From 2d51eec6b6d3f39c86b3cc9db47546284008c853 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Mon, 15 Dec 2025 13:03:23 +0800 Subject: [PATCH 1/3] Fix: init_chg dm with mismatched sparsity --- source/source_esolver/esolver_ks_lcao.cpp | 50 +++++++++++------------ source/source_lcao/LCAO_set.cpp | 4 +- 2 files changed, 26 insertions(+), 28 deletions(-) diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 8a9f974a57..78abdfcc57 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -75,13 +75,6 @@ void ESolver_KS_LCAO::before_all_runners(UnitCell& ucell, const Input_pa LCAO_domain::set_psi_occ_dm_chg(this->kv, this->psi, this->pv, this->pelec, this->dmat, this->chr, inp); - - if(inp.init_chg == "dm") - { - //! 4.1) init density matrix from file - std::string dmfile = PARAM.globalv.global_readin_dir + "/dmrs1_nao.csr"; - LCAO_domain::init_dm_from_file(dmfile, this->dmat, ucell, &(this->pv)); - } LCAO_domain::set_pot(ucell, this->kv, this->sf, *this->pw_rho, *this->pw_rhod, this->pelec, this->orb_, this->pv, this->locpp, this->dftu, @@ -167,35 +160,42 @@ void ESolver_KS_LCAO::before_scf(UnitCell& ucell, const int istep) // 11) set xc type before the first cal of xc in pelec->init_scf, Peize Lin add 2016-12-03 this->exx_nao.before_scf(ucell, this->kv, orb_, this->p_chgmix, istep, PARAM.inp); - // 12.1) if init_chg = "dm", then calculate rho from readin DMR before init_scf - if(PARAM.inp.init_chg == "dm") - { - LCAO_domain::dm2rho(this->dmat.dm->get_DMR_vector(), PARAM.inp.nspin, this->pelec->charge, true); - } - // 12.2) init_scf, should be before_scf? mohan add 2025-03-10 - this->pelec->init_scf(ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); - - // 13) initalize DM(R), which has the same size with Hamiltonian(R) + // 12) initalize DM(R), which has the same size with Hamiltonian(R) auto* hamilt_lcao = dynamic_cast*>(this->p_hamilt); + if(!hamilt_lcao) { ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::before_scf","p_hamilt does not exist"); } - if(PARAM.inp.init_chg != "dm") this->dmat.dm->init_DMR(*hamilt_lcao->getHR()); + this->dmat.dm->init_DMR(*hamilt_lcao->getHR()); + + // 13.1) calculate or readin the density matrix DMR + if(istep == 0 && PARAM.inp.init_chg == "dm")//if the first scf step, readin DMR from file, + { + //! 13.1.1) init density matrix from file + std::string dmfile = PARAM.globalv.global_readin_dir + "/dmrs1_nao.csr"; + LCAO_domain::init_dm_from_file(dmfile, this->dmat, ucell, &(this->pv)); + } + else if(istep > 0) //if not, use the DMR calculated from last step + { + // 13.1.2) two cases are considered: + // 1. DMK in DensityMatrix is not empty (istep > 0), then DMR is initialized by DMK + // 2. DMK in DensityMatrix is empty (istep == 0), then DMR is initialized by zeros + this->dmat.dm->cal_DMR(); + } + // 13.2 if init_chg = "dm", then calculate rho from readin DMR before init_scf + if(PARAM.inp.init_chg == "dm") + { + LCAO_domain::dm2rho(this->dmat.dm->get_DMR_vector(), PARAM.inp.nspin, this->pelec->charge, true); + } + // 13.2) init_scf, should be before_scf? mohan add 2025-03-10 + this->pelec->init_scf(ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); #ifdef __MLALGO // 14) initialize DM2(R) of DeePKS, the DM2(R) is different