Question: What is the highest supported version of Libxc in ABACUS?

[AsTonyshment]

Details

I am attempting to compile ABACUS using the latest Libxc 7.0.0. However, it seems that Libxc has undergone extensive changes to functional names in some version, and many tags from older versions appear to have been removed. Has anyone tested which is the highest version of Libxc that the current version of ABACUS supports? My compilation output is as follows:

[  0%] Building CXX object source/module_psi/CMakeFiles/psi.dir/psi.cpp.o
[  0%] Building CXX object source/module_rdmft/CMakeFiles/rdmft.dir/rdmft.cpp.o
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[  1%] Building CXX object source/CMakeFiles/driver.dir/driver.cpp.o
[  1%] Building CXX object source/module_psi/CMakeFiles/psi_overall_init.dir/psi_init.cpp.o
[  1%] Building CXX object source/module_base/module_container/CMakeFiles/container.dir/base/core/refcount.cpp.o
[  1%] Building CXX object source/module_elecstate/CMakeFiles/elecstate.dir/elecstate.cpp.o
[  1%] Building CXX object source/CMakeFiles/device.dir/module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.cpp.o
[  1%] Building CXX object source/module_cell/module_symmetry/CMakeFiles/symmetry.dir/symm_other.cpp.o
[  2%] Building CXX object source/module_psi/CMakeFiles/psi_initializer.dir/psi_initializer.cpp.o
[  2%] Building CXX object source/module_cell/module_neighbor/CMakeFiles/neighbor.dir/sltk_atom.cpp.o
[  2%] Building CXX object source/module_hamilt_general/module_vdw/CMakeFiles/vdw.dir/vdwd2_parameters.cpp.o
[  2%] Building CXX object source/module_hamilt_pw/hamilt_stodft/CMakeFiles/hamilt_stodft.dir/hamilt_sdft_pw.cpp.o
[  2%] Building CXX object source/module_hamilt_general/CMakeFiles/hamilt_general.dir/operator.cpp.o
[  2%] Building CXX object source/module_hamilt_pw/hamilt_ofdft/CMakeFiles/hamilt_ofdft.dir/kedf_tf.cpp.o
[  2%] Building CXX object source/module_hamilt_general/module_surchem/CMakeFiles/surchem.dir/surchem.cpp.o
[  2%] Building CXX object source/module_hamilt_lcao/module_deltaspin/CMakeFiles/deltaspin.dir/spin_constrain.cpp.o
[  2%] Building CXX object source/module_hamilt_general/module_xc/CMakeFiles/xc_.dir/xc_functional.cpp.o
[  2%] Building CXX object source/module_md/CMakeFiles/md.dir/fire.cpp.o
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[  3%] Building CXX object source/module_hamilt_pw/hamilt_pwdft/CMakeFiles/hamilt_pwdft.dir/hamilt_pw.cpp.o
[  3%] Building CXX object source/module_hamilt_lcao/module_dftu/CMakeFiles/dftu.dir/dftu.cpp.o
[  4%] Building CXX object source/module_hamilt_lcao/module_tddft/CMakeFiles/tddft.dir/evolve_elec.cpp.o
[  4%] Building CXX object source/module_hsolver/genelpa/CMakeFiles/genelpa.dir/elpa_new.cpp.o
[  4%] Building CXX object source/module_hsolver/CMakeFiles/hsolver.dir/diag_const_nums.cpp.o
[  4%] Building CXX object source/module_basis/module_pw/CMakeFiles/planewave.dir/pw_basis.cpp.o
[  4%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/hamilt_lcao.cpp.o
[  4%] Building CXX object source/module_basis/module_nao/CMakeFiles/numerical_atomic_orbitals.dir/numerical_radial.cpp.o
[  4%] Building CXX object source/module_esolver/CMakeFiles/esolver.dir/esolver.cpp.o
[  4%] Building CXX object source/module_basis/module_ao/CMakeFiles/orb.dir/ORB_atomic.cpp.o
[  4%] Building CXX object source/module_hamilt_lcao/module_gint/CMakeFiles/gint.dir/gint.cpp.o
[  4%] Building CXX object source/module_io/CMakeFiles/io_input.dir/read_input_item_system.cpp.o
[  4%] Building CXX object source/module_hsolver/CMakeFiles/hsolver.dir/diago_cg.cpp.o
[  4%] Building CXX object source/module_base/module_container/CMakeFiles/container.dir/base/core/cpu_allocator.cpp.o
[  4%] Building CXX object source/module_cell/module_neighbor/CMakeFiles/neighbor.dir/sltk_atom_arrange.cpp.o
[  4%] Building CXX object source/CMakeFiles/device.dir/module_hamilt_pw/hamilt_pwdft/kernels/veff_op.cpp.o
[  4%] Building CXX object source/module_basis/module_ao/CMakeFiles/orb.dir/ORB_atomic_lm.cpp.o
[  4%] Building CXX object source/module_hamilt_lcao/module_hcontainer/CMakeFiles/hcontainer.dir/atom_pair.cpp.o
[  5%] Building CXX object source/module_base/module_container/CMakeFiles/container.dir/ATen/ops/einsum_op.cpp.o
[  6%] Building CXX object source/module_basis/module_nao/CMakeFiles/numerical_atomic_orbitals.dir/radial_set.cpp.o
[  6%] Building CXX object source/module_hamilt_general/CMakeFiles/hamilt_general.dir/module_ewald/H_Ewald_pw.cpp.o
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp: In static member function ‘static void XC_Functional::set_xc_type(std::string)’:
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:70:27: error: ‘XC_LDA_X’ was not declared in this scope
