add back berry phase in ctrl_output_lcao

Author: mohanchen

source/module_esolver/lcao_after_scf.cpp

@@ -6,27 +6,19 @@
 #include "module_base/tool_title.h"
 #include "module_elecstate/module_dm/cal_dm_psi.h"
 #include "module_hamilt_lcao/module_dftu/dftu.h"
-#include "module_io/berryphase.h"
 #include "module_io/cube_io.h"
-#include "module_io/io_npz.h"
 #include "module_io/nscf_band.h"
-#include "module_io/output_dmk.h"
 #include "module_io/output_log.h"
-#include "module_io/output_mulliken.h"
 #include "module_io/output_sk.h"
 #include "module_io/to_wannier90_lcao.h"
 #include "module_io/to_wannier90_lcao_in_pw.h"
 #include "module_io/write_elecstat_pot.h"
-#include "module_io/cal_pLpR.h"
 #include "module_parameter/parameter.h"
 #include "module_base/global_function.h"
 #include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_elecstate/cal_ux.h"
 #include "module_elecstate/module_charge/symmetry_rho.h"
 #include "module_elecstate/occupy.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" // need DeePKS_init
-#include "module_hamilt_lcao/module_dftu/dftu.h"
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/print_info.h"
 
 #include <memory>

source/module_io/berryphase.h

@@ -4,7 +4,7 @@
 #ifdef __LCAO
 #include "unk_overlap_lcao.h"
 #endif
-#include "module_basis/module_pw/pw_basis.h"
+//#include "module_basis/module_pw/pw_basis.h"
 #include "module_basis/module_pw/pw_basis_k.h"
 #include "module_cell/klist.h"
 #include "module_psi/psi.h"

source/module_io/ctrl_output_lcao.cpp

@@ -14,6 +14,7 @@
 #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h" // use hamilt::EkineticNew
 #include "module_io/cal_pLpR.h" // use AngularMomentumCalculator()
 #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" // use spinconstrain::SpinConstrain<TK>
+#include "module_io/berryphase.h" // use berryphase
 #include "module_io/to_qo.h" // use toQO
 
 namespace ModuleIO
@@ -30,6 +31,9 @@ void ctrl_output_lcao(UnitCell& ucell,
 		TwoCenterBundle &two_center_bundle,
 		Gint_k &gk,
 		LCAO_Orbitals &orb,
+		const ModulePW::PW_Basis_K* pw_wfc, // for berryphase
+		const ModulePW::PW_Basis* pw_rho, // for berryphase
+		Grid_Technique &gt, // for berryphase
 		const int istep)
 {
     ModuleBase::TITLE("ModuleIO", "ctrl_output_lcao");
@@ -244,20 +248,20 @@ void ctrl_output_lcao(UnitCell& ucell,
         sc.print_Mag_Force(GlobalV::ofs_running);
     }
 
-/*
     //------------------------------------------------------------------
     //! 11) Output Berry phase
     //------------------------------------------------------------------
     if (PARAM.inp.calculation == "nscf" && berryphase::berry_phase_flag && ModuleSymmetry::Symmetry::symm_flag != 1)
     {
         std::cout << FmtCore::format("\n * * * * * *\n << Start %s.\n", "Berry phase calculation");
         berryphase bp(&pv);
-        bp.lcao_init(ucell, gd, kv, GridT, orb_);
+        bp.lcao_init(ucell, gd, kv, gt, orb);
         // additional step before calling macroscopic_polarization
         bp.Macroscopic_polarization(ucell, pw_wfc->npwk_max, psi, pw_rho, pw_wfc, kv);
         std::cout << FmtCore::format(" >> Finish %s.\n * * * * * *\n", "Berry phase calculation");
     }
 
+/*
     //------------------------------------------------------------------
     //! 12) Output quasi orbitals 
     //------------------------------------------------------------------
@@ -417,6 +421,9 @@ template void ModuleIO::ctrl_output_lcao<double, double>(UnitCell& ucell,
 		TwoCenterBundle &two_center_bundle,
 		Gint_k &gk,
 		LCAO_Orbitals &orb,
+		const ModulePW::PW_Basis_K* pw_wfc, // for berryphase
+		const ModulePW::PW_Basis* pw_rho, // for berryphase
+		Grid_Technique &gt, // for berryphase
 		const int istep);
 
 // For multiple k-points
@@ -430,6 +437,9 @@ template void ModuleIO::ctrl_output_lcao<std::complex<double>, double>(UnitCell&
 		TwoCenterBundle &two_center_bundle,
 		Gint_k &gk,
 		LCAO_Orbitals &orb,
+		const ModulePW::PW_Basis_K* pw_wfc, // for berryphase
+		const ModulePW::PW_Basis* pw_rho, // for berryphase
+		Grid_Technique &gt, // for berryphase
 		const int istep);
 
 template void ModuleIO::ctrl_output_lcao<std::complex<double>, std::complex<double>>(UnitCell& ucell, 
@@ -442,5 +452,8 @@ template void ModuleIO::ctrl_output_lcao<std::complex<double>, std::complex<doub
 		TwoCenterBundle &two_center_bundle,
 		Gint_k &gk,
 		LCAO_Orbitals &orb,
+		const ModulePW::PW_Basis_K* pw_wfc, // for berryphase
+		const ModulePW::PW_Basis* pw_rho, // for berryphase
+		Grid_Technique &gt, // for berryphase
 		const int istep);
 

source/module_io/ctrl_output_lcao.h

@@ -10,6 +10,7 @@
 #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO<TK, TR>
 #include "module_basis/module_nao/two_center_bundle.h" // use TwoCenterBundle
 #include "module_hamilt_lcao/module_gint/gint_k.h" // use Gint_k
+#include "module_basis/module_pw/pw_basis_k.h" // use ModulePW::PW_Basis_K and ModulePW::PW_Basis
 
 namespace ModuleIO
 {
@@ -25,6 +26,9 @@ namespace ModuleIO
 				TwoCenterBundle &two_center_bundle,
 				Gint_k &gk,
 				LCAO_Orbitals &orb,
+				const ModulePW::PW_Basis_K* pw_wfc, // for berryphase
+				const ModulePW::PW_Basis* pw_rho, // for berryphase
+				Grid_Technique &gt, // for berryphase
 				const int istep);
 }
 #endif