Question: What is the highest supported version of Libxc in ABACUS? #5774
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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
[ 0%] Building CXX object source/module_cell/CMakeFiles/cell.dir/atom_pseudo.cpp.o
[ 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
[ 3%] Building CXX object source/module_hamilt_lcao/module_hcontainer/CMakeFiles/hcontainer.dir/base_matrix.cpp.o
[ 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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