from DM(R) this->deepks.ld.init_DMR(ucell, orb_, this->pv, this->gd); #endif - // 15) two cases are considered: - // 1. DMK in DensityMatrix is not empty (istep > 0), then DMR is initialized by DMK - // 2. DMK in DensityMatrix is empty (istep == 0), then DMR is initialized by zeros - if (istep > 0) - { - this->dmat.dm->cal_DMR(); - } - // 16) the electron charge density should be symmetrized, Symmetry_rho srho; for (int is = 0; is < PARAM.inp.nspin; is++) diff --git a/source/source_lcao/LCAO_set.cpp b/source/source_lcao/LCAO_set.cpp index 2ca7ca52fe..a423ce7555 100644 --- a/source/source_lcao/LCAO_set.cpp +++ b/source/source_lcao/LCAO_set.cpp @@ -100,8 +100,7 @@ void LCAO_domain::init_dm_from_file( const Parallel_Orbitals* pv) { ModuleBase::TITLE("LCAO_domain::init_dm_from_file", "init_dm_from_file"); - hamilt::HContainer* dm_container = new hamilt::HContainer(pv); - dmat.dm->init_DMR(dm_container[0]); + hamilt::HContainer* dm_container = dmat.dm->get_DMR_vector()[0]; hamilt::Read_HContainer reader_dm( dmat.dm->get_DMR_vector()[0], dmfile, @@ -109,7 +108,6 @@ void LCAO_domain::init_dm_from_file( &ucell ); reader_dm.read(); - delete dm_container; return; } From 4a8c5b4d17610269fac05d511d96c48cbab2b9ae Mon Sep 17 00:00:00 2001 From: dyzheng Date: Tue, 16 Dec 2025 20:54:12 +0800 Subject: [PATCH 2/3] Feature: for initializing charge density with hrs1_nao.csr --- docs/advanced/input_files/input-main.md | 2 ++ source/source_esolver/esolver_ks_lcao.cpp | 36 +++++++++++++------ source/source_hamilt/hamilt.h | 4 +-- source/source_io/read_input_item_system.cpp | 2 +- source/source_lcao/LCAO_set.cpp | 34 ++++++++++++++++-- source/source_lcao/LCAO_set.h | 13 +++++++ source/source_lcao/hamilt_lcao.cpp | 30 +++++++++++----- source/source_lcao/hamilt_lcao.h | 2 +- .../module_operator_lcao/operator_lcao.cpp | 4 +-- 9 files changed, 99 insertions(+), 28 deletions(-) diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 3128d47347..abe88a257c 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -640,6 +640,8 @@ These variables are used to control general system parameters. - atomic: the density is starting from the summation of the atomic density of single atoms. - file: the density will be read in from a binary file `charge-density.dat` first. If it does not exist, the charge density will be read in from cube files. Besides, when you do `nspin=1` calculation, you only need the density file chgs1.cube. However, if you do `nspin=2` calculation, you also need the density file chgs2.cube. The density file should be output with these names if you set out_chg = 1 in INPUT file. - wfc: the density will be calculated by wavefunctions and occupations. Wavefunctions are read in from binary files `wf*.dat` (see [out_wfc_pw](#out_wfc_pw)) while occupations are read in from file `eig.txt`. + - dm: the density will be calculated by real space density matrix(DMR) of LCAO base. DMR is read in from file `dmrs1_nao.csr` in directory [read_file_dir](#read_file_dir). + - hr: the real space Hamiltonian matrix(HR) will be read in from file `hrs1_nao.csr` in directory [read_file_dir](#read_file_dir), and DMR and charge density will be calculated from it. - auto: Abacus first attempts to read the density from