adjust_direction() | ModuleESolver::ESolver_OF | private |
after_all_runners(UnitCell &ucell) override | ModuleESolver::ESolver_OF | virtual |
after_opt(const int istep, UnitCell &ucell, const bool conv_esolver) | ModuleESolver::ESolver_OF | private |
after_scf(UnitCell &ucell, const int istep, const bool conv_esolver) | ModuleESolver::ESolver_FP | protectedvirtual |
allocate_array() | ModuleESolver::ESolver_OF | private |
before_all_runners(UnitCell &ucell, const Input_para &inp) override | ModuleESolver::ESolver_OF | virtual |
before_opt(const int istep, UnitCell &ucell) | ModuleESolver::ESolver_OF | private |
before_scf(UnitCell &ucell, const int istep) | ModuleESolver::ESolver_FP | protectedvirtual |
bound_cal_potential_ | ModuleESolver::ESolver_OF | private |
cal_dEdtheta(double **ptemp_phi, Charge *temp_rho, UnitCell &ucell, double *ptheta, double *rdEdtheta) | ModuleESolver::ESolver_OF | private |
cal_energy() override | ModuleESolver::ESolver_OF | virtual |
cal_force(UnitCell &ucell, ModuleBase::matrix &force) override | ModuleESolver::ESolver_OF | virtual |
cal_mu(double *pphi, double *pdEdphi, double nelec) | ModuleESolver::ESolver_OF | private |
cal_potential(double *ptemp_phi, double *rdLdphi, UnitCell &ucell) | ModuleESolver::ESolver_OF | private |
cal_potential_wrapper(double *ptemp_phi, double *rdLdphi) | ModuleESolver::ESolver_OF | private |
cal_stress(UnitCell &ucell, ModuleBase::matrix &stress) override | ModuleESolver::ESolver_OF | virtual |
CE | ModuleESolver::ESolver_FP | protected |
check_direction(double *dEdtheta, double **ptemp_phi, UnitCell &ucell) | ModuleESolver::ESolver_OF | private |
check_exit(bool &conv_esolver) | ModuleESolver::ESolver_OF | private |
chr | ModuleESolver::ESolver_FP | protected |
classname | ModuleESolver::ESolver | |
conv_esolver | ModuleESolver::ESolver | |
dfuncdstp(double *x, double *p) | ModuleESolver::ESolver_OF | |
dfuncdx(double *x, double *gradient) | ModuleESolver::ESolver_OF | |
dV_ | ModuleESolver::ESolver_OF | private |
energy_current_ | ModuleESolver::ESolver_OF | private |
energy_last_ | ModuleESolver::ESolver_OF | private |
energy_llast_ | ModuleESolver::ESolver_OF | private |
ESolver() | ModuleESolver::ESolver | inline |
ESolver_FP() | ModuleESolver::ESolver_FP | |
ESolver_OF() | ModuleESolver::ESolver_OF | inline |
ESolver_OF() | ModuleESolver::ESolver_OF | |
flag_ | ModuleESolver::ESolver_OF | private |
func(double *x) | ModuleESolver::ESolver_OF | |
get_direction(UnitCell &ucell) | ModuleESolver::ESolver_OF | private |
get_step_length(double *dEdtheta, double **ptemp_phi, UnitCell &ucell) | ModuleESolver::ESolver_OF | private |
init_elecstate(UnitCell &ucell) | ModuleESolver::ESolver_OF | private |
init_opt() | ModuleESolver::ESolver_OF | private |
inner_product(double *pa, double *pb, int length, double dV=1) | ModuleESolver::ESolver_OF | inlineprivate |
iter_ | ModuleESolver::ESolver_OF | private |
iter_finish(UnitCell &ucell, const int istep, int &iter, bool &conv_esolver) | ModuleESolver::ESolver_FP | protectedvirtual |
iter_time | ModuleESolver::ESolver_FP | protected |
kedf_manager_ | ModuleESolver::ESolver_OF | private |
kv | ModuleESolver::ESolver_FP | protected |
locpp | ModuleESolver::ESolver_FP | protected |
max_dcsrch_ | ModuleESolver::ESolver_OF | private |
max_iter_ | ModuleESolver::ESolver_OF | private |
nelec_ | ModuleESolver::ESolver_OF | private |
normdLdphi_ | ModuleESolver::ESolver_OF | private |
normdLdphi_last_ | ModuleESolver::ESolver_OF | private |
normdLdphi_llast_ | ModuleESolver::ESolver_OF | private |
of_conv_ | ModuleESolver::ESolver_OF | private |
of_kinetic_ | ModuleESolver::ESolver_OF | private |
of_method_ | ModuleESolver::ESolver_OF | private |
of_tole_ | ModuleESolver::ESolver_OF | private |
of_tolp_ | ModuleESolver::ESolver_OF | private |
opt_cg_ | ModuleESolver::ESolver_OF | private |
opt_cg_mag_ | ModuleESolver::ESolver_OF | private |
opt_dcsrch_ | ModuleESolver::ESolver_OF | private |
opt_tn_ | ModuleESolver::ESolver_OF | private |
optimize(UnitCell &ucell) | ModuleESolver::ESolver_OF | private |
others(UnitCell &ucell, const int istep) | ModuleESolver::ESolver | inlinevirtual |
pdEdphi_ | ModuleESolver::ESolver_OF | private |
pdirect_ | ModuleESolver::ESolver_OF | private |
pdLdphi_ | ModuleESolver::ESolver_OF | private |
pelec | ModuleESolver::ESolver_FP | protected |
Pgrid | ModuleESolver::ESolver_FP | protected |
pphi_ | ModuleESolver::ESolver_OF | private |
precip_dir_ | ModuleESolver::ESolver_OF | private |
print_info(const bool conv_esolver) | ModuleESolver::ESolver_OF | private |
psi_ | ModuleESolver::ESolver_OF | private |
ptemp_rho_ | ModuleESolver::ESolver_OF | private |
pw_big | ModuleESolver::ESolver_FP | protected |
pw_rho | ModuleESolver::ESolver_FP | protected |
pw_rho_flag | ModuleESolver::ESolver_FP | protected |
pw_rhod | ModuleESolver::ESolver_FP | protected |
runner(UnitCell &ucell, const int istep) override | ModuleESolver::ESolver_OF | virtual |
sf | ModuleESolver::ESolver_FP | protected |
solvent | ModuleESolver::ESolver_FP | protected |
task_ | ModuleESolver::ESolver_OF | private |
test_direction(double *dEdtheta, double **ptemp_phi, UnitCell &ucell) | ModuleESolver::ESolver_OF | private |
theta_ | ModuleESolver::ESolver_OF | private |
tn_spin_flag_ | ModuleESolver::ESolver_OF | private |
update_potential(UnitCell &ucell) | ModuleESolver::ESolver_OF | private |
update_rho() | ModuleESolver::ESolver_OF | private |
x | ModuleESolver::ESolver_OF | |
~ESolver() | ModuleESolver::ESolver | inlinevirtual |
~ESolver_FP() | ModuleESolver::ESolver_FP | virtual |
~ESolver_OF() | ModuleESolver::ESolver_OF | inline |
~ESolver_OF() | ModuleESolver::ESolver_OF | |