 = 0; m1 < nm; ++m1) + { + for (int m2 = 0; m2 < nm; ++m2) + { + int mm = 0; + for (int ipol = 0; ipol < 3; ipol++) + { + for (int jpol = ipol; jpol < 3; jpol++) + { + accessor[mm][inl][m2][m1] + += ucell.lat0 * *dm_current + * (grad_overlap_2[jpol]->get_value(col_indexes[iw2], ib + m2) + * overlap_1->get_value(row_indexes[iw1], ib + m1) + * r0[ipol]); + accessor[mm][inl][m2][m1] + += ucell.lat0 * *dm_current + * (overlap_2->get_value(col_indexes[iw2], ib + m1) + * grad_overlap_1[jpol]->get_value(row_indexes[iw1], + ib + m2) + * r1[ipol]); + mm++; + } + } + } + } + ib += nm; + } + } + assert(ib == overlap_1->get_col_size()); + dm_current++; + } // iw2 + } // iw1 + } // ad2 + } // ad1 + } // I0 + } // T0 + +#ifdef __MPI + Parallel_Reduce::reduce_all(gdmepsl.data_ptr(), 6 * inlmax * nm * nm); +#endif + ModuleBase::timer::tick("LCAO_Deepks", "cal_gdmepsl"); + return; +} + +void LCAO_Deepks::check_gdmepsl(const torch::Tensor& gdmepsl) +{ + std::stringstream ss; + std::ofstream ofs; + + ofs << std::setprecision(10); + + const int nm = 2 * this->lmaxd + 1; + auto accessor = gdmepsl.accessor(); + for (int i = 0; i < 6; i++) + { + ss.str(""); + ss << "gdmepsl_" << i << ".dat"; + ofs.open(ss.str().c_str()); + + for (int inl = 0; inl < inlmax; inl++) + { + for (int m1 = 0; m1 < nm; m1++) + { + for (int m2 = 0; m2 < nm; m2++) + { + ofs << accessor[i][inl][m1][m2] << " "; + } + } + ofs << std::endl; + } + ofs.close(); + } +} + +template void LCAO_Deepks::cal_gdmepsl(const std::vector>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Grid_Driver& GridD, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + torch::Tensor& gdmepsl); + +template void LCAO_Deepks::cal_gdmepsl>(const std::vector>>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Grid_Driver& GridD, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + torch::Tensor& gdmepsl); + +#endif diff --git a/source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp b/source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp index 6a3b47df45..4dc151af64 100644 --- a/source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp +++ b/source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp @@ -3,6 +3,7 @@ #include "LCAO_deepks.h" #include "module_base/constants.h" #include "module_base/libm/libm.h" +#include "module_base/parallel_reduce.h" #include "module_base/timer.h" #include "module_base/vector3.h" #include "module_hamilt_lcao/module_hcontainer/atom_pair.h" @@ -10,13 +11,9 @@ /// this subroutine calculates the gradient of projected density matrices /// gdmx_m,m = d/dX sum_{mu,nu} rho_{mu,nu} -/// if stress label is enabled, the gradient of PDM wrt strain tensor will -/// be calculated: -/// gdm_epsl = d/d\epsilon_{ab} * -/// sum_{mu,nu} rho_{mu,nu} // There are 2 subroutines in this file: -// 1. cal_gdmx, calculating gdmx (and optionally gdm_epsl for stress) for gamma point +// 1. cal_gdmx, calculating gdmx // 2. check_gdmx, which prints gdmx to a series of .dat files template @@ -27,34 +24,19 @@ void LCAO_Deepks::cal_gdmx(const std::vector>& dm, const int nks, const std::vector>& kvec_d, std::vector*> phialpha, - const bool isstress) + torch::Tensor& gdmx) { ModuleBase::TITLE("LCAO_Deepks", "cal_gdmx"); ModuleBase::timer::tick("LCAO_Deepks", "cal_gdmx"); // get DS_alpha_mu and S_nu_beta - int size = (2 * lmaxd + 1) * (2 * lmaxd + 1); int nrow = this->pv->nrow; - for (int iat = 0; iat < ucell.nat; iat++) - { - for (int inl = 0; inl < inlmax; inl++) - { - ModuleBase::GlobalFunc::ZEROS(gdmx[iat][inl], size); - ModuleBase::GlobalFunc::ZEROS(gdmy[iat][inl], size); - ModuleBase::GlobalFunc::ZEROS(gdmz[iat][inl], size); - } - } - - if (isstress) - { - for (int ipol = 0; ipol < 6; ipol++) - { - for (int inl = 0; inl < inlmax; inl++) - { - ModuleBase::GlobalFunc::ZEROS(gdm_epsl[ipol][inl], size); - } - } - } + const int nm = 2 * lmaxd + 1; + // gdmx: dD/dX + // \sum_{mu,nu} 2*c_mu*c_nu * + // size: [3][natom][tot_Inl][2l+1][2l+1] + gdmx = torch::zeros({3, ucell.nat, inlmax, nm, nm}, torch::dtype(torch::kFloat64)); + auto accessor = gdmx.accessor(); const double Rcut_Alpha = orb.Alpha[0].getRcut(); @@ -101,17 +83,6 @@ void LCAO_Deepks::cal_gdmx(const std::vector>& dm, continue; } - double r0[3]; - double r1[3]; - if (isstress) - { - r1[0] = (tau1.x - tau0.x); - r1[1] = (tau1.y - tau0.y); - r1[2] = (tau1.z - tau0.z); - r0[0] = (tau2.x - tau0.x); - r0[1] = (tau2.y - tau0.y); - r0[2] = (tau2.z - tau0.z); - } auto row_indexes = pv->get_indexes_row(ibt1); auto col_indexes = pv->get_indexes_col(ibt2); if (row_indexes.size() * col_indexes.size() == 0) @@ -193,68 +164,29 @@ void LCAO_Deepks::cal_gdmx(const std::vector>& dm, { for (int m2 = 0; m2 < nm; ++m2) { - //() - gdmx[iat][inl][m1 * nm + m2] - += grad_overlap_2[0]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - gdmy[iat][inl][m1 * nm + m2] - += grad_overlap_2[1]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - gdmz[iat][inl][m1 * nm + m2] - += grad_overlap_2[2]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - - //() - gdmx[iat][inl][m2 * nm + m1] - += grad_overlap_2[0]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - gdmy[iat][inl][m2 * nm + m1] - += grad_overlap_2[1]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - gdmz[iat][inl][m2 * nm + m1] - += grad_overlap_2[2]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - - //() = -() - gdmx[ibt2][inl][m1 * nm + m2] - -= grad_overlap_2[0]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - gdmy[ibt2][inl][m1 * nm + m2] - -= grad_overlap_2[1]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - gdmz[ibt2][inl][m1 * nm + m2] - -= grad_overlap_2[2]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - - //() = -() - gdmx[ibt2][inl][m2 * nm + m1] - -= grad_overlap_2[0]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - gdmy[ibt2][inl][m2 * nm + m1] - -= grad_overlap_2[1]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - gdmz[ibt2][inl][m2 * nm + m1] - -= grad_overlap_2[2]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - - if (isstress) + for (int i = 0; i < 3; i++) { - int mm = 0; - for (int ipol = 0; ipol < 3; ipol++) - { - for (int jpol = ipol; jpol < 3; jpol++) - { - gdm_epsl[mm][inl][m2 * nm + m1] - += ucell.lat0 * *dm_current - * (grad_overlap_2[jpol]->get_value(col_indexes[iw2], - ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) - * r0[ipol]); - mm++; - } - } + //() + accessor[i][iat][inl][m1][m2] + += grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2) + * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; + + //() + accessor[i][iat][inl][m2][m1] + += grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2) + * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; + + // () = -() + accessor[i][ibt2][inl][m1][m2] + -= grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2) + * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; + + //() = -() + accessor[i][ibt2][inl][m2][m1] + -= grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2) + * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; } } } @@ -262,39 +194,6 @@ void LCAO_Deepks::cal_gdmx(const std::vector>& dm, } } assert(ib == overlap_1->get_col_size()); - if (isstress) - { - int ib = 0; - for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) - { - for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) - { - const int inl = this->inl_index[T0](I0, L0, N0); - const int nm = 2 * L0 + 1; - for (int m1 = 0; m1 < nm; ++m1) - { - for (int m2 = 0; m2 < nm; ++m2) - { - int mm = 0; - for (int ipol = 0; ipol < 3; ipol++) - { - for (int jpol = ipol; jpol < 3; jpol++) - { - gdm_epsl[mm][inl][m2 * nm + m1] - += ucell.lat0 * *dm_current - * (overlap_2->get_value(col_indexes[iw2], ib + m1) - * grad_overlap_1[jpol]->get_value(row_indexes[iw1], - ib + m2) - * r1[ipol]); - mm++; - } - } - } - } - ib += nm; - } - } - } dm_current++; } // iw2 } // iw1 @@ -304,25 +203,13 @@ void LCAO_Deepks::cal_gdmx(const std::vector>& dm, } // T0 #ifdef __MPI - for (int iat = 0; iat < ucell.nat; iat++) - { - allsum_deepks(this->inlmax, size, this->gdmx[iat]); - allsum_deepks(this->inlmax, size, this->gdmy[iat]); - allsum_deepks(this->inlmax, size, this->gdmz[iat]); - } - if (isstress) - { - for (int ipol = 0; ipol < 6; ipol++) - { - allsum_deepks(this->inlmax, size, this->gdm_epsl[ipol]); - } - } + Parallel_Reduce::reduce_all(gdmx.data_ptr(), 3 * ucell.nat * inlmax * nm * nm); #endif ModuleBase::timer::tick("LCAO_Deepks", "cal_gdmx"); return; } -void LCAO_Deepks::check_gdmx(const int nat) +void LCAO_Deepks::check_gdmx(const int nat, const torch::Tensor& gdmx) { std::stringstream ss; std::ofstream ofs_x; @@ -333,7 +220,8 @@ void LCAO_Deepks::check_gdmx(const int nat) ofs_y << std::setprecision(10); ofs_z << std::setprecision(10); - const int pdm_size = (this->lmaxd * 2 + 1) * (this->lmaxd * 2 + 1); + const int nm = 2 * this->lmaxd + 1; + auto accessor = gdmx.accessor(); for (int ia = 0; ia < nat; ia++) { ss.str(""); @@ -348,11 +236,14 @@ void LCAO_Deepks::check_gdmx(const int nat) for (int inl = 0; inl < inlmax; inl++) { - for (int ind = 0; ind < pdm_size; ind++) + for (int m1 = 0; m1 < nm; m1++) { - ofs_x << gdmx[ia][inl][ind] << " "; - ofs_y << gdmy[ia][inl][ind] << " "; - ofs_z << gdmz[ia][inl][ind] << " "; + for (int m2 = 0; m2 < nm; m2++) + { + ofs_x << accessor[0][ia][inl][m1][m2] << " "; + ofs_y << accessor[1][ia][inl][m1][m2] << " "; + ofs_z << accessor[2][ia][inl][m1][m2] << " "; + } } ofs_x << std::endl; ofs_y << std::endl; @@ -371,7 +262,7 @@ template void LCAO_Deepks::cal_gdmx(const std::vector>& kvec_d, std::vector*> phialpha, - const bool isstress); + torch::Tensor& gdmx); template void LCAO_Deepks::cal_gdmx>(const std::vector>>& dm, const UnitCell& ucell, @@ -380,6 +271,6 @@ template void LCAO_Deepks::cal_gdmx>(const std::vector>& kvec_d, std::vector*> phialpha, - const bool isstress); + torch::Tensor& gdmx); #endif diff --git a/source/module_hamilt_lcao/module_deepks/cal_gedm.cpp b/source/module_hamilt_lcao/module_deepks/cal_gedm.cpp index d35972205b..3f0b2cf025 100644 --- a/source/module_hamilt_lcao/module_deepks/cal_gedm.cpp +++ b/source/module_hamilt_lcao/module_deepks/cal_gedm.cpp @@ -68,7 +68,7 @@ inline void generate_py_files(const int lmaxd, const int nmaxd, const std::strin } } -void LCAO_Deepks::cal_gedm_equiv(const int nat) +void LCAO_Deepks::cal_gedm_equiv(const int nat, const std::vector& descriptor) { ModuleBase::TITLE("LCAO_Deepks", "cal_gedm_equiv"); @@ -77,7 +77,7 @@ void LCAO_Deepks::cal_gedm_equiv(const int nat) this->inlmax, this->inl_l, PARAM.inp.deepks_equiv, - this->d_tensor, + descriptor, PARAM.globalv.global_out_dir, GlobalV::MY_RANK); // libnpy needed @@ -99,12 +99,12 @@ void LCAO_Deepks::cal_gedm_equiv(const int nat) } // obtain from the machine learning model dE_delta/dDescriptor -void LCAO_Deepks::cal_gedm(const int nat) +void LCAO_Deepks::cal_gedm(const int nat, const std::vector& descriptor) { if (PARAM.inp.deepks_equiv) { - this->cal_gedm_equiv(nat); + this->cal_gedm_equiv(nat, descriptor); return; } @@ -114,10 +114,10 @@ void LCAO_Deepks::cal_gedm(const int nat) std::vector inputs; // input_dim:(natom, des_per_atom) - inputs.push_back(torch::cat(this->d_tensor, 0).reshape({1, nat, this->des_per_atom})); + inputs.push_back(torch::cat(descriptor, 0).reshape({1, nat, this->des_per_atom})); std::vector ec; ec.push_back(module.forward(inputs).toTensor()); // Hartree - this->E_delta = ec[0].item().toDouble() * 2; // Ry; *2 is for Hartree to Ry + this->E_delta = ec[0].item() * 2; // Ry; *2 is for Hartree to Ry // cal gedm std::vector gedm_shell; @@ -133,13 +133,14 @@ void LCAO_Deepks::cal_gedm(const int nat) for (int inl = 0; inl < inlmax; ++inl) { int nm = 2 * inl_l[inl] + 1; + auto accessor = this->gedm_tensor[inl].accessor(); for (int m1 = 0; m1 < nm; ++m1) { for (int m2 = 0; m2 < nm; ++m2) { int index = m1 * nm + m2; //*2 is for Hartree to Ry - this->gedm[inl][index] = this->gedm_tensor[inl].index({m1, m2}).item().toDouble() * 2; + this->gedm[inl][index] = accessor[m1][m2] * 2; } } } diff --git a/source/module_hamilt_lcao/module_deepks/cal_gvx.cpp b/source/module_hamilt_lcao/module_deepks/cal_gvx.cpp index cec0f1d84a..874c4b990f 100644 --- a/source/module_hamilt_lcao/module_deepks/cal_gvx.cpp +++ b/source/module_hamilt_lcao/module_deepks/cal_gvx.cpp @@ -16,16 +16,17 @@ // calculates gradient of descriptors from gradient of projected density // matrices -void LCAO_Deepks::cal_gvx(const int nat, const std::vector& gevdm) +void LCAO_Deepks::cal_gvx(const int nat, + const std::vector& gevdm, + const torch::Tensor& gdmx, + torch::Tensor& gvx) { ModuleBase::TITLE("LCAO_Deepks", "cal_gvx"); - if (!gdmr_vector.empty()) - { - gdmr_vector.erase(gdmr_vector.begin(), gdmr_vector.end()); - } + // gdmr : nat(derivative) * 3 * inl(projector) * nm * nm + std::vector gdmr; + auto accessor = gdmx.accessor(); - // gdmr_vector : nat(derivative) * 3 * inl(projector) * nm * nm if (GlobalV::MY_RANK == 0) { // make gdmx as tensor @@ -48,18 +49,7 @@ void LCAO_Deepks::cal_gvx(const int nat, const std::vector& gevdm { for (int m2 = 0; m2 < nm; ++m2) { - if (i == 0) - { - mmv.push_back(this->gdmx[ibt][inl][m1 * nm + m2]); - } - if (i == 1) - { - mmv.push_back(this->gdmy[ibt][inl][m1 * nm + m2]); - } - if (i == 2) - { - mmv.push_back(this->gdmz[ibt][inl][m1 * nm + m2]); - } + mmv.push_back(accessor[i][ibt][inl][m1][m2]); } } // nm^2 torch::Tensor mm = torch::tensor(mmv, torch::TensorOptions().dtype(torch::kFloat64)) @@ -72,45 +62,49 @@ void LCAO_Deepks::cal_gvx(const int nat, const std::vector& gevdm torch::Tensor bmm = torch::stack(xmmv, 0); // 3*nat*nm*nm bmmv.push_back(bmm); } - this->gdmr_vector.push_back(torch::stack(bmmv, 0)); // nbt*3*nat*nm*nm + gdmr.push_back(torch::stack(bmmv, 0)); // nbt*3*nat*nm*nm } - assert(this->gdmr_vector.size() == nlmax); + assert(gdmr.size() == nlmax); // einsum for each inl: - // gdmr_vector : b:nat(derivative) * x:3 * a:inl(projector) * m:nm * + // gdmr : b:nat(derivative) * x:3 * a:inl(projector) * m:nm * // n:nm gevdm : a:inl * v:nm (descriptor) * m:nm (pdm, dim1) * // n:nm (pdm, dim2) gvx_vector : b:nat(derivative) * x:3 * // a:inl(projector) * m:nm(descriptor) std::vector gvx_vector; for (int nl = 0; nl < nlmax; ++nl) { - gvx_vector.push_back(at::einsum("bxamn, avmn->bxav", {this->gdmr_vector[nl], gevdm[nl]})); + gvx_vector.push_back(at::einsum("bxamn, avmn->bxav", {gdmr[nl], gevdm[nl]})); } // cat nv-> \sum_nl(nv) = \sum_nl(nm_nl)=des_per_atom // concatenate index a(inl) and m(nm) - this->gvx_tensor = torch::cat(gvx_vector, -1); + // gvx:d(d)/dX, size: [natom][3][natom][des_per_atom] + gvx = torch::cat(gvx_vector, -1); - assert(this->gvx_tensor.size(0) == nat); - assert(this->gvx_tensor.size(1) == 3); - assert(this->gvx_tensor.size(2) == nat); - assert(this->gvx_tensor.size(3) == this->des_per_atom); + assert(gvx.size(0) == nat); + assert(gvx.size(1) == 3); + assert(gvx.size(2) == nat); + assert(gvx.size(3) == this->des_per_atom); } return; } -void LCAO_Deepks::check_gvx(const int nat) +void LCAO_Deepks::check_gvx(const int nat, const torch::Tensor& gvx) { std::stringstream ss; std::ofstream ofs_x; std::ofstream ofs_y; std::ofstream ofs_z; - ofs_x << std::setprecision(12); - ofs_y << std::setprecision(12); - ofs_z << std::setprecision(12); + if (GlobalV::MY_RANK != 0) + { + return; + } + + auto accessor = gvx.accessor(); for (int ia = 0; ia < nat; ia++) { @@ -132,12 +126,10 @@ void LCAO_Deepks::check_gvx(const int nat) { for (int inl = 0; inl < inlmax / nat; inl++) { - int nm = 2 * inl_l[inl] + 1; { - const int ind = ib * inlmax / nat + inl; - ofs_x << gvx_tensor.index({ia, 0, ib, inl}).item().toDouble() << " "; - ofs_y << gvx_tensor.index({ia, 1, ib, inl}).item().toDouble() << " "; - ofs_z << gvx_tensor.index({ia, 2, ib, inl}).item().toDouble() << " "; + ofs_x << accessor[ia][0][ib][inl] << " "; + ofs_y << accessor[ia][1][ib][inl] << " "; + ofs_z << accessor[ia][2][ib][inl] << " "; } } ofs_x << std::endl; diff --git a/source/module_hamilt_lcao/module_deepks/cal_descriptor.cpp b/source/module_hamilt_lcao/module_deepks/deepks_descriptor.cpp similarity index 51% rename from source/module_hamilt_lcao/module_deepks/cal_descriptor.cpp rename to source/module_hamilt_lcao/module_deepks/deepks_descriptor.cpp index e58473ec24..edc21fe494 100644 --- a/source/module_hamilt_lcao/module_deepks/cal_descriptor.