a file; if not found, it defaults to using atomic density. - **Default**: atomic diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 78abdfcc57..3a2fb57496 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -169,14 +169,33 @@ void ESolver_KS_LCAO::before_scf(UnitCell& ucell, const int istep) } this->dmat.dm->init_DMR(*hamilt_lcao->getHR()); - // 13.1) calculate or readin the density matrix DMR - if(istep == 0 && PARAM.inp.init_chg == "dm")//if the first scf step, readin DMR from file, + // 13.1) decide the strategy for initializing DMR and HR + if(istep == 0)//if the first scf step, readin DMR from file, { - //! 13.1.1) init density matrix from file - std::string dmfile = PARAM.globalv.global_readin_dir + "/dmrs1_nao.csr"; - LCAO_domain::init_dm_from_file(dmfile, this->dmat, ucell, &(this->pv)); + //calculate or readin the density matrix DMR + if(PARAM.inp.init_chg == "dm") + { + //! 13.1.1) init density matrix from file + std::string dmfile = PARAM.globalv.global_readin_dir + "/dmrs1_nao.csr"; + LCAO_domain::init_dm_from_file(dmfile, this->dmat, ucell, &(this->pv)); + } + if(PARAM.inp.init_chg == "hr") + { + //! 13.1.2) init HR from file + std::string hrfile = PARAM.globalv.global_readin_dir + "/hrs1_nao.csr"; + LCAO_domain::init_hr_from_file( + hrfile, + dynamic_cast*>(this->p_hamilt)->getHR(), + ucell, + &(this->pv) + ); + this->p_hamilt->refresh(false); + hsolver::HSolverLCAO hsolver_lcao_obj(&(this->pv), PARAM.inp.ks_solver); + hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, *this->dmat.dm, + this->chr, PARAM.inp.nspin, 0); + } } - else if(istep > 0) //if not, use the DMR calculated from last step + else //if not, use the DMR calculated from last step { // 13.1.2) two cases are considered: // 1. DMK in DensityMatrix is not empty (istep > 0), then DMR is initialized by DMK @@ -203,10 +222,7 @@ void ESolver_KS_LCAO::before_scf(UnitCell& ucell, const int istep) srho.begin(is, this->chr, this->pw_rho, ucell.symm); } - // 17) why we need to set this sentence? mohan add 2025-03-10 - this->p_hamilt->non_first_scf = istep; - - // 18) update of RDMFT, added by jghan + // 17) update of RDMFT, added by jghan if (PARAM.inp.rdmft == true) { rdmft_solver.update_ion(ucell, *(this->pw_rho), this->locpp.vloc, this->sf.strucFac); diff --git a/source/source_hamilt/hamilt.h b/source/source_hamilt/hamilt.h index 634ff28b05..6d732d7a82 100644 --- a/source/source_hamilt/hamilt.h +++ b/source/source_hamilt/hamilt.h @@ -21,7 +21,7 @@ class Hamilt virtual void updateHk(const int ik){return;} /// refresh status of Hamiltonian, for example, refresh H(R) and S(R) in LCAO case - virtual void refresh(void){return;} + virtual void refresh(bool yes = true){return;} /// core function: for solving eigenvalues of Hamiltonian with iterative method virtual void hPsi( @@ -55,8 +55,6 @@ class Hamilt std::string classname = "none"; - int non_first_scf=0; - /// first node operator, add operations from each operators Operator* ops = nullptr; diff --git a/source/source_io/read_input_item_system.cpp b/source/source_io/read_input_item_system.cpp index d1251bc5e4..113da0e245 100644 --- a/source/source_io/read_input_item_system.cpp +++ b/source/source_io/read_input_item_system.cpp @@ -552,7 +552,7 @@ void ReadInput::item_system() } }; item.check_value = [](const Input_Item& item, const Parameter& para) { - const std::vector init_chgs = {"atomic", "file", "wfc", "auto", "dm"}; + const std::vector init_chgs = {"atomic", "file", "wfc", "auto", "dm", "hr"}; if (std::find(init_chgs.begin(), init_chgs.end(), para.input.init_chg) == init_chgs.end()) { const std::string warningstr = nofound_str(init_chgs, "init_chg"); diff --git a/source/source_lcao/LCAO_set.cpp b/source/source_lcao/LCAO_set.cpp index a423ce7555..2f868dfaa4 100644 --- a/source/source_lcao/LCAO_set.cpp +++ b/source/source_lcao/LCAO_set.cpp @@ -99,10 +99,10 @@ void LCAO_domain::init_dm_from_file( const UnitCell& ucell, const Parallel_Orbitals* pv) { - ModuleBase::TITLE("LCAO_domain::init_dm_from_file", "init_dm_from_file"); + ModuleBase::TITLE("LCAO_domain", "init_dm_from_file"); hamilt::HContainer* dm_container = dmat.dm->get_DMR_vector()[0]; hamilt::Read_HContainer reader_dm( - dmat.dm->get_DMR_vector()[0], + dm_container, dmfile, PARAM.globalv.nlocal, &ucell @@ -111,6 +111,25 @@ void LCAO_domain::init_dm_from_file( return; } +template +void LCAO_domain::init_hr_from_file( + const std::string hrfile, + hamilt::HContainer* hmat, + const UnitCell& ucell, + const Parallel_Orbitals* pv) +{ + ModuleBase::TITLE("LCAO_domain", "init_hr_from_file"); + hmat->set_zero(); + hamilt::Read_HContainer reader_hr( + hmat, + hrfile, + PARAM.globalv.nlocal, + &ucell + ); + reader_hr.read(); + return; +} + template void LCAO_domain::set_psi_occ_dm_chg( @@ -173,3 +192,14 @@ template void LCAO_domain::init_dm_from_file>( LCAO_domain::Setup_DM>& dmat, const UnitCell& ucell, const Parallel_Orbitals* pv); + +template void LCAO_domain::init_hr_from_file( + const std::string hrfile, + hamilt::HContainer* hmat, + const UnitCell& ucell, + const Parallel_Orbitals* pv); +template void LCAO_domain::init_hr_from_file>( + const std::string hrfile, + hamilt::HContainer>* hmat, + const UnitCell& ucell, + const Parallel_Orbitals* pv); diff --git a/source/source_lcao/LCAO_set.h b/source/source_lcao/LCAO_set.h index 1a45ba1e49..1e1aa6e5a3 100644 --- a/source/source_lcao/LCAO_set.h +++ b/source/source_lcao/LCAO_set.h @@ -53,12 +53,25 @@ void set_pot( Setup_DeePKS &deepks, const Input_para &inp); +/** + * @brief read in DMR from file, and save it into dmat + */ template void init_dm_from_file( const std::string dmfile, LCAO_domain::Setup_DM& dmat, const UnitCell& ucell, const Parallel_Orbitals* pv); + +/** + * @brief read in HR from file, and save it into hmat + */ +template +void init_hr_from_file( + const std::string hrfile, + hamilt::HContainer* hmat, + const UnitCell& ucell, + const Parallel_Orbitals* pv); } // end namespace #endif diff --git a/source/source_lcao/hamilt_lcao.cpp b/source/source_lcao/hamilt_lcao.cpp index 201dcadee9..d08888deb0 100644 --- a/source/source_lcao/hamilt_lcao.cpp +++ b/source/source_lcao/hamilt_lcao.cpp @@ -493,20 +493,32 @@ void HamiltLCAO::updateHk(const int ik) } template -void HamiltLCAO::refresh() +void HamiltLCAO::refresh(bool yes) { ModuleBase::TITLE("HamiltLCAO", "refresh"); - dynamic_cast*>(this->ops)->set_hr_done(false); - if (PARAM.inp.nspin == 2) + if(yes) { - this->refresh_times = 1; - this->current_spin = 