From 39aab7a819eb6582a4ddf9519a24b6d4f6ad7ec2 Mon Sep 17 00:00:00 2001 From: jiyuyang <1041176461@qq.com> Date: Tue, 7 Jan 2025 09:03:23 +0800 Subject: [PATCH 1/2] Fix: support negative value in parse_expression (#5826) * Use template to reconstruct parse_expression * Feature: output R matrix at each MD step * Modify'matrix_HS' to 'matrix' for R matrix output * Merge branches 'develop' and 'develop' of https://github.com/1041176461/abacus-develop into develop * Fix: modify index in parse_expression * Fix: add regfree for parse_expression * Doc: update phonopy doc * Doc: update phonopy doc * fix tdos plot for nspin=2 * optimize dosplot for nspin=2 * fix legend for dosplot * Add files via upload * Update cal_edm_tddft.cpp * Refactor: modify exx loop for relax/md * Update result.ref * Fix wrong parameters in integrate test * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * add exx when istep>0 * Update dos.py * Update esolver_sdft_pw.cpp * Update lcao_before_scf.cpp * Update Exx_LRI_interface.h * Update Exx_LRI_interface.hpp * Fix: compile error * Fix: compile error * Fix: change HSE relax/md result.ref for new framework * Fix: compile error * compatible with exx_iter_finish * Add files via upload * Update esolver_ks_lcao_tddft.h * Update esolver_ks_lcao_tddft.cpp * Fix: support negative value in parse_expression * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: jiyuang Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com> Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com> Co-authored-by: maki49 <1579492865@qq.com> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> --- source/module_io/input_conv.h | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/source/module_io/input_conv.h b/source/module_io/input_conv.h index a756cc5499..e14c10dac7 100644 --- a/source/module_io/input_conv.h +++ b/source/module_io/input_conv.h @@ -12,8 +12,8 @@ #include #include #include -#include -#include +#include +#include #include #include #include @@ -31,7 +31,7 @@ void tmp_convert(); * @brief Pass the data members from the INPUT instance(defined in * module_io/input.cpp) to GlobalV and GlobalC. */ -void Convert(void); +void Convert(); /** * @brief To parse input parameters as expressions into vectors @@ -47,7 +47,7 @@ void parse_expression(const std::string& fn, std::vector& vec) { ModuleBase::TITLE("Input_Conv", "parse_expression"); int count = 0; - std::string pattern("([0-9]+\\*[0-9.]+|[0-9,.]+)"); + std::string pattern("([-+]?[0-9]+\\*[-+]?[0-9.]+|[-+]?[0-9,.]+)"); std::vector str; std::stringstream ss(fn); std::string section; @@ -103,6 +103,7 @@ void parse_expression(const std::string& fn, std::vector& vec) { size_t pos = sub_str.find("*"); int num = stoi(sub_str.substr(0, pos)); + assert(num>=0); T occ = stof(sub_str.substr(pos + 1, sub_str.size())); // std::vector ocp_temp(num, occ); // const std::vector::iterator dest = vec.begin() + count; From 8407ee93b5d9d1552dea02442d994b35e00237cb Mon Sep 17 00:00:00 2001 From: Erjie Wu <110683255+ErjieWu@users.noreply.github.com> Date: Tue, 7 Jan 2025 09:43:08 +0800 Subject: [PATCH 2/2] Move force/stress precalc functions into new files and remove the global dependence. (#5824) --- source/Makefile.Objects | 5 +- .../hamilt_lcaodft/FORCE_STRESS.cpp | 94 +++++-- .../module_deepks/CMakeLists.txt | 7 +- .../module_deepks/LCAO_deepks.h | 67 +---- .../module_deepks/LCAO_deepks_torch.cpp | 71 +----- .../module_deepks/cal_gvx.cpp | 145 ----------- .../{cal_gdmx.cpp => deepks_fpre.cpp} | 234 ++++++++++++++---- .../module_deepks/deepks_fpre.h | 70 ++++++ .../module_deepks/deepks_orbpre.cpp | 4 +- .../module_deepks/deepks_orbpre.h | 2 +- .../{cal_gdmepsl.cpp => deepks_spre.cpp} | 203 +++++++++++---- .../module_deepks/deepks_spre.h | 63 +++++ .../module_deepks/deepks_vdpre.cpp | 4 +- .../module_deepks/deepks_vdpre.h | 2 +- .../module_deepks/test/CMakeLists.txt | 3 +- .../module_deepks/test/LCAO_deepks_test.cpp | 97 +++++++- .../module_deepks/test/LCAO_deepks_test.h | 6 +- .../module_deepks/test/main_deepks.cpp | 11 +- .../gvepsl_0_ref.dat | 5 + .../gvepsl_1_ref.dat | 5 + .../gvepsl_2_ref.dat | 5 + .../gvepsl_3_ref.dat | 5 + .../gvepsl_4_ref.dat | 5 + .../gvepsl_5_ref.dat | 5 + .../604_NO_deepks_ut_CH4_gamma/gvx_0_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvx_1_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvx_2_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvx_3_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvx_4_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvy_0_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvy_1_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvy_2_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvy_3_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvy_4_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvz_0_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvz_1_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvz_2_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvz_3_ref.dat | 10 +- .../604_NO_deepks_ut_CH4_gamma/gvz_4_ref.dat | 10 +- 39 files changed, 767 insertions(+), 501 deletions(-) delete mode 100644 source/module_hamilt_lcao/module_deepks/cal_gvx.cpp rename source/module_hamilt_lcao/module_deepks/{cal_gdmx.cpp => deepks_fpre.cpp} (55%) create mode 100644 source/module_hamilt_lcao/module_deepks/deepks_fpre.h rename source/module_hamilt_lcao/module_deepks/{cal_gdmepsl.cpp => deepks_spre.cpp} (56%) create mode 100644 source/module_hamilt_lcao/module_deepks/deepks_spre.h create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gvepsl_0_ref.dat create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gvepsl_1_ref.dat create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gvepsl_2_ref.dat create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gvepsl_3_ref.dat create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gvepsl_4_ref.dat create mode 100644 tests/deepks/604_NO_deepks_ut_CH4_gamma/gvepsl_5_ref.dat diff --git a/source/Makefile.Objects b/source/Makefile.Objects index fcc69cc64e..9d2dc62b48 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -192,6 +192,8 @@ OBJS_CELL=atom_pseudo.o\ OBJS_DEEPKS=LCAO_deepks.o\ deepks_force.o\ + deepks_fpre.o\ + deepks_spre.o\ deepks_descriptor.o\ deepks_orbital.o\ deepks_orbpre.o\ @@ -203,10 +205,7 @@ OBJS_DEEPKS=LCAO_deepks.o\ LCAO_deepks_torch.o\ LCAO_deepks_vdelta.o\ LCAO_deepks_interface.o\ - cal_gdmx.o\ - cal_gdmepsl.o\ cal_gedm.o\ - cal_gvx.o\ OBJS_ELECSTAT=elecstate.o\ diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp index 89f328e12f..bfeb7b9f7f 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp @@ -519,8 +519,18 @@ void Force_Stress_LCAO::getForceStress(UnitCell& ucell, 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, gdmx); + DeePKS_domain::cal_gdmx(GlobalC::ld.lmaxd, + GlobalC::ld.inlmax, + kv.get_nks(), + kv.kvec_d, + GlobalC::ld.phialpha, + GlobalC::ld.inl_index, + dm_gamma, + ucell, + orb, + pv, + gd, + gdmx); } else { @@ -529,20 +539,34 @@ 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, gdmx); - } - if (PARAM.inp.deepks_out_unittest) - { - GlobalC::ld.check_gdmx(ucell.nat, gdmx); + DeePKS_domain::cal_gdmx(GlobalC::ld.lmaxd, + GlobalC::ld.inlmax, + kv.get_nks(), + kv.kvec_d, + GlobalC::ld.phialpha, + GlobalC::ld.inl_index, + dm_k, + ucell, + orb, + pv, + gd, + gdmx); } std::vector gevdm; GlobalC::ld.cal_gevdm(ucell.nat, gevdm); torch::Tensor gvx; - GlobalC::ld.cal_gvx(ucell.nat, gevdm, gdmx, gvx); + DeePKS_domain::cal_gvx(ucell.nat, + GlobalC::ld.inlmax, + GlobalC::ld.des_per_atom, + GlobalC::ld.inl_l, + gevdm, + gdmx, + gvx); if (PARAM.inp.deepks_out_unittest) { - GlobalC::ld.check_gvx(ucell.nat, gvx); + DeePKS_domain::check_gdmx(gdmx); + DeePKS_domain::check_gvx(gvx); } LCAO_deepks_io::save_npy_gvx(ucell.nat, @@ -751,14 +775,18 @@ void Force_Stress_LCAO::getForceStress(UnitCell& ucell, 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); + DeePKS_domain::cal_gdmepsl(GlobalC::ld.lmaxd, + GlobalC::ld.inlmax, + kv.get_nks(), + kv.kvec_d, + GlobalC::ld.phialpha, + GlobalC::ld.inl_index, + dm_gamma, + ucell, + orb, + pv, + gd, + gdmepsl); } else { @@ -767,18 +795,36 @@ void Force_Stress_LCAO::getForceStress(UnitCell& ucell, ->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); + DeePKS_domain::cal_gdmepsl(GlobalC::ld.lmaxd, + GlobalC::ld.inlmax, + kv.get_nks(), + kv.kvec_d, + GlobalC::ld.phialpha, + GlobalC::ld.inl_index, + dm_k, + ucell, + orb, + pv, + gd, + gdmepsl); } std::vector gevdm; GlobalC::ld.cal_gevdm(ucell.nat, gevdm); torch::Tensor gvepsl; - GlobalC::ld.cal_gvepsl(ucell.nat, gevdm, gdmepsl, gvepsl); + DeePKS_domain::cal_gvepsl(ucell.nat, + GlobalC::ld.inlmax, + GlobalC::ld.des_per_atom, + GlobalC::ld.inl_l, + gevdm, + gdmepsl, + gvepsl); + + if (PARAM.inp.deepks_out_unittest) + { + DeePKS_domain::check_gdmepsl(gdmepsl); + DeePKS_domain::check_gvepsl(gvepsl); + } LCAO_deepks_io::save_npy_gvepsl(ucell.nat, GlobalC::ld.des_per_atom, diff --git a/source/module_hamilt_lcao/module_deepks/CMakeLists.txt b/source/module_hamilt_lcao/module_deepks/CMakeLists.txt index f2d54e070e..2db7d5956f 100644 --- a/source/module_hamilt_lcao/module_deepks/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_deepks/CMakeLists.txt @@ -3,6 +3,8 @@ if(ENABLE_DEEPKS) LCAO_deepks.cpp deepks_descriptor.cpp deepks_force.cpp + deepks_fpre.cpp + deepks_spre.cpp deepks_orbital.cpp deepks_orbpre.cpp deepks_vdpre.cpp @@ -13,10 +15,7 @@ if(ENABLE_DEEPKS) LCAO_deepks_torch.cpp LCAO_deepks_vdelta.cpp LCAO_deepks_interface.cpp - cal_gdmx.cpp - cal_gdmepsl.cpp - cal_gedm.cpp - cal_gvx.cpp + cal_gedm.cpp ) add_library( diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h index e1d4fb13b2..d2cc460ddb 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h @@ -5,9 +5,11 @@ #include "deepks_descriptor.h" #include "deepks_force.h" +#include "deepks_fpre.h" #include "deepks_hmat.h" #include "deepks_orbital.h" #include "deepks_orbpre.h" +#include "deepks_spre.h" #include "deepks_vdpre.h" #include "module_base/complexmatrix.h" #include "module_base/intarray.h" @@ -122,9 +124,9 @@ class LCAO_Deepks // \sum_L{Nchi(L)*(2L+1)} int des_per_atom; - ModuleBase::IntArray* alpha_index; - ModuleBase::IntArray* inl_index; // caoyu add 2021-05-07 - int* inl_l; // inl_l[inl_index] = l of descriptor with inl_index + ModuleBase::IntArray* alpha_index; // seems not used in the code + ModuleBase::IntArray* inl_index; // caoyu add 2021-05-07 + int* inl_l; // inl_l[inl_index] = l of