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_descriptor.cpp @@ -1,10 +1,12 @@ /// 1. cal_descriptor : obtains descriptors which are eigenvalues of pdm /// by calling torch::linalg::eigh /// 2. check_descriptor : prints descriptor for checking +/// 3. cal_descriptor_equiv : calculates descriptor in equivalent version #ifdef __DEEPKS -#include "LCAO_deepks.h" +#include "deepks_descriptor.h" + #include "LCAO_deepks_io.h" // mohan add 2024-07-22 #include "module_base/blas_connector.h" #include "module_base/constants.h" @@ -13,70 +15,71 @@ #include "module_hamilt_lcao/module_hcontainer/atom_pair.h" #include "module_parameter/parameter.h" -void LCAO_Deepks::cal_descriptor_equiv(const int nat) +void DeePKS_domain::cal_descriptor_equiv(const int nat, + const int des_per_atom, + const std::vector& pdm, + std::vector& descriptor) { - ModuleBase::TITLE("LCAO_Deepks", "cal_descriptor_equiv"); - ModuleBase::timer::tick("LCAO_Deepks", "cal_descriptor_equiv"); - - // a rather unnecessary way of writing this, but I'll do it for now - if (!this->d_tensor.empty()) - { - this->d_tensor.erase(this->d_tensor.begin(), this->d_tensor.end()); - } + ModuleBase::TITLE("DeePKS_domain", "cal_descriptor_equiv"); + ModuleBase::timer::tick("DeePKS_domain", "cal_descriptor_equiv"); + assert(des_per_atom > 0); for (int iat = 0; iat < nat; iat++) { auto tmp = torch::zeros(des_per_atom, torch::kFloat64); std::memcpy(tmp.data_ptr(), pdm[iat].data_ptr(), sizeof(double) * tmp.numel()); - this->d_tensor.push_back(tmp); + descriptor.push_back(tmp); } - ModuleBase::timer::tick("LCAO_Deepks", "cal_descriptor_equiv"); + ModuleBase::timer::tick("DeePKS_domain", "cal_descriptor_equiv"); } // calculates descriptors from projected density matrices -void LCAO_Deepks::cal_descriptor(const int nat) +void DeePKS_domain::cal_descriptor(const int nat, + const int inlmax, + const int* inl_l, + const std::vector& pdm, + std::vector& descriptor, + const int des_per_atom = -1) { - ModuleBase::TITLE("LCAO_Deepks", "cal_descriptor"); - ModuleBase::timer::tick("LCAO_Deepks", "cal_descriptor"); + ModuleBase::TITLE("DeePKS_domain", "cal_descriptor"); + ModuleBase::timer::tick("DeePKS_domain", "cal_descriptor"); if (PARAM.inp.deepks_equiv) { - this->cal_descriptor_equiv(nat); + DeePKS_domain::cal_descriptor_equiv(nat, des_per_atom, pdm, descriptor); return; } - // init d_tensor - // if d_tensor is not empty, clear it !! - if (!this->d_tensor.empty()) - { - this->d_tensor.erase(this->d_tensor.begin(), this->d_tensor.end()); - } - - for (int inl = 0; inl < this->inlmax; ++inl) + for (int inl = 0; inl < inlmax; ++inl) { const int nm = 2 * inl_l[inl] + 1; - this->pdm[inl].requires_grad_(true); - this->d_tensor.push_back(torch::ones({nm}, torch::requires_grad(true))); + pdm[inl].requires_grad_(true); + descriptor.push_back(torch::ones({nm}, torch::requires_grad(true))); } - // cal d_tensor + // cal descriptor for (int inl = 0; inl < inlmax; ++inl) { torch::Tensor vd; - std::tuple d_v(this->d_tensor[inl], vd); + std::tuple d_v(descriptor[inl], vd); // d_v = torch::symeig(pdm[inl], /*eigenvalues=*/true, // /*upper=*/true); d_v = torch::linalg::eigh(pdm[inl], /*uplo*/ "U"); - d_tensor[inl] = std::get<0>(d_v); + descriptor[inl] = std::get<0>(d_v); } - ModuleBase::timer::tick("LCAO_Deepks", "cal_descriptor"); + ModuleBase::timer::tick("DeePKS_domain", "cal_descriptor"); return; } -void LCAO_Deepks::check_descriptor(const UnitCell& ucell, const std::string& out_dir) +void DeePKS_domain::check_descriptor(const int inlmax, + const int des_per_atom, + const int* inl_l, + const UnitCell& ucell, + const std::string& out_dir, + const std::vector& descriptor) { - ModuleBase::TITLE("LCAO_Deepks", "check_descriptor"); + ModuleBase::TITLE("DeePKS_domain", "check_descriptor"); if (GlobalV::MY_RANK != 0) { @@ -95,17 +98,17 @@ void LCAO_Deepks::check_descriptor(const UnitCell& ucell, const std::string& out for (int ia = 0; ia < ucell.atoms[it].na; ia++) { int iat = ucell.itia2iat(it, ia); - ofs << ucell.atoms[it].label << " atom_index " << ia + 1 << " n_descriptor " << this->des_per_atom + ofs << ucell.atoms[it].label << " atom_index " << ia + 1 << " n_descriptor " << des_per_atom << std::endl; int id = 0; for (int inl = 0; inl < inlmax / ucell.nat; inl++) { int nm = 2 * inl_l[inl] + 1; + const int ind = iat * inlmax / ucell.nat + inl; + auto accessor = descriptor[ind].accessor(); for (int im = 0; im < nm; im++) { - const int ind = iat * inlmax / ucell.nat + inl; - ofs << d_tensor[ind].index({im}).item().toDouble() << " "; - + ofs << accessor[im] << " "; if (id % 8 == 7) { ofs << std::endl; @@ -122,11 +125,11 @@ void LCAO_Deepks::check_descriptor(const UnitCell& ucell, const std::string& out for (int iat = 0; iat < ucell.nat; iat++) { const int it = ucell.iat2it[iat]; - ofs << ucell.atoms[it].label << " atom_index " << iat + 1 << " n_descriptor " << this->des_per_atom - << std::endl; - for (int i = 0; i < this->des_per_atom; i++) + ofs << ucell.atoms[it].label << " atom_index " << iat + 1 << " n_descriptor " << des_per_atom << std::endl; + auto accessor = descriptor[iat].accessor(); + for (int i = 0; i < des_per_atom; i++) { - ofs << this->pdm[iat][i].item() << " "; + ofs << accessor[i] << " "; if (i % 8 == 7) { ofs << std::endl; diff --git a/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h b/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h new file mode 100644 index 0000000000..4466cff79b --- /dev/null +++ b/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h @@ -0,0 +1,51 @@ +#ifndef DEEPKS_DESCRIPTOR_H +#define DEEPKS_DESCRIPTOR_H + +#ifdef __DEEPKS + +#include "module_base/intarray.h" +#include "module_base/timer.h" +#include "module_cell/unitcell.h" + +#include +#include + +namespace DeePKS_domain +{ +//------------------------ +// deepks_descriptor.cpp +//------------------------ + +// This file contains interfaces with libtorch, +// including loading of model and calculating gradients +// as well as subroutines that prints the results for checking + +// The file contains 8 subroutines: +// 1. cal_descriptor : obtains descriptors which are eigenvalues of pdm +// by calling torch::linalg::eigh +// 2. check_descriptor : prints descriptor for checking +// 3. cal_descriptor_equiv : calculates descriptor in equivalent version + +/// Calculates descriptors +/// which are eigenvalues of pdm in blocks of I_n_l +void cal_descriptor(const int nat, + const int inlmax, + const int* inl_l, + const std::vector& pdm, + std::vector& descriptor, + const int des_per_atom); +/// print descriptors based on LCAO basis +void check_descriptor(const int inlmax, + const int des_per_atom, + const int* inl_l, + const UnitCell& ucell, + const std::string& out_dir, + const std::vector& descriptor); + +void cal_descriptor_equiv(const int nat, + const int des_per_atom, + const std::vector& pdm, + std::vector& descriptor); +} // namespace DeePKS_domain +#endif +#endif \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.cpp b/source/module_hamilt_lcao/module_deepks/deepks_orbpre.cpp index 8d48b981c0..8c912bece8 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_orbpre.cpp @@ -40,6 +40,7 @@ void DeePKS_domain::cal_orbital_precalc(const std::vector& dm_hl, torch::Tensor orbital_pdm = torch::zeros({nks, inlmax, (2 * lmaxd + 1), (2 * lmaxd + 1)}, torch::dtype(torch::kFloat64)); + auto accessor = orbital_pdm.accessor(); for (int T0 = 0; T0 < ucell.ntype; T0++) { @@ -275,11 +276,11 @@ void DeePKS_domain::cal_orbital_precalc(const std::vector& dm_hl, { for (int m2 = 0; m2 < nm; ++m2) // m1 = 1 for s, 3 for p, 5 for d { - orbital_pdm[ik][inl][m1][m2] += ddot_(&row_size, - p_g1dmt + index * row_size * nks, - &inc, - s_1t.data() + index * row_size, - &inc); + accessor[ik][inl][m1][m2] += ddot_(&row_size, + p_g1dmt + index * row_size * nks, + &inc, + s_1t.data() + index * row_size, + &inc); index++; } } @@ -291,14 +292,8 @@ void DeePKS_domain::cal_orbital_precalc(const std::vector& dm_hl, } } #ifdef __MPI - for (int iks = 0; iks < nks; iks++) - { - for (int inl = 0; inl < inlmax; inl++) - { - auto tensor_slice = orbital_pdm[iks][inl]; - Parallel_Reduce::reduce_all(tensor_slice.data_ptr(), (2 * lmaxd + 1) * (2 * lmaxd + 1)); - } - } + const int size = nks * inlmax * (2 * lmaxd + 1) * (2 * lmaxd + 1); + Parallel_Reduce::reduce_all(orbital_pdm.data_ptr(), size); #endif // transfer orbital_pdm [nks,inl,nm,nm] to orbital_pdm_vector [nl,[nks,nat,nm,nm]] @@ -321,7 +316,7 @@ void DeePKS_domain::cal_orbital_precalc(const std::vector& dm_hl, { for (int m2 = 0; m2 < nm; ++m2) // m1 = 1 for s, 3 for p, 5 for d { - mmv.push_back(orbital_pdm[iks][inl][m1][m2].item()); + mmv.push_back(accessor[iks][inl][m1][m2]); } } torch::Tensor mm diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp new file mode 100644 index 0000000000..e0c9a0be8e --- /dev/null +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp @@ -0,0 +1,645 @@ +/// cal_v_delta_precalc : v_delta_precalc is used for training with v_delta label, +// which equals gvdm * v_delta_pdm, +// v_delta_pdm = overlap * overlap +/// check_v_delta_precalc : check v_delta_precalc +// prepare_phialpha : prepare phialpha for outputting npy file +// prepare_gevdm : prepare gevdm for outputting npy file + +#ifdef __DEEPKS + +#include "deepks_vdpre.h" + +#include "LCAO_deepks_io.h" // mohan add 2024-07-22 +#include "module_base/blas_connector.h" +#include "module_base/constants.h" +#include "module_base/libm/libm.h" +#include "module_base/parallel_reduce.h" +#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" +#include "module_parameter/parameter.h" + +// calculates v_delta_precalc[nks,nlocal,nlocal,NAt,NDscrpt] = gvdm * v_delta_pdm; +// v_delta_pdm[nks,nlocal,nlocal,Inl,nm,nm] = overlap * overlap; +// for deepks_v_delta = 1 +template +void DeePKS_domain::cal_v_delta_precalc(const int nlocal, + const int lmaxd, + const int inlmax, + const int nat, + const int nks, + const int* inl_l, + const std::vector>& kvec_d, + const std::vector*> phialpha, + const std::vector gevdm, + const ModuleBase::IntArray* inl_index, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& v_delta_precalc) +{ + ModuleBase::TITLE("DeePKS_domain", "calc_v_delta_precalc"); + // timeval t_start; + // gettimeofday(&t_start,NULL); + + constexpr torch::Dtype dtype = std::is_same::value ? torch::kFloat64 : torch::kComplexDouble; + + const double Rcut_Alpha = orb.Alpha[0].getRcut(); + + torch::Tensor v_delta_pdm + = torch::zeros({nks, nlocal, nlocal, inlmax, (2 * lmaxd + 1), (2 * lmaxd + 1)}, torch::dtype(dtype)); + auto accessor + = v_delta_pdm.accessor::value, double, c10::complex>, 6>(); + + for (int T0 = 0; T0 < ucell.ntype; T0++) + { + Atom* atom0 = &ucell.atoms[T0]; + + for (int I0 = 0; I0 < atom0->na; I0++) + { + const int iat = ucell.itia2iat(T0, I0); + const ModuleBase::Vector3 tau0 = atom0->tau[I0]; + GridD.Find_atom(ucell, atom0->tau[I0], T0, I0); + + for (int ad1 = 0; ad1 < GridD.getAdjacentNum() + 1; ++ad1) + { + const int T1 = GridD.getType(ad1); + const int I1 = GridD.getNatom(ad1); + const int ibt1 = ucell.itia2iat(T1, I1); + const int start1 = ucell.itiaiw2iwt(T1, I1, 0); + const ModuleBase::Vector3 tau1 = GridD.getAdjacentTau(ad1); + const Atom* atom1 = &ucell.atoms[T1]; + const int nw1_tot = atom1->nw * PARAM.globalv.npol; + const double Rcut_AO1 = orb.Phi[T1].getRcut(); + + const double dist1 = (tau1 - tau0).norm() * ucell.lat0; + if (dist1 >= Rcut_Alpha + Rcut_AO1) + { + continue; + } + + ModuleBase::Vector3 dR1(GridD.getBox(ad1).x, GridD.getBox(ad1).y, GridD.getBox(ad1).z); + + if constexpr (std::is_same>::value) + { + if (phialpha[0]->find_matrix(iat, ibt1, dR1.x, dR1.y, dR1.z) == nullptr) + { + continue; + } + } + + for (int ad2 = 0; ad2 < GridD.getAdjacentNum() + 1; ad2++) + { + const int T2 = GridD.getType(ad2); + const int I2 = GridD.getNatom(ad2); + const int ibt2 = ucell.itia2iat(T2, I2); + const int start2 = ucell.itiaiw2iwt(T2, I2, 0); + const ModuleBase::Vector3 tau2 = GridD.getAdjacentTau(ad2); + const Atom* atom2 = &ucell.atoms[T2]; + const int nw2_tot = atom2->nw * PARAM.globalv.npol; + + const double Rcut_AO2 = orb.Phi[T2].getRcut(); + const double dist2 = (tau2 - tau0).norm() * ucell.lat0; + + if (dist2 >= Rcut_Alpha + Rcut_AO2) + { + continue; + } + + ModuleBase::Vector3 dR2(GridD.getBox(ad2).x, GridD.getBox(ad2).y, GridD.getBox(ad2).z); + + if constexpr (std::is_same>::value) + { + if (phialpha[0]->find_matrix(iat, ibt2, dR2.x, dR2.y, dR2.z) == nullptr) + { + continue; + } + } + + for (int iw1 = 0; iw1 < nw1_tot; ++iw1) + { + const int iw1_all = start1 + iw1; // this is \mu + const int iw1_local = pv.global2local_row(iw1_all); + if (iw1_local < 0) + { + continue; + } + for (int iw2 = 0; iw2 < nw2_tot; ++iw2) + { + const int iw2_all = start2 + iw2; // this is \nu + const int iw2_local = pv.global2local_col(iw2_all); + if (iw2_local < 0) + { + continue; + } + + hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); + hamilt::BaseMatrix* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2); + assert(overlap_1->get_col_size() == overlap_2->get_col_size()); + + for (int ik = 0; ik < nks; ik++) + { + int ib = 0; + std::complex kphase = std::complex(1.0, 0.0); + if constexpr (std::is_same>::value) + { + const double arg + = -(kvec_d[ik] * ModuleBase::Vector3(dR1 - dR2)) * ModuleBase::TWO_PI; + double sinp, cosp; + ModuleBase::libm::sincos(arg, &sinp, &cosp); + kphase = std::complex(cosp, sinp); + } + for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) + { + for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) + { + const int inl = inl_index[T0](I0, L0, N0); + const int nm = 2 * L0 + 1; + + for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d + { + for (int m2 = 0; m2 < nm; ++m2) // nm = 1 for s, 3 for p, 5 for d + { + if constexpr (std::is_same::value) + { + accessor[ik][iw1][iw2][inl][m1][m2] + += overlap_1->get_value(iw1, ib + m1) + * overlap_2->get_value(iw2, ib + m2); + } + else + { + c10::complex tmp; + tmp = overlap_1->get_value(iw1, ib + m1) + * overlap_2->get_value(iw2, ib + m2) + * kphase; // from std::complex to c10::complex + accessor[ik][iw1][iw2][inl][m1][m2] += tmp; + } + } + } + ib += nm; + } + } + } // ik + } // iw2 + } // iw1 + } // ad2 + } // ad1 + } + } +#ifdef __MPI + const int size = nks * nlocal * nlocal * inlmax * (2 * lmaxd + 1) * (2 * lmaxd + 1); + TK* data_ptr; + if constexpr (std::is_same::value) + { + data_ptr = v_delta_pdm.data_ptr(); + } + else + { + c10::complex* c10_ptr = v_delta_pdm.data_ptr>(); + data_ptr = reinterpret_cast(c10_ptr); + } + Parallel_Reduce::reduce_all(data_ptr, size); +#endif + + // transfer v_delta_pdm to v_delta_pdm_vector + int nlmax = inlmax / nat; + + std::vector v_delta_pdm_vector; + for (int nl = 0; nl < nlmax; ++nl) + { + std::vector kuuammv; + for (int iks = 0; iks < nks; ++iks) + { + std::vector uuammv; + for (int mu = 0; mu < nlocal; ++mu) + { + std::vector uammv; + for (int nu = 0; nu < nlocal; ++nu) + { + std::vector ammv; + for (int iat = 0; iat < nat; ++iat) + { + int inl = iat * nlmax + nl; + int nm = 2 * inl_l[inl] + 1; + std::vector mmv; + + for (int m1 = 0; m1 < nm; ++m1) // m1 = 1 for s, 3 for p, 5 for d + { + for (int m2 = 0; m2 < nm; ++m2) // m1 = 1 for s, 3 for p, 5 for d + { + if constexpr (std::is_same::value) + { + mmv.push_back(accessor[iks][mu][nu][inl][m1][m2]); + } + else + { + c10::complex tmp_c10 = accessor[iks][mu][nu][inl][m1][m2]; + std::complex tmp = std::complex(tmp_c10.real(), tmp_c10.imag()); + mmv.push_back(tmp); + } + } + } + torch::Tensor mm = torch::from_blob(mmv.data(), + {nm, nm}, + torch::TensorOptions().dtype(dtype)) + .clone(); // nm*nm + ammv.push_back(mm); + } + torch::Tensor amm = torch::stack(ammv, 0); + uammv.push_back(amm); + } + torch::Tensor uamm = torch::stack(uammv, 0); + uuammv.push_back(uamm); + } + torch::Tensor uuamm = torch::stack(uuammv, 0); + kuuammv.push_back(uuamm); + } + torch::Tensor kuuamm = torch::stack(kuuammv, 0); + v_delta_pdm_vector.push_back(kuuamm); + } + + assert(v_delta_pdm_vector.size() == nlmax); + + // einsum for each nl: + std::vector v_delta_precalc_vector; + for (int nl = 0; nl < nlmax; ++nl) + { + torch::Tensor gevdm_complex = gevdm[nl].to(dtype); + v_delta_precalc_vector.push_back(at::einsum("kxyamn, avmn->kxyav", {v_delta_pdm_vector[nl], gevdm[nl]})); + } + + v_delta_precalc = torch::cat(v_delta_precalc_vector, -1); + // timeval t_end; + // gettimeofday(&t_end,NULL); + // std::cout<<"calculate v_delta_precalc time:\t"<<(double)(t_end.tv_sec-t_start.tv_sec) + + // (double)(t_end.tv_usec-t_start.tv_usec)/1000000.0< +void DeePKS_domain::check_v_delta_precalc(const int nat, + const int nks, + const int nlocal, + const int des_per_atom, + const torch::Tensor& v_delta_precalc) +{ + std::ofstream ofs("v_delta_precalc.dat"); + ofs << std::setprecision(10); + auto accessor + = v_delta_precalc + .accessor::value, double, c10::complex>, 5>(); + for (int iks = 0; iks < nks; ++iks) + { + for (int mu = 0; mu < nlocal; ++mu) + { + for (int nu = 0; nu < nlocal; ++nu) + { + for (int iat = 0; iat < nat; ++iat) + { + for (int p = 0; p < des_per_atom; ++p) + { + if constexpr (std::is_same::value) + { + ofs << accessor[iks][mu][nu][iat][p] << " "; + } + else + { + c10::complex tmp_c10 = accessor[iks][mu][nu][iat][p]; + std::complex tmp = std::complex(tmp_c10.real(), tmp_c10.imag()); + ofs << tmp << " "; + } + } + } + ofs << std::endl; + } + } + } + ofs.close(); +} + +// prepare_phialpha and prepare_gevdm for deepks_v_delta = 2 +template +void DeePKS_domain::prepare_phialpha(const int nlocal, + const int lmaxd, + const int inlmax, + const int nat, + const int nks, + const std::vector>& kvec_d, + const std::vector*> phialpha, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& phialpha_out) +{ + ModuleBase::TITLE("DeePKS_domain", "prepare_phialpha"); + constexpr torch::Dtype dtype = std::is_same::value ? torch::kFloat64 : torch::kComplexDouble; + int nlmax = inlmax / nat; + int mmax = 2 * lmaxd + 1; + phialpha_out = torch::zeros({nat, nlmax, nks, nlocal, mmax}, dtype); + + // cutoff for alpha is same for all types of atoms + const double Rcut_Alpha = orb.Alpha[0].getRcut(); + + for (int T0 = 0; T0 < ucell.ntype; T0++) + { + Atom* atom0 = &ucell.atoms[T0]; + for (int I0 = 0; I0 < atom0->na; I0++) + { + // iat: atom index on which |alpha> is located + const int iat = ucell.itia2iat(T0, I0); + const ModuleBase::Vector3 tau0 = atom0->tau[I0]; + GridD.Find_atom(ucell, atom0->tau[I0], T0, I0); + + // outermost loop : find all adjacent atoms + for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) + { + const int T1 = GridD.getType(ad); + const int I1 = GridD.getNatom(ad); + const int ibt = ucell.itia2iat(T1, I1); + const int start1 = ucell.itiaiw2iwt(T1, I1, 0); + const double Rcut_AO1 = orb.Phi[T1].getRcut(); + + const ModuleBase::Vector3 tau1 = GridD.getAdjacentTau(ad); + const Atom* atom1 = &ucell.atoms[T1]; + const int nw1_tot = atom1->nw * PARAM.globalv.npol; + + const double dist1 = (tau1 - tau0).norm() * ucell.lat0; + + if (dist1 > Rcut_Alpha + Rcut_AO1) + { + continue; + } + + ModuleBase::Vector3 dR(GridD.getBox(ad).x, GridD.getBox(ad).y, GridD.getBox(ad).z); + + if constexpr (std::is_same>::value) + { + if (phialpha[0]->find_matrix(iat, ibt, dR.x, dR.y, dR.z) == nullptr) + { + continue; + } + } + + // middle loop : all atomic basis on the adjacent atom ad + for (int iw1 = 0; iw1 < nw1_tot; ++iw1) + { + const int iw1_all = start1 + iw1; + const int iw1_local = pv.global2local_row(iw1_all); + const int iw2_local = pv.global2local_col(iw1_all); + if (iw1_local < 0 || iw2_local < 0) + { + continue; + } + hamilt::BaseMatrix* overlap = phialpha[0]->find_matrix(iat, ibt, dR); + + for (int ik = 0; ik < nks; ik++) + { + std::complex kphase = std::complex(1.0, 0.0); + if constexpr (std::is_same>::value) + { + const double arg = -(kvec_d[ik] * ModuleBase::Vector3(dR)) * ModuleBase::TWO_PI; + double sinp, cosp; + ModuleBase::libm::sincos(arg, &sinp, &cosp); + kphase = std::complex(cosp, sinp); + } + int ib = 0; + int nl = 0; + for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) + { + for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) + { + const int nm = 2 * L0 + 1; + + for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d + { + if constexpr (std::is_same::value) + { + phialpha_out[iat][nl][ik][iw1_all][m1] = overlap->get_value(iw1, ib + m1); + } + else + { + c10::complex tmp; + tmp = overlap->get_value(iw1, ib + m1) * kphase; + phialpha_out.index_put_({iat, nl, ik, iw1_all, m1}, tmp); + } + } + ib += nm; + nl++; + } + } + } // end ik + } // end iw + } // end ad + } // end I0 + } // end T0 + +#ifdef __MPI + int size = nat * nlmax * nks * nlocal * mmax; + TK* data_ptr; + if constexpr (std::is_same::value) + { + data_ptr = phialpha_out.data_ptr(); + } + else + { + c10::complex* c10_ptr = phialpha_out.data_ptr>(); + data_ptr = reinterpret_cast(c10_ptr); + } + Parallel_Reduce::reduce_all(data_ptr, size); + +#endif +} + +template +void DeePKS_domain::check_vdp_phialpha(const int nat, + const int nks, + const int nlocal, + const int inlmax, + const int lmaxd, + const torch::Tensor& phialpha_out) +{ + std::ofstream ofs("vdp_phialpha.dat"); + ofs << std::setprecision(10); + auto accessor + = phialpha_out.accessor::value, double, c10::complex>, 5>(); + + int nlmax = inlmax / nat; + int mmax = 2 * lmaxd + 1; + for (int iat = 0; iat < nat; iat++) + { + for (int nl = 0; nl < nlmax; nl++) + { + for (int iks = 0; iks < nks; iks++) + { + for (int mu = 0; mu < nlocal; mu++) + { + for (int m = 0; m < mmax; m++) + { + if constexpr (std::is_same::value) + { + ofs << accessor[iat][nl][iks][mu][m] << " "; + } + else + { + c10::complex tmp_c10 = accessor[iat][nl][iks][mu][m]; + std::complex tmp = std::complex(tmp_c10.real(), tmp_c10.imag()); + ofs << tmp << " "; + } + } + } + } + ofs << std::endl; + } + } + ofs.close(); +} + +void DeePKS_domain::prepare_gevdm(const int nat, + const int lmaxd, + const int inlmax, + const LCAO_Orbitals& orb, + const std::vector& gevdm_in, + torch::Tensor& gevdm_out) +{ + int nlmax = inlmax / nat; + int mmax = 2 * lmaxd + 1; + gevdm_out = torch::zeros({nat, nlmax, mmax, mmax, mmax}, torch::TensorOptions().dtype(torch::kFloat64)); + + int nl = 0; + for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) + { + for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) + { + for (int iat = 0; iat < nat; iat++) + { + const int nm = 2 * L0 + 1; + for (int v = 0; v < nm; ++v) // nm = 1 for s, 3 for p, 5 for d + { + for (int m = 0; m < nm; ++m) + { + for (int n = 0; n < nm; ++n) + { + gevdm_out[iat][nl][v][m][n] = gevdm_in[nl][iat][v][m][n]; + } + } + } + } + nl++; + } + } + assert(nl == nlmax); +} + +void DeePKS_domain::check_vdp_gevdm(const int nat, const int lmaxd, const int inlmax, const torch::Tensor& gevdm) +{ + std::ofstream ofs("vdp_gevdm.dat"); + ofs << std::setprecision(10); + + auto accessor = gevdm.accessor(); + + int nlmax = inlmax / nat; + int mmax = 2 * lmaxd + 1; + for (int iat = 0; iat < nat; iat++) + { + for (int nl = 0; nl < nlmax; nl++) + { + for (int v = 0; v < mmax; v++) + { + for (int m = 0; m < mmax; m++) + { + for (int n = 0; n < mmax; n++) + { + ofs << accessor[iat][nl][v][m][n] << " "; + } + } + } + ofs << std::endl; + } + } + ofs.close(); +} + +template void DeePKS_domain::cal_v_delta_precalc(const int nlocal, + const int lmaxd, + const int inlmax, + const int nat, + const int nks, + const int* inl_l, + const std::vector>& kvec_d, + const std::vector*> phialpha, + const std::vector gevdm, + const ModuleBase::IntArray* inl_index, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& v_delta_precalc); +template void DeePKS_domain::cal_v_delta_precalc>( + const int nlocal, + const int lmaxd, + const int inlmax, + const int nat, + const int nks, + const int* inl_l, + const std::vector>& kvec_d, + const std::vector*> phialpha, + const std::vector gevdm, + const ModuleBase::IntArray* inl_index, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& v_delta_precalc); + +template