atomtype_ Struct Reference

#include <symmetry_test.h>

Collaboration diagram for atomtype_:

Public Attributes
std::string	atomname
std::vector< std::vector< double > >	coordinate

Detailed Description

• Tested Functions:
  • K_Vectors()
    • basic parameters (nks,nkstot,nkstot_ibz) are set
  • read_kpoints()
    • ReadKpointsGammaOnlyLocal: PARAM.sys.gamma_only_local = 1
    • ReadKpointsKspacing: generate KPT from kspacing parameter
    • ReadKpointsGamma: "Gamma" mode of KPT file
    • ReadKpointsMP: "MP" mode of KPT file
    • ReadKpointsLine: "Line" mode of KPT file
    • ReadKpointsCartesian: "Cartesian" mode of KPT file
    • ReadKpointsLineCartesian: "Line_Cartesian" mode of KPT file
    • ReadKpointsDirect: "Direct" mode of KPT file
    • ReadKpointsWarning1: Can't find KPT file through string k_file
    • ReadKpointsWarning2: symbol K_POINTS not found at the 1st line
    • ReadKpointsWarning3: nkstot > MAX_KPOINTS (100000)
    • ReadKpointsWarning4: Error: neither Gamma nor Monkhorst-Pack mode when nkstot=0
    • ReadKpointsWarning5: Error : neither Cartesian nor Direct kpoint in line mode(nkstot>0)
    • ReadKpointsWarning6: Line mode (Line_Cartesian) of k-points is open, please set symmetry to 0 or -1
    • ReadKpointsWarning7: Line mode (Line_Direct) of k-points is open, please set symmetry to 0 or -1
  • set_kup_and_kdw()
    • SetKupKdown: set basic kpoints info: kvec_c, kvec_d, wk, isk, nks, nkstot according to different spin case
  • set_both_kvec()
    • SetBothKvec: set kvec_c (cartesian coor.) and kvec_d (direct coor.)
    • SetBothKvecFinalSCF: same as above, with PARAM.input.final_scf=1
  • print_klists()
    • PrintKlists: print kpoints coordinates
    • PrintKlistsWarningQuit: for nkstot < nks error
  • normalize_wk()
    • NormalizeWk: normalize weight of kpoints
  • update_use_ibz()
    • UpdateUseIbz: update kpoints info by ibz kpoints info
  • ibz_kpoint()
    • IbzKpoint: generate IBZ kpoints
    • IbzKpointIsMP: generate IBZ kpoints for non-symmetry and Monkhorst-Pack case
• Tested Functions:
  • Set
    • this is a "kind of" integerated test for set() and mpi_k()
  • SetAfterVC
    • this is a "kind of" integerated test for set_after_vc() and mpi_k_after_vc()
    • a bug is found from here, that is, KPAR > 1 is not support yet in vc-relax calculation due to the size of kvec_d, kvec_c being nks, rather than nkstot in set_both_kvec_after_vc

Member Data Documentation

atomname

std::string atomtype_::atomname

coordinate

std::vector< std::vector< double > > atomtype_::coordinate

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The documentation for this struct was generated from the following files:

• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/test/symmetry_test.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test_para.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/test/vdw_test.cpp