descriptor with inl_index // HR status, // true : HR should be calculated @@ -212,13 +214,10 @@ class LCAO_Deepks // It also contains subroutines for printing pdm and gdmx // for checking purpose - // There are 4 subroutines in this file: + // There are 2 subroutines in this file: // 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 gdmepsl for stress) - // 4. check_gdmx, which prints gdmx to a series of .dat files - public: /** * @brief calculate projected density matrix: @@ -237,34 +236,6 @@ class LCAO_Deepks void check_projected_dm(); - // calculate the gradient of pdm with regard to atomic positions - // d/dX D_{Inl,mm'} - template - void cal_gdmx( // 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& gdmx); - - 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 */ @@ -310,14 +281,6 @@ class LCAO_Deepks // as well as subroutines that prints the results for checking // The file contains 8 subroutines: - // 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) = gdmepsl * gvdm - // using einsum // 6. cal_gevdm : d(des)/d(pdm) // calculated using torch::autograd::grad // 7. load_model : loads model for applying V_delta @@ -327,24 +290,6 @@ class LCAO_Deepks // 9. check_gedm : prints gedm for checking public: - /// calculates gradient of descriptors w.r.t atomic positions - ///---------------------------------------------------- - /// m, n: 2*l+1 - /// v: eigenvalues of dm , 2*l+1 - /// a,b: natom - /// - (a: the center of descriptor orbitals - /// - b: the atoms whose force being calculated) - /// gvdm*gdmx->gvx - ///---------------------------------------------------- - 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, - const torch::Tensor& gdmepsl, - torch::Tensor& gvepsl); - // load the trained neural network model void load_model(const std::string& model_file); 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 7ade93876a..07b5a3fe7f 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_torch.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_torch.cpp @@ -3,10 +3,7 @@ // as well as subroutines that prints the results for checking // 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) = gdmepsl * gvdm -// using einsum + // cal_gevdm : d(des)/d(pdm) // calculated using torch::autograd::grad // load_model : loads model for applying V_delta @@ -22,72 +19,6 @@ #include "module_hamilt_lcao/module_hcontainer/atom_pair.h" #include "module_parameter/parameter.h" -// calculates stress of descriptors from gradient of projected density matrices -// 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"); - // 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 - int nlmax = this->inlmax / nat; - for (int nl = 0; nl < nlmax; ++nl) - { - std::vector bmmv; - for (int i = 0; i < 6; ++i) - { - 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) - { - for (int m2 = 0; m2 < nm; ++m2) - { - mmv.push_back(accessor[i][inl][m1][m2]); - } - } // nm^2 - torch::Tensor mm - = torch::tensor(mmv, torch::TensorOptions().dtype(torch::kFloat64)).reshape({nm, nm}); // nm*nm - ammv.push_back(mm); - } - torch::Tensor bmm = torch::stack(ammv, 0); // nat*nm*nm - bmmv.push_back(bmm); - } - gdmepsl_vector.push_back(torch::stack(bmmv, 0)); // nbt*3*nat*nm*nm - } - assert(gdmepsl_vector.size() == nlmax); - - // einsum for each inl: - // gdmepsl_vector : b:npol * a:inl(projector) * m:nm * n:nm - // gevdm : a:inl * v:nm (descriptor) * m:nm (pdm, dim1) * n:nm - // (pdm, dim2) gvepsl_vector : b:npol * a:inl(projector) * - // m:nm(descriptor) - std::vector gvepsl_vector; - for (int nl = 0; nl < nlmax; ++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) - 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; -} - // d(Descriptor) / d(projected density matrix) // Dimension is different for each inl, so there's a vector of tensors void LCAO_Deepks::cal_gevdm(const int nat, std::vector& gevdm) diff --git a/source/module_hamilt_lcao/module_deepks/cal_gvx.cpp b/source/module_hamilt_lcao/module_deepks/cal_gvx.cpp deleted file mode 100644 index 874c4b990f..0000000000 --- a/source/module_hamilt_lcao/module_deepks/cal_gvx.cpp +++ /dev/null @@ -1,145 +0,0 @@ -/// 1. 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 -/// 2. check_gvx : prints gvx into gvx.dat for checking - -#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 gradient of descriptors from gradient of projected density -// matrices -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"); - - // gdmr : nat(derivative) * 3 * inl(projector) * nm * nm - std::vector gdmr; - auto accessor = gdmx.accessor(); - - if (GlobalV::MY_RANK == 0) - { - // make gdmx as tensor - int nlmax = this->inlmax / nat; - for (int nl = 0; nl < nlmax; ++nl) - { - std::vector bmmv; - for (int ibt = 0; ibt < nat; ++ibt) - { - std::vector xmmv; - for (int i = 0; i < 3; ++i) - { - 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) - { - for (int m2 = 0; m2 < nm; ++m2) - { - mmv.push_back(accessor[i][ibt][inl][m1][m2]); - } - } // nm^2 - torch::Tensor mm = torch::tensor(mmv, torch::TensorOptions().dtype(torch::kFloat64)) - .reshape({nm, nm}); // nm*nm - ammv.push_back(mm); - } - torch::Tensor amm = torch::stack(ammv, 0); // nat*nm*nm - xmmv.push_back(amm); - } - torch::Tensor bmm = torch::stack(xmmv, 