add ctrl_output_fp files

Author: mohanchen

source/module_io/ctrl_output_fp.cpp

@@ -0,0 +1,133 @@
+#include "module_io/ctrl_output_fp.h" // use ctrl_output_fp() 
+
+namespace ModuleIO
+{
+
+template <typename TK, typename TR>
+void ctrl_output_fp(UnitCell& ucell, 
+		elecstate::ElecStateLCAO<TK>* pelec, 
+		const int istep)
+{
+    ModuleBase::TITLE("ModuleIO", "ctrl_output_fp");
+    ModuleBase::timer::tick("ModuleIO", "ctrl_output_fp");
+
+    const bool out_app_flag = PARAM.inp.out_app_flag;
+    const bool gamma_only = PARAM.globalv.gamma_only_local;
+    const int nspin = PARAM.inp.nspin;
+    const std::string global_out_dir = PARAM.globalv.global_out_dir;
+
+	// 1) write charge density
+	if (PARAM.inp.out_chg[0] > 0)
+	{
+		for (int is = 0; is < PARAM.inp.nspin; is++)
+		{
+			this->pw_rhod->real2recip(this->chr.rho_save[is], this->chr.rhog_save[is]);
+			std::string fn =PARAM.globalv.global_out_dir + "/chgs" + std::to_string(is + 1) + ".cube";
+			ModuleIO::write_vdata_palgrid(Pgrid,
+					this->chr.rho_save[is],
+					is,
+					PARAM.inp.nspin,
+					istep,
+					fn,
+					this->pelec->eferm.get_efval(is),
+					&(ucell),
+					PARAM.inp.out_chg[1],
+					1);
+
+			if (XC_Functional::get_ked_flag())
+			{
+				fn =PARAM.globalv.global_out_dir + "/taus" + std::to_string(is + 1) + ".cube";
+				ModuleIO::write_vdata_palgrid(Pgrid,
+						this->chr.kin_r_save[is],
+						is,
+						PARAM.inp.nspin,
+						istep,
+						fn,
+						this->pelec->eferm.get_efval(is),
+						&(ucell));
+			}
+		}
+	}
+
+
+	// 2) write potential
+	if (PARAM.inp.out_pot == 1 || PARAM.inp.out_pot == 3)
+	{
+		for (int is = 0; is < PARAM.inp.nspin; is++)
+		{
+			std::string fn =PARAM.globalv.global_out_dir + "/pots" + std::to_string(is + 1) + ".cube";
+
+			ModuleIO::write_vdata_palgrid(Pgrid,
+					this->pelec->pot->get_effective_v(is),
+					is,
+					PARAM.inp.nspin,
+					istep,
+					fn,
+					0.0, // efermi
+					&(ucell),
+					3,  // precision
+					0); // out_fermi
+		}
+	}
+	else if (PARAM.inp.out_pot == 2)
+	{
+		std::string fn =PARAM.globalv.global_out_dir + "/pot_es.cube";
+		ModuleIO::write_elecstat_pot(
+#ifdef __MPI
+				this->pw_big->bz,
+				this->pw_big->nbz,
+#endif
+				fn,
+				istep,
+				this->pw_rhod,
+				&this->chr,
+				&(ucell),
+				this->pelec->pot->get_fixed_v(),
+				this->solvent);
+	}
+
+
+	// 3) write ELF
+	if (PARAM.inp.out_elf[0] > 0)
+	{
+		this->chr.cal_elf = true;
+		Symmetry_rho srho;
+		for (int is = 0; is < PARAM.inp.nspin; is++)
+		{
+			srho.begin(is, this->chr, this->pw_rhod, ucell.symm);
+		}
+
+		std::string out_dir =PARAM.globalv.global_out_dir;
+		ModuleIO::write_elf(
+#ifdef __MPI
+				this->pw_big->bz,
+				this->pw_big->nbz,
+#endif
+				out_dir,
+				istep,
+				PARAM.inp.nspin,
+				this->chr.rho,
+				this->chr.kin_r,
+				this->pw_rhod,
+				this->Pgrid,
+				&(ucell),
+				PARAM.inp.out_elf[1]);
+	}
+
+    ModuleBase::timer::tick("ModuleIO", "ctrl_output_fp");
+}
+
+} // End ModuleIO
+
+
+// For gamma only
+template void ModuleIO::ctrl_output_lcao<double, double>(UnitCell& ucell, 
+		const int istep);
+
+// For multiple k-points
+template void ModuleIO::ctrl_output_lcao<std::complex<double>, double>(UnitCell& ucell, 
+		const int istep);
+
+template void ModuleIO::ctrl_output_lcao<std::complex<double>, std::complex<double>>(UnitCell& ucell, 
+		const int istep);
+

source/module_io/ctrl_output_fp.h

@@ -0,0 +1,11 @@
+#ifndef CTRL_OUTPUT_FP_H 
+#define CTRL_OUTPUT_FP_H 
+
+namespace ModuleIO
+{
+	template <typename TK, typename TR>
+		void ctrl_output_fp(UnitCell& ucell, 
+				elecstate::ElecStateLCAO<TK>* pelec, 
+				const int istep);
+}
+#endif