0; - if (this->hR->get_nnr() != this->hRS2.size() / 2) + dynamic_cast*>(this->ops)->set_hr_done(false); + if (PARAM.inp.nspin == 2) { - // operator has changed, resize hRS2 - this->hRS2.resize(this->hR->get_nnr() * 2); + this->refresh_times = 1; + this->current_spin = 0; + if (this->hR->get_nnr() != this->hRS2.size() / 2) + { + // operator has changed, resize hRS2 + this->hRS2.resize(this->hR->get_nnr() * 2); + } + this->hR->allocate(this->hRS2.data(), 0); + } + } + else { + dynamic_cast*>(this->ops)->set_hr_done(true); + this->refresh_times = 0; + if (PARAM.inp.nspin == 2) + { + ModuleBase::WARNING_QUIT("HamiltLCAO::refresh", + "When turning off the refresh flag, the nspin==2 case is not supported yet."); } - this->hR->allocate(this->hRS2.data(), 0); } } diff --git a/source/source_lcao/hamilt_lcao.h b/source/source_lcao/hamilt_lcao.h index 5f0d854544..deca3c7c73 100644 --- a/source/source_lcao/hamilt_lcao.h +++ b/source/source_lcao/hamilt_lcao.h @@ -124,7 +124,7 @@ class HamiltLCAO : public Hamilt #endif /// refresh the status of HR - void refresh() override; + void refresh(bool yes) override; // for target K point, update consequence of hPsi() and matrix() virtual void updateHk(const int ik) override; diff --git a/source/source_lcao/module_operator_lcao/operator_lcao.cpp b/source/source_lcao/module_operator_lcao/operator_lcao.cpp index 785b214e08..09c63faefb 100644 --- a/source/source_lcao/module_operator_lcao/operator_lcao.cpp +++ b/source/source_lcao/module_operator_lcao/operator_lcao.cpp @@ -98,7 +98,7 @@ void OperatorLCAO::init(const int ik_in) { // cal_type=lcao_overlap refer to overlap matrix operators, which are // only rely on stucture, and not changed during SCF - if (!this->hr_done) { + { // update SR first // in cal_type=lcao_overlap, SR should be updated by each sub-chain // nodes @@ -228,7 +228,7 @@ void OperatorLCAO::init(const int ik_in) { != nullptr) { // it is not the last node, loop next init() function // pass HR status to next node and than set HR status of this node to // done - if (!this->hr_done) { + { dynamic_cast*>(this->next_op)->hr_done = this->hr_done; } From 9b10c72d5c7f2c20630c7fd2accd1e142d4c9f6e Mon Sep 17 00:00:00 2001 From: dyzheng Date: Tue, 6 Jan 2026 21:33:53 +0800 Subject: [PATCH 3/3] Test: add a test case --- tests/03_NAO_multik/59_NO_KP_initHR/INPUT | 30 ++++++++++ tests/03_NAO_multik/59_NO_KP_initHR/KPT | 4 ++ tests/03_NAO_multik/59_NO_KP_initHR/README | 1 + tests/03_NAO_multik/59_NO_KP_initHR/STRU | 22 ++++++++ .../59_NO_KP_initHR/hrs1_nao.csr | 55 +++++++++++++++++++ .../03_NAO_multik/59_NO_KP_initHR/result.ref | 3 + tests/03_NAO_multik/CASES_CPU.txt | 1 + 7 files changed, 116 insertions(+) create mode 100644 tests/03_NAO_multik/59_NO_KP_initHR/INPUT create mode 100644 tests/03_NAO_multik/59_NO_KP_initHR/KPT create mode 100644 tests/03_NAO_multik/59_NO_KP_initHR/README create mode 100644 tests/03_NAO_multik/59_NO_KP_initHR/STRU create mode 100644 tests/03_NAO_multik/59_NO_KP_initHR/hrs1_nao.csr create mode 100644 tests/03_NAO_multik/59_NO_KP_initHR/result.ref diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/INPUT b/tests/03_NAO_multik/59_NO_KP_initHR/INPUT new file mode 100644 index 0000000000..b146d03d7a --- /dev/null +++ b/tests/03_NAO_multik/59_NO_KP_initHR/INPUT @@ -0,0 +1,30 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#out_mat_hs2 1 +init_chg hr +read_file_dir ./ diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/KPT b/tests/03_NAO_multik/59_NO_KP_initHR/KPT new file mode 100644 index 0000000000..f5f7f4ec34 --- /dev/null +++ b/tests/03_NAO_multik/59_NO_KP_initHR/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/README b/tests/03_NAO_multik/59_NO_KP_initHR/README new file mode 100644 index 0000000000..20da67ae65 --- /dev/null +++ b/tests/03_NAO_multik/59_NO_KP_initHR/README @@ -0,0 +1 @@ +test upf201 pseudopotential, init charge from HR diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/STRU b/tests/03_NAO_multik/59_NO_KP_initHR/STRU new file mode 100644 index 0000000000..ea028ef206 --- /dev/null +++ b/tests/03_NAO_multik/59_NO_KP_initHR/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 28 Si.pz-n-nc.UPF upf201 + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +20.2 // add lattice constant + +LATTICE_VECTORS +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.25 1 1 1 diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/hrs1_nao.csr b/tests/03_NAO_multik/59_NO_KP_initHR/hrs1_nao.csr new file mode 100644 index 0000000000..72c436a70f --- /dev/null +++ b/tests/03_NAO_multik/59_NO_KP_initHR/hrs1_nao.csr @@ -0,0 +1,55 @@ +STEP: 0 +Matrix Dimension of H(R): 26 +Matrix number of H(R): 13 +-1 0 0 491 + -3.08720237e-05 -3.07390885e-04 -1.04971511e-04 1.40312477e-06 1.04971511e-04 3.59371792e-04 -4.82934036e-06 -3.59371792e-04 -9.57555071e-06 1.01771600e-06 3.34354066e-05 1.65853403e-05 -1.01771600e-06 -1.10678938e-02 -4.01898009e-02 -1.59965704e-02 -1.59965704e-02 1.59965704e-02 3.48221871e-02 3.48221871e-02 -3.48221871e-02 2.30243503e-03 -2.30243503e-03 -2.30243503e-03 -3.07390885e-04 -3.02853625e-03 -1.01904693e-03 1.52691305e-05 1.01904693e-03 3.47759038e-03 -5.25303803e-05 -3.47759038e-03 -7.34123089e-05 1.11116241e-05 2.57169624e-04 1.27153849e-04 -1.11116241e-05 -4.02101705e-02 -8.51941384e-04 -2.06513817e-02 -2.06513817e-02 2.06513817e-02 -1.28347617e-02 -1.28347617e-02 1.28347617e-02 5.95672459e-03 -5.95672459e-03 -5.95672459e-03 1.04971511e-04 1.01904693e-03 3.23522367e-04 -5.62416573e-06 -3.63336653e-04 -1.09979124e-03 1.94156142e-05 1.23944563e-03 4.82254533e-06 -3.96066075e-06 -7.77363679e-05 -4.83364399e-05 4.11041279e-06 1.60075545e-02 2.06367891e-02 9.20684060e-03 1.62457954e-02 -1.62457954e-02 -7.47144879e-03 -1.78038327e-02 1.78038327e-02 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17 18 19 20 21 22 23 24 25 + 0 13 26 39 52 65 78 91 104 117 130 143 156 169 193 217 242 268 294 319 345 371 394 420 446 466 491 diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/result.ref b/tests/03_NAO_multik/59_NO_KP_initHR/result.ref new file mode 100644 index 0000000000..3c21042a34 --- /dev/null +++ b/tests/03_NAO_multik/59_NO_KP_initHR/result.ref @@ -0,0 +1,3 @@ +etotref -252.9538842277285 +etotperatomref -126.4769421139 +totaltimeref 0.28 diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index c7efa3ad29..383284a64f 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -56,3 +56,4 @@ 56_NO_PK_PU_SO 57_NO_MD_1O 58_NO_MD_2O +59_NO_KP_initHR