0); // 3*nat*nm*nm - bmmv.push_back(bmm); - } - gdmr.push_back(torch::stack(bmmv, 0)); // nbt*3*nat*nm*nm - } - - assert(gdmr.size() == nlmax); - - // einsum for each inl: - // 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", {gdmr[nl], gevdm[nl]})); - } - - // cat nv-> \sum_nl(nv) = \sum_nl(nm_nl)=des_per_atom - // concatenate index a(inl) and m(nm) - // gvx:d(d)/dX, size: [natom][3][natom][des_per_atom] - gvx = torch::cat(gvx_vector, -1); - - 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, const torch::Tensor& gvx) -{ - std::stringstream ss; - std::ofstream ofs_x; - std::ofstream ofs_y; - std::ofstream ofs_z; - - if (GlobalV::MY_RANK != 0) - { - return; - } - - auto accessor = gvx.accessor(); - - for (int ia = 0; ia < nat; ia++) - { - ss.str(""); - ss << "gvx_" << ia << ".dat"; - ofs_x.open(ss.str().c_str()); - ss.str(""); - ss << "gvy_" << ia << ".dat"; - ofs_y.open(ss.str().c_str()); - ss.str(""); - ss << "gvz_" << ia << ".dat"; - ofs_z.open(ss.str().c_str()); - - ofs_x << std::setprecision(10); - ofs_y << std::setprecision(10); - ofs_z << std::setprecision(10); - - for (int ib = 0; ib < nat; ib++) - { - for (int inl = 0; inl < inlmax / nat; inl++) - { - { - 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; - ofs_y << std::endl; - ofs_z << std::endl; - } - ofs_x.close(); - ofs_y.close(); - ofs_z.close(); - } -} - -#endif diff --git a/source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp b/source/module_hamilt_lcao/module_deepks/deepks_fpre.cpp similarity index 55% rename from source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp rename to source/module_hamilt_lcao/module_deepks/deepks_fpre.cpp index 4dc151af64..68ad817a8a 100644 --- a/source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_fpre.cpp @@ -1,6 +1,7 @@ #ifdef __DEEPKS -#include "LCAO_deepks.h" +#include "deepks_fpre.h" + #include "module_base/constants.h" #include "module_base/libm/libm.h" #include "module_base/parallel_reduce.h" @@ -11,26 +12,25 @@ /// this subroutine calculates the gradient of projected density matrices /// gdmx_m,m = d/dX sum_{mu,nu} rho_{mu,nu} - -// There are 2 subroutines in this file: -// 1. cal_gdmx, calculating gdmx -// 2. check_gdmx, which prints gdmx to a series of .dat files - template -void LCAO_Deepks::cal_gdmx(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& gdmx) +void DeePKS_domain::cal_gdmx(const int lmaxd, + const int inlmax, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + const ModuleBase::IntArray* inl_index, + const std::vector>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& gdmx) { - ModuleBase::TITLE("LCAO_Deepks", "cal_gdmx"); - ModuleBase::timer::tick("LCAO_Deepks", "cal_gdmx"); + ModuleBase::TITLE("DeePKS_domain", "cal_gdmx"); + ModuleBase::timer::tick("DeePKS_domain", "cal_gdmx"); // get DS_alpha_mu and S_nu_beta - int nrow = this->pv->nrow; + int nrow = pv.nrow; const int nm = 2 * lmaxd + 1; // gdmx: dD/dX // \sum_{mu,nu} 2*c_mu*c_nu * @@ -83,8 +83,8 @@ void LCAO_Deepks::cal_gdmx(const std::vector>& dm, continue; } - auto row_indexes = pv->get_indexes_row(ibt1); - auto col_indexes = pv->get_indexes_col(ibt2); + 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; @@ -108,7 +108,7 @@ void LCAO_Deepks::cal_gdmx(const std::vector>& dm, } ModuleBase::Vector3 dR(dRx, dRy, dRz); - hamilt::AtomPair dm_pair(ibt1, ibt2, dRx, dRy, dRz, pv); + hamilt::AtomPair dm_pair(ibt1, ibt2, dRx, dRy, dRz, &pv); dm_pair.allocate(nullptr, 1); for (int ik = 0; ik < nks; ik++) { @@ -126,11 +126,11 @@ void LCAO_Deepks::cal_gdmx(const std::vector>& dm, } 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); + 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_pair.add_from_matrix(dm[ik].data(), pv.get_col_size(), kphase, 0); } } @@ -158,7 +158,7 @@ void LCAO_Deepks::cal_gdmx(const std::vector>& dm, { for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) { - const int inl = this->inl_index[T0](I0, L0, N0); + const int inl = inl_index[T0](I0, L0, N0); const int nm = 2 * L0 + 1; for (int m1 = 0; m1 < nm; ++m1) { @@ -183,7 +183,7 @@ void LCAO_Deepks::cal_gdmx(const std::vector>& dm, * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; //() = -() + // chi_nu|alpha_m'>) 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; @@ -205,11 +205,11 @@ void LCAO_Deepks::cal_gdmx(const std::vector>& dm, #ifdef __MPI Parallel_Reduce::reduce_all(gdmx.data_ptr(), 3 * ucell.nat * inlmax * nm * nm); #endif - ModuleBase::timer::tick("LCAO_Deepks", "cal_gdmx"); + ModuleBase::timer::tick("DeePKS_domain", "cal_gdmx"); return; } -void LCAO_Deepks::check_gdmx(const int nat, const torch::Tensor& gdmx) +void DeePKS_domain::check_gdmx(const torch::Tensor& gdmx) { std::stringstream ss; std::ofstream ofs_x; @@ -220,9 +220,10 @@ void LCAO_Deepks::check_gdmx(const int nat, const torch::Tensor& gdmx) ofs_y << std::setprecision(10); ofs_z << std::setprecision(10); - const int nm = 2 * this->lmaxd + 1; + // size: [3][natom][inlmax][nm][nm] + auto size = gdmx.sizes(); auto accessor = gdmx.accessor(); - for (int ia = 0; ia < nat; ia++) + for (int ia = 0; ia < size[1]; ia++) { ss.str(""); ss << "gdmx_" << ia << ".dat"; @@ -234,11 +235,11 @@ void LCAO_Deepks::check_gdmx(const int nat, const torch::Tensor& gdmx) ss << "gdmz_" << ia << ".dat"; ofs_z.open(ss.str().c_str()); - for (int inl = 0; inl < inlmax; inl++) + for (int inl = 0; inl < size[2]; inl++) { - for (int m1 = 0; m1 < nm; m1++) + for (int m1 = 0; m1 < size[3]; m1++) { - for (int m2 = 0; m2 < nm; m2++) + for (int m2 = 0; m2 < size[4]; m2++) { ofs_x << accessor[0][ia][inl][m1][m2] << " "; ofs_y << accessor[1][ia][inl][m1][m2] << " "; @@ -255,22 +256,159 @@ void LCAO_Deepks::check_gdmx(const int nat, const torch::Tensor& gdmx) } } -template void LCAO_Deepks::cal_gdmx(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& gdmx); - -template void LCAO_Deepks::cal_gdmx>(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& gdmx); +// calculates gradient of descriptors from gradient of projected density matrices +void DeePKS_domain::cal_gvx(const int nat, + const int inlmax, + const int des_per_atom, + const int* inl_l, + const std::vector& gevdm, + const torch::Tensor& gdmx, + torch::Tensor& gvx) +{ + ModuleBase::TITLE("DeePKS_domain", "cal_gvx"); + + // gdmr : nat(derivative) * 3 * inl(projector) * nm * nm + std::vector gdmr; + auto accessor = gdmx.accessor(); + + if (GlobalV::MY_RANK == 0) + { + // make gdmx as tensor + int nlmax = inlmax / nat; + for (int nl = 0; nl < nlmax; ++nl) + { + std::vector bmmv; + for (int ibt = 0; ibt < nat; ++ibt) + { + std::vector xmmv; + for (int i = 0; i < 3; ++i) + { + 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) + { + for (int m2 = 0; m2 < nm; ++m2) + { + mmv.push_back(accessor[i][ibt][inl][m1][m2]); + } + } // nm^2 + torch::Tensor mm = torch::tensor(mmv, torch::TensorOptions().dtype(torch::kFloat64)) + .reshape({nm, nm}); // nm*nm + ammv.push_back(mm); + } + torch::Tensor amm = torch::stack(ammv, 0); // nat*nm*nm + xmmv.push_back(amm); + } + torch::Tensor bmm = torch::stack(xmmv, 0); // 3*nat*nm*nm + bmmv.push_back(bmm); + } + gdmr.push_back(torch::stack(bmmv, 0)); // nbt*3*nat*nm*nm + } + + assert(gdmr.size() == nlmax); + + // einsum for each inl: + // 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", {gdmr[nl], gevdm[nl]})); + } + + // cat nv-> \sum_nl(nv) = \sum_nl(nm_nl)=des_per_atom + // concatenate index a(inl) and m(nm) + // gvx:d(d)/dX, size: [natom][3][natom][des_per_atom] + gvx = torch::cat(gvx_vector, -1); + + assert(gvx.size(0) == nat); + assert(gvx.size(1) == 3); + assert(gvx.size(2) == nat); + assert(gvx.size(3) == des_per_atom); + } + + return; +} + +void DeePKS_domain::check_gvx(const torch::Tensor& gvx) +{ + std::stringstream ss; + std::ofstream ofs_x; + std::ofstream ofs_y; + std::ofstream ofs_z; + + if (GlobalV::MY_RANK != 0) + { + return; + } + + auto size = gvx.sizes(); + auto accessor = gvx.accessor(); + + for (int ia = 0; ia < size[0]; ia++) + { + ss.str(""); + ss << "gvx_" << ia << ".dat"; + ofs_x.open(ss.str().c_str()); + ss.str(""); + ss << "gvy_" << ia << ".dat"; + ofs_y.open(ss.str().c_str()); + ss.str(""); + ss << "gvz_" << ia << ".dat"; + ofs_z.open(ss.str().c_str()); + + ofs_x << std::setprecision(10); + ofs_y << std::setprecision(10); + ofs_z << std::setprecision(10); + + for (int ib = 0; ib < size[2]; ib++) + { + for (int nlm = 0; nlm < size[3]; nlm++) + { + ofs_x << accessor[ia][0][ib][nlm] << " "; + ofs_y << accessor[ia][1][ib][nlm] << " "; + ofs_z << accessor[ia][2][ib][nlm] << " "; + } + ofs_x << std::endl; + ofs_y << std::endl; + ofs_z << std::endl; + } + ofs_x.close(); + ofs_y.close(); + ofs_z.close(); + } +} + +template void DeePKS_domain::cal_gdmx(const int lmaxd, + const int inlmax, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + const ModuleBase::IntArray* inl_index, + const std::vector>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& gdmx); + +template void DeePKS_domain::cal_gdmx>(const int lmaxd, + const int inlmax, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + const ModuleBase::IntArray* inl_index, + const std::vector>>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& gdmx); #endif diff --git a/source/module_hamilt_lcao/module_deepks/deepks_fpre.h b/source/module_hamilt_lcao/module_deepks/deepks_fpre.h new file mode 100644 index 0000000000..c6f41ca590 --- /dev/null +++ b/source/module_hamilt_lcao/module_deepks/deepks_fpre.h @@ -0,0 +1,70 @@ +#ifndef DEEPKS_FPRE_H +#define DEEPKS_FPRE_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_fpre.cpp +//------------------------ + +// This file contains 4 subroutines for calculating, +// 1. cal_gdmx, calculating gdmx +// 2. check_gdmx, which prints gdmx to a series of .dat files +// 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 + +// calculate the gradient of pdm with regard to atomic positions +// d/dX D_{Inl,mm'} +template +void cal_gdmx(const int lmaxd, + const int inlmax, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + const ModuleBase::IntArray* inl_index, + const std::vector>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& gdmx); + +void check_gdmx(const torch::Tensor& gdmx); + +/// calculates gradient of descriptors w.r.t atomic positions +///---------------------------------------------------- +/// m, n: 2*l+1 +/// v: eigenvalues of dm , 2*l+1 +/// a,b: natom +/// - (a: the center of descriptor orbitals +/// - b: the atoms whose force being calculated) +/// gevdm*gdmx->gvx +///---------------------------------------------------- +void cal_gvx(const int nat, + const int inlmax, + const int des_per_atom, + const int* inl_l, + const std::vector& gevdm, + const torch::Tensor& gdmx, + torch::Tensor& gvx); +void check_gvx(const torch::Tensor& gvx); + +} // 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 8c912bece8..774599b6a2 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_orbpre.cpp @@ -1,7 +1,7 @@ #ifdef __DEEPKS /// cal_orbital_precalc : orbital_precalc is used for training with orbital label, -/// which equals gvdm * orbital_pdm, +/// which equals gevdm * orbital_pdm, /// orbital_pdm[nks,Inl,nm,nm] = dm_hl * overlap * overlap #include "deepks_orbpre.h" @@ -14,7 +14,7 @@ #include "module_hamilt_lcao/module_hcontainer/atom_pair.h" #include "module_parameter/parameter.h" -// calculates orbital_precalc[nks,NAt,NDscrpt] = gvdm * orbital_pdm; +// calculates orbital_precalc[nks,NAt,NDscrpt] = gevdm * orbital_pdm; // orbital_pdm[nks,Inl,nm,nm] = dm_hl * overlap * overlap; template void DeePKS_domain::cal_orbital_precalc(const std::vector& dm_hl, diff --git a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h b/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h index 8b5ebe4998..e044f9d54f 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h @@ -23,7 +23,7 @@ namespace DeePKS_domain //------------------------ // This file contains one subroutine for calculating orbital_precalc, -// which is defind as gvdm * dm_hl * overlap * overlap +// which is defind as gevdm * dm_hl * overlap * overlap template void cal_orbital_precalc(const std::vector& dm_hl, diff --git a/source/module_hamilt_lcao/module_deepks/cal_gdmepsl.cpp b/source/module_hamilt_lcao/module_deepks/deepks_spre.cpp similarity index 56% rename from source/module_hamilt_lcao/module_deepks/cal_gdmepsl.cpp rename to source/module_hamilt_lcao/module_deepks/deepks_spre.cpp index ecba99b1f3..21783ee09a 100644 --- a/source/module_hamilt_lcao/module_deepks/cal_gdmepsl.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_spre.cpp @@ -1,6 +1,7 @@ #ifdef __DEEPKS -#include "LCAO_deepks.h" +#include "deepks_spre.h" + #include "module_base/constants.h" #include "module_base/libm/libm.h" #include "module_base/parallel_reduce.h" @@ -12,26 +13,25 @@ /// 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) +void DeePKS_domain::cal_gdmepsl(const int lmaxd, + const int inlmax, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + const ModuleBase::IntArray* inl_index, + const std::vector>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& gdmepsl) { - ModuleBase::TITLE("LCAO_Deepks", "cal_gdmepsl"); - ModuleBase::timer::tick("LCAO_Deepks", "cal_gdmepsl"); + ModuleBase::TITLE("DeePKS_domain", "cal_gdmepsl"); + ModuleBase::timer::tick("DeePKS_domain", "cal_gdmepsl"); // get DS_alpha_mu and S_nu_beta - int nrow = this->pv->nrow; + int nrow = pv.nrow; const int nm = 2 * lmaxd + 1; // gdmepsl: dD/d\epsilon_{\alpha\beta} // size: [6][tot_Inl][2l+1][2l+1] @@ -91,8 +91,8 @@ void LCAO_Deepks::cal_gdmepsl(const std::vector>& dm, 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); + 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; @@ -116,7 +116,7 @@ void LCAO_Deepks::cal_gdmepsl(const std::vector>& dm, } ModuleBase::Vector3 dR(dRx, dRy, dRz); - hamilt::AtomPair dm_pair(ibt1, ibt2, dRx, dRy, dRz, pv); + hamilt::AtomPair dm_pair(ibt1, ibt2, dRx, dRy, dRz, &pv); dm_pair.allocate(nullptr, 1); for (int ik = 0; ik < nks; ik++) { @@ -134,11 +134,11 @@ void LCAO_Deepks::cal_gdmepsl(const std::vector>& dm, } 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); + 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_pair.add_from_matrix(dm[ik].data(), pv.get_col_size(), kphase, 0); } } @@ -166,7 +166,7 @@ void LCAO_Deepks::cal_gdmepsl(const std::vector>& dm, { for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) { - const int inl = this->inl_index[T0](I0, L0, N0); + const int inl = inl_index[T0](I0, L0, N0); const int nm = 2 * L0 + 1; for (int m1 = 0; m1 < nm; ++m1) { @@ -208,18 +208,19 @@ void LCAO_Deepks::cal_gdmepsl(const std::vector>& dm, #ifdef __MPI Parallel_Reduce::reduce_all(gdmepsl.data_ptr(), 6 * inlmax * nm * nm); #endif - ModuleBase::timer::tick("LCAO_Deepks", "cal_gdmepsl"); + ModuleBase::timer::tick("DeePKS_domain", "cal_gdmepsl"); return; } -void LCAO_Deepks::check_gdmepsl(const torch::Tensor& gdmepsl) +void DeePKS_domain::check_gdmepsl(const torch::Tensor& gdmepsl) { std::stringstream ss; std::ofstream ofs; ofs << std::setprecision(10); - const int nm = 2 * this->lmaxd + 1; + // size: [6][inlmax][nm][nm] + auto size = gdmepsl.sizes(); auto accessor = gdmepsl.accessor(); for (int i = 0; i < 6; i++) { @@ -227,11 +228,11 @@ void LCAO_Deepks::check_gdmepsl(const torch::Tensor& gdmepsl) ss << "gdmepsl_" << i << ".dat"; ofs.open(ss.str().c_str()); - for (int inl = 0; inl < inlmax; inl++) + for (int inl = 0; inl < size[1]; inl++) { - for (int m1 = 0; m1 < nm; m1++) + for (int m1 = 0; m1 < size[2]; m1++) { - for (int m2 = 0; m2 < nm; m2++) + for (int m2 = 0; m2 < size[3]; m2++) { ofs << accessor[i][inl][m1][m2] << " "; } @@ -242,22 +243,132 @@ void LCAO_Deepks::check_gdmepsl(const 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); - -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); +// calculates