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Atomic-orbital Based Ab-initio Computation at UStc
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relax_test.h
Go to the documentation of this file.
2
3namespace GlobalC
4{
6}
7
10
13
14Atom::Atom(){};
15Atom::~Atom(){};
25void Structure_Factor::setup_structure_factor(const UnitCell* Ucell, const Parallel_Grid&, const ModulePW::PW_Basis* rho_basis){};
~Atom_pseudo()
Definition atom_pseudo.cpp:9
Atom_pseudo()
Definition atom_pseudo.cpp:5
~Atom()
Definition atom_spec.cpp:9
Atom()
Definition atom_spec.cpp:5
Magnetism()
Definition sltk_atom_arrange_test.cpp:27
~Magnetism()
Definition sltk_atom_arrange_test.cpp:33
Definition matrix.h:19
A class which can convert a function of "r" to the corresponding linear superposition of plane waves ...
Definition pw_basis.h:56
void symmetrize_mat3(ModuleBase::matrix &sigma, const Lattice &lat) const
symmetrize a 3*3 tensor, which can be stress or variation of unitcell in cell-relax
Definition symmetry.cpp:119
void symmetrize_vec3_nat(double *v) const
symmetrize a vector3 with nat elements, which can be forces or variation of atom positions in relax
Definition symmetry.cpp:85
static int symm_flag
Definition symmetry.h:30
Definition parallel_grid.h:8
~Structure_Factor()
Definition charge_extra_test.cpp:89
void setup_structure_factor(const UnitCell *Ucell, const Parallel_Grid &pgrid, const ModulePW::PW_Basis *rho_basis)
Definition charge_extra_test.cpp:92
Structure_Factor()
Definition charge_extra_test.cpp:86
Definition unitcell.h:16
~UnitCell()
Definition symmetry_test_analysis.cpp:34
UnitCell()
Definition symmetry_test_analysis.cpp:33
~pseudo()
Definition symmetry_test_analysis.cpp:26
pseudo()
Definition symmetry_test_analysis.cpp:23
Definition cal_epsilon_test.cpp:31
ModulePW::PW_Basis * rhopw
Definition cal_epsilon_test.cpp:32
info of lattice
Definition unitcell_data.h:8