@@ -56,66 +56,6 @@ Electrons::~Electrons()
5656{
5757}
5858
59- void Electrons::non_self_consistent (const int &istep)
60- {
61- ModuleBase::TITLE (" Electrons" ," non_self_consistent" );
62- ModuleBase::timer::tick (" Electrons" ," non_self_consistent" );
63-
64- // ========================================
65- // diagonalization of the KS hamiltonian
66- // =======================================
67- Electrons::c_bands (istep);
68-
69- GlobalV::ofs_running << " \n End of Band Structure Calculation \n " << std::endl;
70-
71-
72- for (int ik = 0 ; ik < GlobalC::kv.nks ; ik++)
73- {
74- if (GlobalV::NSPIN==2 )
75- {
76- if (ik == 0 ) GlobalV::ofs_running << " spin up :" << std::endl;
77- if (ik == ( GlobalC::kv.nks / 2 )) GlobalV::ofs_running << " spin down :" << std::endl;
78- }
79- // out.printV3(GlobalV::ofs_running, GlobalC::kv.kvec_c[ik]);
80-
81- GlobalV::ofs_running << " k-points" << ik+1
82- << " (" << GlobalC::kv.nkstot << " ): "
83- << GlobalC::kv.kvec_c [ik].x
84- << " " << GlobalC::kv.kvec_c [ik].y
85- << " " << GlobalC::kv.kvec_c [ik].z << std::endl;
86-
87- for (int ib = 0 ; ib < GlobalV::NBANDS; ib++)
88- {
89- GlobalV::ofs_running << " spin" << GlobalC::kv.isk [ik]+1
90- << " _final_band " << ib+1
91- << " " << GlobalC::wf.ekb [ik][ib] * ModuleBase::Ry_to_eV
92- << " " << GlobalC::wf.wg (ik, ib)*GlobalC::kv.nks << std::endl;
93- }
94- GlobalV::ofs_running << std::endl;
95- }
96-
97-
98- // add by jingan in 2018.11.7
99- if (GlobalV::CALCULATION == " nscf" && INPUT.towannier90 )
100- {
101- toWannier90 myWannier (GlobalC::kv.nkstot ,GlobalC::ucell.G );
102- myWannier.init_wannier ();
103- }
104-
105- // =======================================================
106- // Do a Berry phase polarization calculation if required
107- // =======================================================
108-
109- if (berryphase::berry_phase_flag && ModuleSymmetry::Symmetry::symm_flag == 0 )
110- {
111- berryphase bp;
112- bp.Macroscopic_polarization ();
113- }
114-
115- ModuleBase::timer::tick (" Electrons" ," non_self_consistent" );
116- return ;
117- }
118-
11959
12060#include " occupy.h"
12161void Electrons::self_consistent (const int &istep)
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