stress of descriptors from gradient of projected density matrices +// gv_epsl:d(d)/d\epsilon_{\alpha\beta}, [natom][6][des_per_atom] +void DeePKS_domain::cal_gvepsl(const int nat, + const int inlmax, + const int des_per_atom, + const int* inl_l, + const std::vector& gevdm, + const torch::Tensor& gdmepsl, + torch::Tensor& gvepsl) +{ + ModuleBase::TITLE("DeePKS_domain", "cal_gvepsl"); + // 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 + int nlmax = inlmax / nat; + for (int nl = 0; nl < nlmax; ++nl) + { + std::vector bmmv; + for (int i = 0; i < 6; ++i) + { + 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) + { + for (int m2 = 0; m2 < nm; ++m2) + { + mmv.push_back(accessor[i][inl][m1][m2]); + } + } // nm^2 + torch::Tensor mm + = torch::tensor(mmv, torch::TensorOptions().dtype(torch::kFloat64)).reshape({nm, nm}); // nm*nm + ammv.push_back(mm); + } + torch::Tensor bmm = torch::stack(ammv, 0); // nat*nm*nm + bmmv.push_back(bmm); + } + gdmepsl_vector.push_back(torch::stack(bmmv, 0)); // nbt*3*nat*nm*nm + } + assert(gdmepsl_vector.size() == nlmax); + + // einsum for each inl: + // gdmepsl_vector : b:npol * a:inl(projector) * m:nm * n:nm + // gevdm : a:inl * v:nm (descriptor) * m:nm (pdm, dim1) * n:nm + // (pdm, dim2) gvepsl_vector : b:npol * a:inl(projector) * + // m:nm(descriptor) + std::vector gvepsl_vector; + for (int nl = 0; nl < nlmax; ++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) + gvepsl = torch::cat(gvepsl_vector, -1); + assert(gvepsl.size(0) == 6); + assert(gvepsl.size(1) == nat); + assert(gvepsl.size(2) == des_per_atom); + } + + return; +} + +void DeePKS_domain::check_gvepsl(const torch::Tensor& gvepsl) +{ + std::stringstream ss; + std::ofstream ofs; + + if (GlobalV::MY_RANK != 0) + { + return; + } + + auto size = gvepsl.sizes(); + auto accessor = gvepsl.accessor(); + + for (int i = 0; i < 6; i++) + { + ss.str(""); + ss << "gvepsl_" << i << ".dat"; + ofs.open(ss.str().c_str()); + + ofs << std::setprecision(10); + + for (int ia = 0; ia < size[1]; ia++) + { + for (int nlm = 0; nlm < size[2]; nlm++) + { + ofs << accessor[i][ia][nlm] << " "; + } + ofs << std::endl; + } + ofs.close(); + } +} + +template void DeePKS_domain::cal_gdmepsl(const int lmaxd, + const int inlmax, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + const ModuleBase::IntArray* inl_index, + const std::vector>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& gdmepsl); + +template void DeePKS_domain::cal_gdmepsl>(const int lmaxd, + const int inlmax, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + const ModuleBase::IntArray* inl_index, + const std::vector>>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& gdmepsl); #endif diff --git a/source/module_hamilt_lcao/module_deepks/deepks_spre.h b/source/module_hamilt_lcao/module_deepks/deepks_spre.h new file mode 100644 index 0000000000..24083b5a98 --- /dev/null +++ b/source/module_hamilt_lcao/module_deepks/deepks_spre.h @@ -0,0 +1,63 @@ +#ifndef DEEPKS_SPRE_H +#define DEEPKS_SPRE_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_spre.cpp +//------------------------ + +// This file contains 4 subroutines for calculating, +// 1. cal_gdmepsl, calculating gdmepsl +// 2. check_gdmepsl, which prints gdmepsl to a series of .dat files +// 3. 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) = gdmepsl * gvdm +// using einsum +// 4. check_gvepsl : prints gvepsl into gvepsl.dat for checking + +// calculate the gradient of pdm with regard to atomic virial stress tensor +// d/d\epsilon D_{Inl,mm'} +template +void cal_gdmepsl( // const ModuleBase::matrix& dm, + const int lmaxd, + const int inlmax, + const int nks, + const std::vector>& kvec_d, + std::vector*> phialpha, + const ModuleBase::IntArray* inl_index, + const std::vector>& dm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& gdmepsl); + +void check_gdmepsl(const torch::Tensor& gdmepsl); + +void cal_gvepsl(const int nat, + const int inlmax, + const int des_per_atom, + const int* inl_l, + const std::vector& gevdm, + const torch::Tensor& gdmepsl, + torch::Tensor& gvepsl); + +void check_gvepsl(const torch::Tensor& gvepsl); +} // namespace DeePKS_domain +#endif +#endif \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp index e0c9a0be8e..9a3958ed8c 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp @@ -1,5 +1,5 @@ /// cal_v_delta_precalc : v_delta_precalc is used for training with v_delta label, -// which equals gvdm * v_delta_pdm, +// which equals gevdm * v_delta_pdm, // v_delta_pdm = overlap * overlap /// check_v_delta_precalc : check v_delta_precalc // prepare_phialpha : prepare phialpha for outputting npy file @@ -17,7 +17,7 @@ #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; +// calculates v_delta_precalc[nks,nlocal,nlocal,NAt,NDscrpt] = gevdm * v_delta_pdm; // v_delta_pdm[nks,nlocal,nlocal,Inl,nm,nm] = overlap * overlap; // for deepks_v_delta = 1 template diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h index 41a6e1be80..41abcf8b0c 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h @@ -23,7 +23,7 @@ namespace DeePKS_domain // 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, +// which equals gevdm * 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 