   70 |         func_id.push_back(XC_LDA_X);
      |                           ^~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:71:27: error: ‘XC_LDA_C_PZ’ was not declared in this scope
   71 |         func_id.push_back(XC_LDA_C_PZ);
      |                           ^~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:90:27: error: ‘XC_LDA_X’ was not declared in this scope
   90 |         func_id.push_back(XC_LDA_X);
      |                           ^~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:91:27: error: ‘XC_LDA_C_PW’ was not declared in this scope
   91 |         func_id.push_back(XC_LDA_C_PW);
      |                           ^~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:101:27: error: ‘XC_GGA_X_PBE’ was not declared in this scope
  101 |         func_id.push_back(XC_GGA_X_PBE);
      |                           ^~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:102:27: error: ‘XC_GGA_C_PBE’ was not declared in this scope
  102 |         func_id.push_back(XC_GGA_C_PBE);
      |                           ^~~~~~~~~~~~
[  6%] Building CXX object source/CMakeFiles/device.dir/module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.cpp.o
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:112:27: error: ‘XC_GGA_X_PBE_SOL’ was not declared in this scope
  112 |         func_id.push_back(XC_GGA_X_PBE_SOL);
      |                           ^~~~~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:113:27: error: ‘XC_GGA_C_PBE_SOL’ was not declared in this scope
  113 |         func_id.push_back(XC_GGA_C_PBE_SOL);
      |                           ^~~~~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:119:35: error: ‘XC_GGA_X_PBE_R’ was not declared in this scope
  119 |                 func_id.push_back(XC_GGA_X_PBE_R);
      |                                   ^~~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:120:27: error: ‘XC_GGA_C_PBE’ was not declared in this scope
  120 |         func_id.push_back(XC_GGA_C_PBE);
      |                           ^~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:130:27: error: ‘XC_GGA_X_WC’ was not declared in this scope
  130 |         func_id.push_back(XC_GGA_X_WC);
      |                           ^~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:131:27: error: ‘XC_GGA_C_PBE’ was not declared in this scope
  131 |         func_id.push_back(XC_GGA_C_PBE);
      |                           ^~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:137:27: error: ‘XC_GGA_X_B88’ was not declared in this scope
  137 |         func_id.push_back(XC_GGA_X_B88);
      |                           ^~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:138:27: error: ‘XC_GGA_C_LYP’ was not declared in this scope
  138 |         func_id.push_back(XC_GGA_C_LYP);
      |                           ^~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:144:27: error: ‘XC_GGA_X_B88’ was not declared in this scope
  144 |         func_id.push_back(XC_GGA_X_B88);
      |                           ^~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:145:27: error: ‘XC_GGA_C_P86’ was not declared in this scope
  145 |         func_id.push_back(XC_GGA_C_P86);
      |                           ^~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:151:27: error: ‘XC_GGA_X_PW91’ was not declared in this scope
  151 |         func_id.push_back(XC_GGA_X_PW91);
      |                           ^~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:152:27: error: ‘XC_GGA_C_PW91’ was not declared in this scope
  152 |         func_id.push_back(XC_GGA_C_PW91);
      |                           ^~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:158:27: error: ‘XC_GGA_X_HCTH_A’ was not declared in this scope
  158 |         func_id.push_back(XC_GGA_X_HCTH_A);
      |                           ^~~~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:159:27: error: ‘XC_GGA_C_HCTH_A’ was not declared in this scope
  159 |         func_id.push_back(XC_GGA_C_HCTH_A);
      |                           ^~~~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:165:27: error: ‘XC_GGA_X_OPTX’ was not declared in this scope
  165 |         func_id.push_back(XC_GGA_X_OPTX);
      |                           ^~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:166:27: error: ‘XC_GGA_C_LYP’ was not declared in this scope
  166 |         func_id.push_back(XC_GGA_C_LYP);
      |                           ^~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:173:27: error: ‘XC_MGGA_X_SCAN’ was not declared in this scope
  173 |         func_id.push_back(XC_MGGA_X_SCAN);
