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‎Dell_abaInstall.sh‎

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rm -r build
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cmake -B build -DCMAKE_INSTALL_PREFIX=/home/jghan/software/abacus/ -DCMAKE_CXX_COMPILER=mpiicpc -DELPA_DIR=/home/jghan/resource/elpa-2021.11/ -DCMAKE_INSTALL_PREFIX=/home/jghan/software/abacus-develop/ -DLibxc_DIR=/home/jghan/resource/libxc-6.2.2/ -DLIBRI_DIR=/home/jghan/resource/LibRI -DLIBCOMM_DIR=/home/jghan/resource/LibComm -DCEREAL_INCLUDE_DIR=/home/jghan/resource/cereal/cereal-1.3.2/include
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cmake --build build -j 12 2>job.err
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cmake --install build

‎README.md‎

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# Locally modified version
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This is a locally modified version of ABACUS-v3.4.4 for RDMFT calculations.
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Currently jghan has added some code.
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<p align="center">
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<img src="docs/abacus-logo.svg">
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</p>

‎abaInstall_HZWpara.sh‎

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rm -rf build
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cmake -B build -DCMAKE_INSTALL_PREFIX=/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/ -DCMAKE_CXX_COMPILER=icpx -DMPI_CXX_COMPILER=mpiicpc -DELPA_DIR=/public1/home/t6s000394/jghan/software/elpa-2021.11/ -DLibxc_DIR=/public1/home/t6s000394/jghan/software/libxc/ -DLIBRI_DIR=/public1/home/t6s000394/jghan/software/LibRI -DLIBCOMM_DIR=/public1/home/t6s000394/jghan/software/LibComm -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include
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cmake --build build -j 16 2>job.err
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cmake --install build

‎job.err‎

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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_base/blas_connector.cpp:68:1: warning: non-void function does not return a value in all control paths [-Wreturn-type]
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68 | }
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_base/blas_connector.cpp:75:1: warning: non-void function does not return a value in all control paths [-Wreturn-type]
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75 | }
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_base/blas_connector.cpp:156:1: warning: non-void function does not return a value in all control paths [-Wreturn-type]
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156 | }
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_base/blas_connector.cpp:164:1: warning: non-void function does not return a value in all control paths [-Wreturn-type]
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164 | }
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_base/blas_connector.cpp:172:1: warning: non-void function does not return a value in all control paths [-Wreturn-type]
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172 | }
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| ^
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5 warnings generated.
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:100:64: warning: 'nkstot_full' is a private member of 'K_Vectors' [-Wintel-compat]
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100 | nk_total = ModuleSymmetry::Symmetry::symm_flag == -1 ? kv->nkstot_full: kv->nks;
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_cell/klist.h:160:9: note: declared private here
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160 | int nkstot_full; /// number of k points before symmetry reduction in full k mesh
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:100:81: warning: 'nks' is a private member of 'K_Vectors' [-Wintel-compat]
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100 | nk_total = ModuleSymmetry::Symmetry::symm_flag == -1 ? kv->nkstot_full: kv->nks;
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_cell/klist.h:158:9: note: declared private here
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158 | int nks; // number of symmetry-reduced k points in this pool(processor, up+dw)
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:246:27: warning: 'cal_exx_ions' is a private member of 'Exx_LRI<double>' [-Wintel-compat]
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246 | Vxc_fromRI_d->cal_exx_ions();
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Exx_LRI.h:83:7: note: declared private here
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83 | void cal_exx_ions(const bool write_cv = false);
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:250:27: warning: 'cal_exx_ions' is a private member of 'Exx_LRI<std::complex<double>>' [-Wintel-compat]
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250 | Vxc_fromRI_c->cal_exx_ions();
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Exx_LRI.h:83:7: note: declared private here
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83 | void cal_exx_ions(const bool write_cv = false);
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:676:27: warning: 'cal_exx_elec' is a private member of 'Exx_LRI<double>' [-Wintel-compat]
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676 | Vxc_fromRI_d->cal_exx_elec(Ds_XC_d, *ParaV);
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Exx_LRI.h:84:10: note: declared private here
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84 | void cal_exx_elec(const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:704:27: warning: 'cal_exx_elec' is a private member of 'Exx_LRI<std::complex<double>>' [-Wintel-compat]
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704 | Vxc_fromRI_c->cal_exx_elec(Ds_XC_c, *ParaV);
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Exx_LRI.h:84:10: note: declared private here
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84 | void cal_exx_elec(const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
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| ^
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In file included from /public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Matrix_Orbs22.cpp:6:
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In file included from /public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Matrix_Orbs22.h:120:
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Matrix_Orbs22.hpp:221:21: warning: 24 enumeration values not handled in switch: 'A1A2B1B2', 'A1A2B2B1', 'A1B1A2B2'... [-Wswitch]
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221 | switch(matrix_order)
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| ^~~~~~~~~~~~
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1 warning generated.
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:100:64: warning: 'nkstot_full' is a private member of 'K_Vectors' [-Wintel-compat]
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100 | nk_total = ModuleSymmetry::Symmetry::symm_flag == -1 ? kv->nkstot_full: kv->nks;
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_cell/klist.h:160:9: note: declared private here
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160 | int nkstot_full; /// number of k points before symmetry reduction in full k mesh
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:100:81: warning: 'nks' is a private member of 'K_Vectors' [-Wintel-compat]
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100 | nk_total = ModuleSymmetry::Symmetry::symm_flag == -1 ? kv->nkstot_full: kv->nks;
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_cell/klist.h:158:9: note: declared private here
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158 | int nks; // number of symmetry-reduced k points in this pool(processor, up+dw)
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:246:27: warning: 'cal_exx_ions' is a private member of 'Exx_LRI<double>' [-Wintel-compat]
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246 | Vxc_fromRI_d->cal_exx_ions();
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Exx_LRI.h:83:7: note: declared private here
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83 | void cal_exx_ions(const bool write_cv = false);
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:250:27: warning: 'cal_exx_ions' is a private member of 'Exx_LRI<std::complex<double>>' [-Wintel-compat]
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250 | Vxc_fromRI_c->cal_exx_ions();
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Exx_LRI.h:83:7: note: declared private here
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83 | void cal_exx_ions(const bool write_cv = false);
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:676:27: warning: 'cal_exx_elec' is a private member of 'Exx_LRI<double>' [-Wintel-compat]
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676 | Vxc_fromRI_d->cal_exx_elec(Ds_XC_d, *ParaV);
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Exx_LRI.h:84:10: note: declared private here
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84 | void cal_exx_elec(const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_rdmft/rdmft.cpp:704:27: warning: 'cal_exx_elec' is a private member of 'Exx_LRI<std::complex<double>>' [-Wintel-compat]
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704 | Vxc_fromRI_c->cal_exx_elec(Ds_XC_c, *ParaV);
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| ^
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Exx_LRI.h:84:10: note: declared private here
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84 | void cal_exx_elec(const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
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| ^
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In file included from /public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/exx_opt_orb.cpp:11:
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In file included from /public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Matrix_Orbs22.h:120:
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/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/source/module_ri/Matrix_Orbs22.hpp:221:21: warning: 24 enumeration values not handled in switch: 'A1A2B1B2', 'A1A2B2B1', 'A1B1A2B2'... [-Wswitch]
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221 | switch(matrix_order)
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| ^~~~~~~~~~~~
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6 warnings generated.
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1 warning generated.
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6 warnings generated.

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