diff --git a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt index fd4de98d76..fb8c89a6ef 100644 --- a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt @@ -1,3 +1,4 @@ +remove_definitions(-DUSE_PAW) add_executable( test_deepks main_deepks.cpp klist_1.cpp LCAO_deepks_test_prep.cpp LCAO_deepks_test.cpp @@ -35,7 +36,7 @@ add_executable( target_link_libraries( test_deepks base device parameter deepks psi planewave neighbor container - orb gint numerical_atomic_orbitals paw + orb gint numerical_atomic_orbitals ${math_libs} ) 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 25bd243d14..107675e278 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 @@ -162,14 +162,35 @@ void test_deepks::check_gdmx(torch::Tensor& gdmx) { 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, gdmx); + DeePKS_domain::cal_gdmx(GlobalC::ld.lmaxd, + GlobalC::ld.inlmax, + kv.nkstot, + kv.kvec_d, + GlobalC::ld.phialpha, + GlobalC::ld.inl_index, + dm_new, + ucell, + ORB, + ParaO, + Test_Deepks::GridD, + gdmx); } else { - GlobalC::ld - .cal_gdmx(dm_k_new, ucell, ORB, Test_Deepks::GridD, kv.nkstot, kv.kvec_d, GlobalC::ld.phialpha, gdmx); + DeePKS_domain::cal_gdmx(GlobalC::ld.lmaxd, + GlobalC::ld.inlmax, + kv.nkstot, + kv.kvec_d, + GlobalC::ld.phialpha, + GlobalC::ld.inl_index, + dm_k_new, + ucell, + ORB, + ParaO, + Test_Deepks::GridD, + gdmx); } - GlobalC::ld.check_gdmx(ucell.nat, gdmx); + DeePKS_domain::check_gdmx(gdmx); for (int ia = 0; ia < ucell.nat; ia++) { @@ -196,19 +217,39 @@ void test_deepks::check_gdmx(torch::Tensor& gdmx) } } -void test_deepks::check_gdmepsl() +void test_deepks::check_gdmepsl(torch::Tensor& gdmepsl) { - 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); + DeePKS_domain::cal_gdmepsl(GlobalC::ld.lmaxd, + GlobalC::ld.inlmax, + kv.nkstot, + kv.kvec_d, + GlobalC::ld.phialpha, + GlobalC::ld.inl_index, + dm_new, + ucell, + ORB, + ParaO, + Test_Deepks::GridD, + gdmepsl); } else { - GlobalC::ld - .cal_gdmx(dm_k_new, ucell, ORB, Test_Deepks::GridD, kv.nkstot, kv.kvec_d, GlobalC::ld.phialpha, gdmepsl); + DeePKS_domain::cal_gdmepsl(GlobalC::ld.lmaxd, + GlobalC::ld.inlmax, + kv.nkstot, + kv.kvec_d, + GlobalC::ld.phialpha, + GlobalC::ld.inl_index, + dm_k_new, + ucell, + ORB, + ParaO, + Test_Deepks::GridD, + gdmepsl); } - GlobalC::ld.check_gdmepsl(gdmepsl); + DeePKS_domain::check_gdmepsl(gdmepsl); for (int i = 0; i < 6; i++) { @@ -244,8 +285,14 @@ void test_deepks::check_gvx(torch::Tensor& gdmx) std::vector gevdm; GlobalC::ld.cal_gevdm(ucell.nat, gevdm); torch::Tensor gvx; - GlobalC::ld.cal_gvx(ucell.nat, gevdm, gdmx, gvx); - GlobalC::ld.check_gvx(ucell.nat, gvx); + DeePKS_domain::cal_gvx(ucell.nat, + GlobalC::ld.inlmax, + GlobalC::ld.des_per_atom, + GlobalC::ld.inl_l, + gevdm, + gdmx, + gvx); + DeePKS_domain::check_gvx(gvx); for (int ia = 0; ia < ucell.nat; ia++) { @@ -271,6 +318,32 @@ void test_deepks::check_gvx(torch::Tensor& gdmx) } } +void test_deepks::check_gvepsl(torch::Tensor& gdmepsl) +{ + std::vector gevdm; + GlobalC::ld.cal_gevdm(ucell.nat, gevdm); + torch::Tensor gvepsl; + DeePKS_domain::cal_gvepsl(ucell.nat, + GlobalC::ld.inlmax, + GlobalC::ld.des_per_atom, + GlobalC::ld.inl_l, + gevdm, + gdmepsl, + gvepsl); + DeePKS_domain::check_gvepsl(gvepsl); + + for (int i = 0; i < 6; i++) + { + std::stringstream ss; + std::stringstream ss1; + ss.str(""); + ss << "gvepsl_" << i << ".dat"; + ss1.str(""); + ss1 << "gvepsl_" << i << "_ref.dat"; + this->compare_with_ref(ss.str(), ss1.str()); + } +} + void test_deepks::check_edelta(std::vector& descriptor) { GlobalC::ld.load_model("model.ptg"); 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 6b1cfb011e..1ba554b07d 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 @@ -97,11 +97,13 @@ class test_deepks void read_dm_k(const int nks); void check_pdm(); + void check_descriptor(std::vector& descriptor); + void check_gdmx(torch::Tensor& gdmx); - void check_gdmepsl(); + void check_gdmepsl(torch::Tensor& gdmepsl); - void check_descriptor(std::vector& descriptor); void check_gvx(torch::Tensor& gdmx); + void check_gvepsl(torch::Tensor& gdmepsl); void check_edelta(std::vector& descriptor); 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 a8b0f17737..958798b64e 100644 --- a/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp +++ b/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp @@ -36,14 +36,17 @@ int calculate() test.check_pdm(); - torch::Tensor gdmx; - test.check_gdmx(gdmx); - test.check_gdmepsl(); - std::vector descriptor; test.check_descriptor(descriptor); + + torch::Tensor gdmx; + test.check_gdmx(gdmx); test.check_gvx(gdmx); + torch::Tensor gdmepsl; + test.check_gdmepsl(gdmepsl); + test.check_gvepsl(gdmepsl); + test.check_edelta(descriptor); test.check_e_deltabands(); test.check_f_delta_and_stress_delta(); diff --git a/tests/deepks/604_NO_deepks_ut_CH4_gamma/gvepsl_0_ref.dat b/tests/deepks/604_NO_deepks_ut_CH4_gamma/gvepsl_0_ref.dat new file mode 100644 index 0000000000..41f3e8ac53 --- /dev/null +++ b/tests/deepks/604_NO_deepks_ut_CH4_gamma/gvepsl_0_ref.dat @@ -0,0 +1,5 @@ +0.167374502 0.3119937007 0.0835245276 0.001969326958 0.002113794732 0.003041789508 0.0006795829431 -0.0007575056859 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