      |                           ^~~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:174:27: error: ‘XC_MGGA_C_SCAN’ was not declared in this scope
  174 |         func_id.push_back(XC_MGGA_C_SCAN);
      |                           ^~~~~~~~~~~~~~
[  6%] Building CXX object source/module_cell/module_symmetry/CMakeFiles/symmetry.dir/symmetry_basic.cpp.o
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:180:27: error: ‘XC_MGGA_X_SCAN’ was not declared in this scope
  180 |         func_id.push_back(XC_MGGA_X_SCAN);
      |                           ^~~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:181:27: error: ‘XC_MGGA_C_SCAN’ was not declared in this scope
  181 |         func_id.push_back(XC_MGGA_C_SCAN);
      |                           ^~~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:193:27: error: ‘XC_HYB_GGA_XC_PBEH’ was not declared in this scope
  193 |         func_id.push_back(XC_HYB_GGA_XC_PBEH);
      |                           ^~~~~~~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:209:27: error: ‘XC_HYB_GGA_XC_HSE06’ was not declared in this scope
  209 |         func_id.push_back(XC_HYB_GGA_XC_HSE06);
      |                           ^~~~~~~~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:216:27: error: ‘XC_GGA_X_ITYH’ was not declared in this scope
  216 |         func_id.push_back(XC_GGA_X_ITYH);   // short-range of B88_X, id=529
      |                           ^~~~~~~~~~~~~
[  6%] Building CXX object source/module_hamilt_pw/hamilt_ofdft/CMakeFiles/hamilt_ofdft.dir/kedf_vw.cpp.o
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:217:27: error: ‘XC_GGA_C_LYPR’ was not declared in this scope
  217 |         func_id.push_back(XC_GGA_C_LYPR);   // short-range of LYP_C, id=624
      |                           ^~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:224:27: error: ‘XC_GGA_X_ITYH’ was not declared in this scope
  224 |         func_id.push_back(XC_GGA_X_ITYH);   // short-range of B88_X, id=529
      |                           ^~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:225:27: error: ‘XC_GGA_C_LYPR’ was not declared in this scope
  225 |         func_id.push_back(XC_GGA_C_LYPR);   // short-range of LYP_C, id=624
      |                           ^~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:226:27: error: ‘XC_GGA_X_B88’ was not declared in this scope
  226 |         func_id.push_back(XC_GGA_X_B88);    // complete B88_X, id=106
      |                           ^~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:227:27: error: ‘XC_GGA_C_LYP’ was not declared in this scope
  227 |         func_id.push_back(XC_GGA_C_LYP);    // complete LYP_C, id=131
      |                           ^~~~~~~~~~~~
[  6%] Building CXX object source/module_basis/module_pw/CMakeFiles/planewave.dir/pw_basis_k.cpp.o
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:241:27: error: ‘XC_GGA_X_ITYH’ was not declared in this scope
  241 |         func_id.push_back(XC_GGA_X_ITYH);   // short-range of B88_X, id=529
      |                           ^~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:242:27: error: ‘XC_GGA_C_LYPR’ was not declared in this scope
  242 |         func_id.push_back(XC_GGA_C_LYPR);   // short-range of LYP_C, id=624
      |                           ^~~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:243:27: error: ‘XC_GGA_X_B88’ was not declared in this scope
  243 |         func_id.push_back(XC_GGA_X_B88);    // complete B88_X, id=106
      |                           ^~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:244:27: error: ‘XC_GGA_C_LYP’ was not declared in this scope
  244 |         func_id.push_back(XC_GGA_C_LYP);    // complete LYP_C, id=131
      |                           ^~~~~~~~~~~~
/home/itztony/Documents/Research/Coding/abacus-develop/source/module_hamilt_general/module_xc/xc_functional.cpp:269:27: error: ‘XC_GGA_X_OPTX’ was not declared in this scope
  269 |         if (func_id[0] == XC_GGA_X_OPTX)
      |                           ^~~~~~~~~~~~~
[  6%] Building CXX object source/module_md/CMakeFiles/md.dir/langevin.cpp.o
[  6%] Building CXX object source/module_hamilt_pw/hamilt_stodft/CMakeFiles/hamilt_stodft.dir/sto_iter.cpp.o
gmake[2]: *** [source/module_hamilt_general/module_xc/CMakeFiles/xc_.dir/build.make:76：source/module_hamilt_general/module_xc/CMakeFiles/xc_.dir/xc_functional.cpp.o] 错误 1
gmake[1]: *** [CMakeFiles/Makefile2:1367：source/module_hamilt_general/module_xc/CMakeFiles/xc_.dir/all] 错误 2
gmake[1]: *** 正在等待未完成的任务....

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[mohanchen]

not yet, but we could see if we can support the newest version of Libxc (7.0.0)

[kirk0830]

this compilation error has been reported by @caic99 earlier.