void DeePKS_domain::check_v_delta_precalc(const int nat, + const int nks, + const int nlocal, + const int des_per_atom, + const torch::Tensor& v_delta_precalc); +template void DeePKS_domain::check_v_delta_precalc>(const int nat, + const int nks, + const int nlocal, + const int des_per_atom, + const torch::Tensor& v_delta_precalc); + +template void DeePKS_domain::prepare_phialpha(const int nlocal, + const int lmaxd, + const int inlmax, + const int nat, + const int nks, + const std::vector>& kvec_d, + const std::vector*> phialpha, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& phialpha_out); + +template void DeePKS_domain::prepare_phialpha>( + const int nlocal, + const int lmaxd, + const int inlmax, + const int nat, + const int nks, + const std::vector>& kvec_d, + const std::vector*> phialpha, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& phialpha_out); + +template void DeePKS_domain::check_vdp_phialpha(const int nat, + const int nks, + const int nlocal, + const int inlmax, + const int lmaxd, + const torch::Tensor& phialpha_out); +template void DeePKS_domain::check_vdp_phialpha>(const int nat, + const int nks, + const int nlocal, + const int inlmax, + const int lmaxd, + const torch::Tensor& phialpha_out); + +#endif diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h new file mode 100644 index 0000000000..41a6e1be80 --- /dev/null +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h @@ -0,0 +1,95 @@ +#ifndef DEEPKS_VDPRE_H +#define DEEPKS_VDPRE_H + +#ifdef __DEEPKS + +#include "module_base/complexmatrix.h" +#include "module_base/intarray.h" +#include "module_base/matrix.h" +#include "module_base/timer.h" +#include "module_basis/module_ao/parallel_orbitals.h" +#include "module_basis/module_nao/two_center_integrator.h" +#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" + +#include +#include + +namespace DeePKS_domain +{ +//------------------------ +// deepks_vdpre.cpp +//------------------------ + +// This file contains 6 subroutines for calculating v_delta, +// 1. cal_v_delta_precalc : v_delta_precalc is used for training with v_delta label, +// which equals gvdm * v_delta_pdm, +// v_delta_pdm = overlap * overlap +// 2. check_v_delta_precalc : check v_delta_precalc +// 3. prepare_phialpha : prepare phialpha for outputting npy file +// 4. check_vdp_phialpha : check phialpha +// 5. prepare_gevdm : prepare gevdm for outputting npy file +// 6. check_vdp_gevdm : check gevdm + +// for deepks_v_delta = 1 +// calculates v_delta_precalc +template +void cal_v_delta_precalc(const int nlocal, + const int lmaxd, + const int inlmax, + const int nat, + const int nks, + const int* inl_l, + const std::vector>& kvec_d, + const std::vector*> phialpha, + const std::vector gevdm, + const ModuleBase::IntArray* inl_index, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& v_delta_precalc); + +template +void check_v_delta_precalc(const int nat, + const int nks, + const int nlocal, + const int des_per_atom, + const torch::Tensor& v_delta_precalc); + +// for deepks_v_delta = 2 +// prepare phialpha for outputting npy file +template +void prepare_phialpha(const int nlocal, + const int lmaxd, + const int inlmax, + const int nat, + const int nks, + const std::vector>& kvec_d, + const std::vector*> phialpha, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& phialpha_out); + +template +void check_vdp_phialpha(const int nat, + const int nks, + const int nlocal, + const int inlmax, + const int lmaxd, + const torch::Tensor& phialpha_out); + +// prepare gevdm for outputting npy file +void prepare_gevdm(const int nat, + const int lmaxd, + const int inlmax, + const LCAO_Orbitals& orb, + const std::vector& gevdm_in, + torch::Tensor& gevdm_out); + +void check_vdp_gevdm(const int nat, const int lmaxd, const int inlmax, const torch::Tensor& gevdm); +} // namespace DeePKS_domain +#endif +#endif \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp index 76a8eb2d71..25bd243d14 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp @@ -113,8 +113,8 @@ void test_deepks::set_dm_k_new() void test_deepks::set_p_elec_DM() { // gamma - int nspin=PARAM.inp.nspin; - this->p_elec_DM=new elecstate::DensityMatrix(&ParaO,nspin); + int nspin = PARAM.inp.nspin; + this->p_elec_DM = new elecstate::DensityMatrix(&ParaO, nspin); p_elec_DM->init_DMR(&Test_Deepks::GridD, &ucell); for (int ik = 0; ik < nspin; ik++) { @@ -126,7 +126,10 @@ void test_deepks::set_p_elec_DM() void test_deepks::set_p_elec_DM_k() { // multi k - this->p_elec_DM_k=new elecstate::DensityMatrix, double>(&ParaO, PARAM.inp.nspin, kv.kvec_d, kv.nkstot / PARAM.inp.nspin); + this->p_elec_DM_k = new elecstate::DensityMatrix, double>(&ParaO, + PARAM.inp.nspin, + kv.kvec_d, + kv.nkstot / PARAM.inp.nspin); p_elec_DM_k->init_DMR(&Test_Deepks::GridD, &ucell); for (int ik = 0; ik < kv.nkstot; ++ik) { @@ -155,18 +158,18 @@ void test_deepks::check_pdm() this->compare_with_ref("pdm.dat", "pdm_ref.dat"); } -void test_deepks::check_gdmx() +void test_deepks::check_gdmx(torch::Tensor& gdmx) { - GlobalC::ld.init_gdmx(ucell.nat); if (PARAM.sys.gamma_only_local) { - GlobalC::ld.cal_gdmx(dm_new, ucell, ORB, Test_Deepks::GridD, kv.nkstot, kv.kvec_d, GlobalC::ld.phialpha, 0); + GlobalC::ld.cal_gdmx(dm_new, ucell, ORB, Test_Deepks::GridD, kv.nkstot, kv.kvec_d, GlobalC::ld.phialpha, gdmx); } else { - GlobalC::ld.cal_gdmx(dm_k_new, ucell, ORB, Test_Deepks::GridD, kv.nkstot, kv.kvec_d, GlobalC::ld.phialpha, 0); + GlobalC::ld + .cal_gdmx(dm_k_new, ucell, ORB, Test_Deepks::GridD, kv.nkstot, kv.kvec_d, GlobalC::ld.phialpha, gdmx); } - GlobalC::ld.check_gdmx(ucell.nat); + GlobalC::ld.check_gdmx(ucell.nat, gdmx); for (int ia = 0; ia < ucell.nat; ia++) { @@ -193,19 +196,56 @@ void test_deepks::check_gdmx() } } -void test_deepks::check_descriptor() +void test_deepks::check_gdmepsl() { - GlobalC::ld.cal_descriptor(ucell.nat); - GlobalC::ld.check_descriptor(ucell,"./"); + torch::Tensor gdmepsl; + if (PARAM.sys.gamma_only_local) + { + GlobalC::ld.cal_gdmepsl(dm_new, ucell, ORB, Test_Deepks::GridD, kv.nkstot, kv.kvec_d, GlobalC::ld.phialpha, gdmepsl); + } + else + { + GlobalC::ld + .cal_gdmx(dm_k_new, ucell, ORB, Test_Deepks::GridD, kv.nkstot, kv.kvec_d, GlobalC::ld.phialpha, gdmepsl); + } + GlobalC::ld.check_gdmepsl(gdmepsl); + + for (int i = 0; i < 6; i++) + { + std::stringstream ss; + std::stringstream ss1; + ss.str(""); + ss << "gdmepsl_" << i << ".dat"; + ss1.str(""); + ss1 << "gdmepsl_" << i << "_ref.dat"; + this->compare_with_ref(ss.str(), ss1.str()); + } +} + +void test_deepks::check_descriptor(std::vector& descriptor) +{ + DeePKS_domain::cal_descriptor(ucell.nat, + GlobalC::ld.inlmax, + GlobalC::ld.inl_l, + GlobalC::ld.pdm, + descriptor, + GlobalC::ld.des_per_atom); + DeePKS_domain::check_descriptor(GlobalC::ld.inlmax, + GlobalC::ld.des_per_atom, + GlobalC::ld.inl_l, + ucell, + "./", + descriptor); this->compare_with_ref("deepks_desc.dat", "descriptor_ref.dat"); } -void test_deepks::check_gvx() +void test_deepks::check_gvx(torch::Tensor& gdmx) { std::vector gevdm; GlobalC::ld.cal_gevdm(ucell.nat, gevdm); - GlobalC::ld.cal_gvx(ucell.nat, gevdm); - GlobalC::ld.check_gvx(ucell.nat); + torch::Tensor gvx; + GlobalC::ld.cal_gvx(ucell.nat, gevdm, gdmx, gvx); + GlobalC::ld.check_gvx(ucell.nat, gvx); for (int ia = 0; ia < ucell.nat; ia++) { @@ -231,7 +271,7 @@ void test_deepks::check_gvx() } } -void test_deepks::check_edelta() +void test_deepks::check_edelta(std::vector& descriptor) { GlobalC::ld.load_model("model.ptg"); if (PARAM.sys.gamma_only_local) @@ -242,7 +282,7 @@ void test_deepks::check_edelta() { GlobalC::ld.allocate_V_delta(ucell.nat, kv.nkstot); } - GlobalC::ld.cal_gedm(ucell.nat); + GlobalC::ld.cal_gedm(ucell.nat, descriptor); std::ofstream ofs("E_delta.dat"); ofs << std::setprecision(10) << GlobalC::ld.E_delta << std::endl; @@ -256,16 +296,17 @@ void test_deepks::check_edelta() void test_deepks::cal_H_V_delta() { hamilt::HS_Matrix_K* hsk = new hamilt::HS_Matrix_K(&ParaO); - hamilt::HContainer* hR = new hamilt::HContainer(ucell,&ParaO); - hamilt::Operator* op_deepks = new hamilt::DeePKS>(hsk, - kv.kvec_d, - hR, // no explicit call yet - &ucell, - &Test_Deepks::GridD, - &overlap_orb_alpha_, - &ORB, - kv.nkstot, - p_elec_DM); + hamilt::HContainer* hR = new hamilt::HContainer(ucell, &ParaO); + hamilt::Operator* op_deepks + = new hamilt::DeePKS>(hsk, + kv.kvec_d, + hR, // no explicit call yet + &ucell, + &Test_Deepks::GridD, + &overlap_orb_alpha_, + &ORB, + kv.nkstot, + p_elec_DM); for (int ik = 0; ik < kv.nkstot; ++ik) { op_deepks->init(ik); @@ -277,15 +318,16 @@ void test_deepks::cal_H_V_delta_k() hamilt::HS_Matrix_K>* hsk = new hamilt::HS_Matrix_K>(&ParaO); hamilt::HContainer* hR = new hamilt::HContainer(&ParaO); - hamilt::Operator>* op_deepks = new hamilt::DeePKS, double>>(hsk, - kv.kvec_d, - hR, // no explicit call yet - &ucell, - &Test_Deepks::GridD, - &overlap_orb_alpha_, - &ORB, - kv.nkstot, - p_elec_DM_k); + hamilt::Operator>* op_deepks + = new hamilt::DeePKS, double>>(hsk, + kv.kvec_d, + hR, // no explicit call yet + &ucell, + &Test_Deepks::GridD, + &overlap_orb_alpha_, + &ORB, + kv.nkstot, + p_elec_DM_k); for (int ik = 0; ik < kv.nkstot; ++ik) { op_deepks->init(ik); @@ -297,7 +339,7 @@ void test_deepks::check_e_deltabands() if (PARAM.sys.gamma_only_local) { this->cal_H_V_delta(); - GlobalC::ld.cal_e_delta_band(dm_new,1); + GlobalC::ld.cal_e_delta_band(dm_new, 1); } else { @@ -341,19 +383,19 @@ void test_deepks::check_f_delta_and_stress_delta() { const int nks = kv.nkstot; DeePKS_domain::cal_f_delta>(dm_k_new, - ucell, - ORB, - Test_Deepks::GridD, - ParaO, - GlobalC::ld.lmaxd, - nks, - kv.kvec_d, - GlobalC::ld.phialpha, - GlobalC::ld.gedm, - GlobalC::ld.inl_index, - fvnl_dalpha, - cal_stress, - svnl_dalpha); + ucell, + ORB, + Test_Deepks::GridD, + ParaO, + GlobalC::ld.lmaxd, + nks, + kv.kvec_d, + GlobalC::ld.phialpha, + GlobalC::ld.gedm, + GlobalC::ld.inl_index, + fvnl_dalpha, + cal_stress, + svnl_dalpha); } DeePKS_domain::check_f_delta(ucell.nat, fvnl_dalpha, svnl_dalpha); diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h index 5dca7f1261..6b1cfb011e 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h @@ -13,6 +13,8 @@ #include #include #include +#include +#include namespace Test_Deepks { @@ -21,7 +23,7 @@ extern Grid_Driver GridD; namespace GlobalC { - extern LCAO_Deepks ld; +extern LCAO_Deepks ld; } class test_deepks @@ -95,12 +97,13 @@ class test_deepks void read_dm_k(const int nks); void check_pdm(); - void check_gdmx(); + void check_gdmx(torch::Tensor& gdmx); + void check_gdmepsl(); - void check_descriptor(); - void check_gvx(); + void check_descriptor(std::vector& descriptor); + void check_gvx(torch::Tensor& gdmx); - void check_edelta(); + void check_edelta(std::vector& descriptor); // calculate H_V_delta void cal_H_V_delta(); diff --git a/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects b/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects index 2f57c87d09..f1a13cfd2d 100644 --- a/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects +++ b/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects @@ -7,11 +7,9 @@ HEADERS= *.h OBJS_MAIN=klist_1.o\ parallel_orbitals.o\ -nnr.o\ LCAO_deepks.o\ LCAO_deepks_fdelta.o\ LCAO_deepks_io.o\ -LCAO_deepks_mpi.o\ LCAO_deepks_pdm.o\ LCAO_deepks_phialpha.o\ LCAO_deepks_vdelta.o\ diff --git a/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp b/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp index da8b64e4e6..a8b0f17737 100644 --- a/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp +++ b/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp @@ -5,54 +5,58 @@ int calculate(); -int main(int argc, char **argv) +int main(int argc, char** argv) { #ifdef __MPI - MPI_Init(&argc,&argv); + MPI_Init(&argc, &argv); #endif int status = calculate(); #ifdef __MPI - MPI_Finalize(); + MPI_Finalize(); #endif - if(status>0) - { - return 1; - } - else - { - return 0; - } + if (status > 0) + { + return 1; + } + else + { + return 0; + } } int calculate() { - test_deepks test; + test_deepks test; - test.preparation(); + test.preparation(); - test.check_dstable(); - test.check_phialpha(); + test.check_dstable(); + test.check_phialpha(); - test.check_pdm(); - test.check_gdmx(); + test.check_pdm(); - test.check_descriptor(); - test.check_gvx(); + torch::Tensor gdmx; + test.check_gdmx(gdmx); + test.check_gdmepsl(); - test.check_edelta(); - test.check_e_deltabands(); - test.check_f_delta_and_stress_delta(); + std::vector descriptor; + test.check_descriptor(descriptor); + test.check_gvx(gdmx); - std::cout << " [ ------ ] Total checks : " << test.total_check <0) - { - std::cout << "\e[1;31m [ FAILED ]\e[0m Failed checks : " << test.failed_check < 0) + { + std::cout << "\e[1;31m [ FAILED ]\e[0m Failed checks : " << test.failed_check << std::endl; + } + else + { + std::cout << "\e[1;32m [ PASS ]\e[0m All checks passed!" << std::endl; + } return test.failed_check; } \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deepks/v_delta_precalc.cpp b/source/module_hamilt_lcao/module_deepks/v_delta_precalc.cpp deleted file mode 100644 index c3cea5eb76..0000000000 --- a/source/module_hamilt_lcao/module_deepks/v_delta_precalc.cpp +++ /dev/null @@ -1,346 +0,0 @@ -/// cal_v_delta_precalc : v_delta_precalc is used for training with v_delta label, -// which equals gvdm * v_delta_pdm_shell, -// v_delta_pdm_shell = overlap * overlap -/// check_v_delta_precalc : check v_delta_precalc - -#ifdef __DEEPKS - -#include "LCAO_deepks.h" -#include "LCAO_deepks_io.h" // mohan add 2024-07-22 -#include "module_base/blas_connector.h" -#include "module_base/constants.h" -#include "module_base/libm/libm.h" -#include "module_base/parallel_reduce.h" -#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" -#include "module_parameter/parameter.h" - -// calculates v_delta_precalc[nks,nlocal,nlocal,NAt,NDscrpt] = gvdm * v_delta_pdm_shell; -// v_delta_pdm_shell[nks,nlocal,nlocal,Inl,nm*nm] = overlap * overlap; -// for deepks_v_delta = 1 -template -void LCAO_Deepks::cal_v_delta_precalc(const int nlocal, - const int nat, - const int nks, - const std::vector>& kvec_d, - const UnitCell& ucell, - const LCAO_Orbitals& orb, - const Grid_Driver& GridD) -{ - ModuleBase::TITLE("LCAO_Deepks", "calc_v_delta_precalc"); - // timeval t_start; - // gettimeofday(&t_start,NULL); - - std::vector gevdm; - this->cal_gevdm(nat, gevdm); - const double Rcut_Alpha = orb.Alpha[0].getRcut(); - this->init_v_delta_pdm_shell(nks, nlocal); - - for (int T0 = 0; T0 < ucell.ntype; T0++) - { - Atom* atom0 = &ucell.atoms[T0]; - - for (int I0 = 0; I0 < atom0->na; I0++) - { - const int iat = ucell.itia2iat(T0, I0); - const ModuleBase::Vector3 tau0 = atom0->tau[I0]; - GridD.Find_atom(ucell, atom0->tau[I0], T0, I0); - - for (int ad1 = 0; ad1 < GridD.getAdjacentNum() + 1; ++ad1) - { - const int T1 = GridD.getType(ad1); - const int I1 = GridD.getNatom(ad1); - const int ibt1 = ucell.itia2iat(T1, I1); - const int start1 = ucell.itiaiw2iwt(T1, I1, 0); - const ModuleBase::Vector3 tau1 = GridD.getAdjacentTau(ad1); - const Atom* atom1 = &ucell.atoms[T1]; - const int nw1_tot = atom1->nw * PARAM.globalv.npol; - const double Rcut_AO1 = orb.Phi[T1].getRcut(); - - const double dist1 = (tau1 - tau0).norm() * ucell.lat0; - if (dist1 >= Rcut_Alpha + Rcut_AO1) - { - continue; - } - - ModuleBase::Vector3 dR1(GridD.getBox(ad1).x, GridD.getBox(ad1).y, GridD.getBox(ad1).z); - - if constexpr (std::is_same>::value) - { - if (this->phialpha[0]->find_matrix(iat, ibt1, dR1.x, dR1.y, dR1.z) == nullptr) - { - continue; - } - } - - for (int ad2 = 0; ad2 < GridD.getAdjacentNum() + 1; ad2++) - { - const int T2 = GridD.getType(ad2); - const int I2 = GridD.getNatom(ad2); - const int ibt2 = ucell.itia2iat(T2, I2); - const int start2 = ucell.itiaiw2iwt(T2, I2, 0); - const ModuleBase::Vector3 tau2 = GridD.getAdjacentTau(ad2); - const Atom* atom2 = &ucell.atoms[T2]; - const int nw2_tot = atom2->nw * PARAM.globalv.npol; - - const double Rcut_AO2 = orb.Phi[T2].getRcut(); - const double dist2 = (tau2 - tau0).norm() * ucell.lat0; - - if (dist2 >= Rcut_Alpha + Rcut_AO2) - { - continue; - } - - ModuleBase::Vector3 dR2(GridD.getBox(ad2).x, GridD.getBox(ad2).y, GridD.getBox(ad2).z); - - if constexpr (std::is_same>::value) - { - if (this->phialpha[0]->find_matrix(iat, ibt2, dR2.x, dR2.y, dR2.z) == nullptr) - { - continue; - } - } - - for (int iw1 = 0; iw1 < nw1_tot; ++iw1) - { - const int iw1_all = start1 + iw1; // this is \mu - const int iw1_local = pv->global2local_row(iw1_all); - if (iw1_local < 0) - { - continue; - } - for (int iw2 = 0; iw2 < nw2_tot; ++iw2) - { - const int iw2_all = start2 + iw2; // this is \nu - const int iw2_local = pv->global2local_col(iw2_all); - if (iw2_local < 0) - { - continue; - } - - hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); - hamilt::BaseMatrix* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2); - assert(overlap_1->get_col_size() == overlap_2->get_col_size()); - - for (int ik = 0; ik < nks; ik++) - { - int ib = 0; - std::complex kphase = std::complex(1.0, 0.0); - if constexpr (std::is_same>::value) - { - const double arg - = -(kvec_d[ik] * ModuleBase::Vector3(dR1 - dR2)) * ModuleBase::TWO_PI; - double sinp, cosp; - ModuleBase::libm::sincos(arg, &sinp, &cosp); - kphase = std::complex(cosp, sinp); - } - for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) - { - for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) - { - const int inl = this->inl_index[T0](I0, L0, N0); - const int nm = 2 * L0 + 1; - - for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d - { - for (int m2 = 0; m2 < nm; ++m2) // nm = 1 for s, 3 for p, 5 for d - { - if constexpr (std::is_same::value) - { - this->v_delta_pdm_shell[ik][iw1_all][iw2_all][inl][m1 * nm + m2] - += overlap_1->get_value(iw1, ib + m1) - * overlap_2->get_value(iw2, ib + m2); - } - else - { - this->v_delta_pdm_shell_complex[ik][iw1_all][iw2_all][inl] - [m1 * nm + m2] - += overlap_1->get_value(iw1, ib + m1) - * overlap_2->get_value(iw2, ib + m2) * kphase; - } - } - } - ib += nm; - } - } - } // ik - } // iw2 - } // iw1 - } // ad2 - } // ad1 - } - } -#ifdef __MPI - const int mn_size = (2 * this->lmaxd + 1) * (2 * this->lmaxd + 1); - for (int ik = 0; ik < nks; ik++) - { - for (int inl = 0; inl < this->inlmax; inl++) - { - for (int mu = 0; mu < nlocal; mu++) - { - for (int nu = 0; nu < nlocal; nu++) - { - if constexpr (std::is_same::value) - { - Parallel_Reduce::reduce_all(this->v_delta_pdm_shell[ik][mu][nu][inl], mn_size); - } - else - { - Parallel_Reduce::reduce_all(this->v_delta_pdm_shell_complex[ik][mu][nu][inl], mn_size); - } - } - } - } - } -#endif - - // transfer v_delta_pdm_shell to v_delta_pdm_shell_vector - - int nlmax = this->inlmax / nat; - - std::vector v_delta_pdm_shell_vector; - for (int nl = 0; nl < nlmax; ++nl) - { - std::vector kuuammv; - for (int iks = 0; iks < nks; ++iks) - { - std::vector uuammv; - for (int mu = 0; mu < nlocal; ++mu) - { - std::vector uammv; - for (int nu = 0; nu < nlocal; ++nu) - { - std::vector ammv; - for (int iat = 0; iat < nat; ++iat) - { - int inl = iat * nlmax + nl; - int nm = 2 * this->inl_l[inl] + 1; - std::vector mmv; - - for (int m1 = 0; m1 < nm; ++m1) // m1 = 1 for s, 3 for p, 5 for d - { - for (int m2 = 0; m2 < nm; ++m2) // m1 = 1 for s, 3 for p, 5 for d - { - if constexpr (std::is_same::value) - { - mmv.push_back(this->v_delta_pdm_shell[iks][mu][nu][inl][m1 * nm + m2]); - } - else - { - mmv.push_back(this->v_delta_pdm_shell_complex[iks][mu][nu][inl][m1 * nm + m2]); - } - } - } - if constexpr (std::is_same::value) - { - torch::Tensor mm = torch::tensor(mmv, torch::TensorOptions().dtype(torch::kFloat64)) - .reshape({nm, nm}); // nm*nm - ammv.push_back(mm); - } - else - { - torch::Tensor mm = torch::from_blob(mmv.data(), - {nm, nm}, - torch::TensorOptions().dtype(torch::kComplexDouble)) - .clone(); // nm*nm - ammv.push_back(mm); - } - } - torch::Tensor amm = torch::stack(ammv, 0); - uammv.push_back(amm); - } - torch::Tensor uamm = torch::stack(uammv, 0); - uuammv.push_back(uamm); - } - torch::Tensor uuamm = torch::stack(uuammv, 0); - kuuammv.push_back(uuamm); - } - torch::Tensor kuuamm = torch::stack(kuuammv, 0); - v_delta_pdm_shell_vector.push_back(kuuamm); - } - - assert(v_delta_pdm_shell_vector.size() == nlmax); - - // einsum for each nl: - std::vector v_delta_precalc_vector; - for (int nl = 0; nl < nlmax; ++nl) - { - if constexpr (std::is_same::value) - { - v_delta_precalc_vector.push_back( - at::einsum("kxyamn, avmn->kxyav", {v_delta_pdm_shell_vector[nl], gevdm[nl]})); - } - else - { - torch::Tensor gevdm_complex = gevdm[nl].to(torch::kComplexDouble); - v_delta_precalc_vector.push_back( - at::einsum("kxyamn, avmn->kxyav", {v_delta_pdm_shell_vector[nl], gevdm_complex})); - } - } - - this->v_delta_precalc_tensor = torch::cat(v_delta_precalc_vector, -1); - this->del_v_delta_pdm_shell(nks, nlocal); - - // check_v_delta_precalc(nlocal,nat); - // timeval t_end; - // gettimeofday(&t_end,NULL); - // std::cout<<"calculate v_delta_precalc time:\t"<<(double)(t_end.tv_sec-t_start.tv_sec) + - // (double)(t_end.tv_usec-t_start.tv_usec)/1000000.0< -void LCAO_Deepks::check_v_delta_precalc(const int nat, const int nks, const int nlocal) -{ - std::ofstream ofs("v_delta_precalc.dat"); - ofs << std::setprecision(10); - for (int iks = 0; iks < nks; ++iks) - { - for (int mu = 0; mu < nlocal; ++mu) - { - for (int nu = 0; nu < nlocal; ++nu) - { - for (int iat = 0; iat < nat; ++iat) - { - for (int p = 0; p < this->des_per_atom; ++p) - { - if constexpr (std::is_same::value) - { - ofs << this->v_delta_precalc_tensor.index({iks, mu, nu, iat, p}).item().toDouble() << " "; - } - else - { - auto tensor_value = this->v_delta_precalc_tensor.index({iks, mu, nu, iat, p}); - ofs << std::complex(torch::real(tensor_value).item(), - torch::imag(tensor_value).item()) - << " "; - } - } - } - ofs << std::endl; - } - } - } - ofs.close(); -} - -template void LCAO_Deepks::cal_v_delta_precalc(const int nlocal, - const int nat, - const int nks, - const std::vector>& kvec_d, - const UnitCell& ucell, - const LCAO_Orbitals& orb, - const Grid_Driver& GridD); - -template void LCAO_Deepks::cal_v_delta_precalc>( - const int nlocal, - const int nat, - const int nks, - const std::vector>& kvec_d, - const UnitCell& ucell, - const LCAO_Orbitals& orb, - const Grid_Driver& GridD); - -template void LCAO_Deepks::check_v_delta_precalc(const int nat, const int nks, const int nlocal); -template void LCAO_Deepks::check_v_delta_precalc>(const int nat, const int nks, const int nlocal); - -#endif diff --git a/tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmepsl_0_ref.dat b/tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmepsl_0_ref.dat new file mode 100644 index 0000000000..c663a7e3fe --- /dev/null +++ b/tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmepsl_0_ref.dat @@ -0,0 +1,195 @@ +0.167374502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +0.3119937007 0 0 0 0 0 0 0 0 0 0 0 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a/tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmz_2_ref.dat b/tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmz_2_ref.dat index ba9c8e4036..105abf7425 100644 --- a/tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmz_2_ref.dat +++ b/tests/deepks/604_NO_deepks_ut_CH4_gamma/gdmz_2_ref.dat @@ -11,19 +11,19 @@ 7.113366239e-06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.226450296e-06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1.542508135e-07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 --0.08697634992 -0.1332553374 -6.482962629e-05 -0.1332553374 0.04237803013 5.803977733e-07 -6.482962629e-05 5.803977733e-07 0.0006066846883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 --0.04099628069 -0.04967280631 0.000171148016 -0.04967280631 0.08909375677 -0.0001245079827 0.000171148016 -0.0001245079827 0.001902894421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 --0.002553870811 0.00278308869 3.739871179e-05 0.00278308869 0.05005385254 -0.0001167834891 3.739871179e-05 -0.0001167834891 0.001226873204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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