add .dat and rename eband_separate_term as eband_terms

docs/advanced/input_files/input-main.md

@@ -147,7 +147,7 @@
     - [out\_mat\_t](#out_mat_t)
     - [out\_mat\_dh](#out_mat_dh)
     - [out\_mat\_xc](#out_mat_xc)
-    - [out\_eband\_separate\_term](#out_eband_separate_term)
+    - [out\_eband\_separate\_term](#out_eband_terms)
     - [out\_hr\_npz/out\_dm\_npz](#out_hr_npzout_dm_npz)
     - [dm\_to\_rho](#dm_to_rho)
     - [out\_app\_flag](#out_app_flag)
@@ -1683,14 +1683,14 @@ These variables are used to control the output of properties.
 - **Type**: Boolean
 - **Availability**: Numerical atomic orbital (NAO) and NAO-in-PW basis
 - **Description**: Whether to print the upper triangular part of the exchange-correlation matrices in **Kohn-Sham orbital representation** (unit: Ry): $\braket{\psi_i|V_\text{xc}^\text{(semi-)local}+V_\text{exx}+V_\text{DFTU}|\psi_j}$ for each k point into files in the directory `OUT.${suffix}`, which is useful for the subsequent GW calculation. (Note that currently DeePKS term is not included. ) The files are named `k-$k-Vxc`, the meaning of `$k`corresponding to k point and spin  is same as [hs_matrix.md](../elec_properties/hs_matrix.md#out_mat_hs).
-The band (KS orbital) energy for each (k-point, spin, band) will be printed in the file `OUT.${suffix}/vxc_out`. If EXX is calculated, the local and EXX part of band energy will also be printed in `OUT.${suffix}/vxc_local_out`and `OUT.${suffix}/vxc_exx_out`, respectively. All the `vxc*_out` files contains 3 integers (nk, nspin, nband) followed by nk\*nspin\*nband lines of energy Hartree and eV.
+The band (KS orbital) energy for each (k-point, spin, band) will be printed in the file `OUT.${suffix}/vxc_out.dat`. If EXX is calculated, the local and EXX part of band energy will also be printed in `OUT.${suffix}/vxc_local_out.dat`and `OUT.${suffix}/vxc_exx_out.dat`, respectively. All the `vxc*_out.dat` files contains 3 integers (nk, nspin, nband) followed by nk\*nspin\*nband lines of energy Hartree and eV.
 - **Default**: False
 
-### out_eband_separate_term
+### out_eband_terms
 
 - **Type**: Boolean
 - **Availability**: Numerical atomic orbital basis
-- **Description**: Whether to print the band energy terms separately in the file `OUT.${suffix}/${term}_out`. The terms include the kinetic, pseudopotential (local + nonlocal), Hartree and exchange-correlation (including exact exchange if calculated).
+- **Description**: Whether to print the band energy terms separately in the file `OUT.${suffix}/${term}_out.dat`. The terms include the kinetic, pseudopotential (local + nonlocal), Hartree and exchange-correlation (including exact exchange if calculated).
 - **Default**: False
 
 ### out_hr_npz/out_dm_npz

source/module_esolver/esolver_ks_lcao.cpp

@@ -11,7 +11,7 @@
 #include "module_io/to_qo.h"
 #include "module_io/write_HS.h"
 #include "module_io/write_Vxc.hpp"
-#include "module_io/write_eband_separate_term.hpp"
+#include "module_io/write_eband_terms.hpp"
 #include "module_io/write_istate_info.h"
 #include "module_io/write_proj_band_lcao.h"
 #include "module_parameter/parameter.h"
@@ -522,9 +522,9 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners()
         );
     }
 
-    if (PARAM.inp.out_eband_separate_term)
+    if (PARAM.inp.out_eband_terms)
     {
-        ModuleIO::write_eband_separate_term<TK, TR>(GlobalV::NSPIN,
+        ModuleIO::write_eband_terms<TK, TR>(GlobalV::NSPIN,
             GlobalV::NLOCAL,
             GlobalV::DRANK,
             &this->ParaV,

source/module_io/read_input_item_output.cpp

@@ -268,9 +268,9 @@ void ReadInput::item_output()
         this->add_item(item);
     }
     {
-        Input_Item item("out_eband_separate_term");
+        Input_Item item("out_eband_terms");
         item.annotation = "output the band energy terms separately";
-        read_sync_bool(input.out_eband_separate_term);
+        read_sync_bool(input.out_eband_terms);
         this->add_item(item);
     }
     {

source/module_io/test/read_input_ptest.cpp

@@ -196,8 +196,8 @@ TEST_F(InputParaTest, ParaRead)
     EXPECT_EQ(param.inp.out_mat_hs[0], 0);
     EXPECT_EQ(param.inp.out_mat_hs[1], 8);
     EXPECT_EQ(param.inp.out_mat_hs2, 0);
-    EXPECT_EQ(param.inp.out_mat_xc, 0);
-    EXPECT_EQ(param.inp.out_eband_separate_term, 0);
+    EXPECT_FALSE(param.inp.out_mat_xc);
+    EXPECT_FALSE(param.inp.out_eband_terms);
     EXPECT_EQ(param.inp.out_interval, 1);
     EXPECT_EQ(param.inp.out_app_flag, 0);
     EXPECT_EQ(param.inp.out_mat_r, 0);

source/module_io/write_Vxc.hpp

@@ -161,7 +161,7 @@ inline void write_orb_energy(const K_Vectors& kv,
     assert(e_orb.size() == kv.get_nks());
     const int nk = kv.get_nks() / nspin0;
     std::ofstream ofs;
-    ofs.open(GlobalV::global_out_dir + term + "_" + (label == "" ? "out" : label + "_out"),
+    ofs.open(GlobalV::global_out_dir + term + "_" + (label == "" ? "out.dat" : label + "_out.dat"),
         app ? std::ios::app : std::ios::out);
     ofs << nk << "\n" << nspin0 << "\n" << nbands << "\n";
     ofs << std::scientific << std::setprecision(16);

source/module_io/write_Vxc_lip.hpp

@@ -221,7 +221,7 @@ namespace ModuleIO
                 assert(e_orb.size() == kv.get_nks());
                 const int nk = kv.get_nks() / nspin0;
                 std::ofstream ofs;
-                ofs.open(GlobalV::global_out_dir + "vxc_" + (label == "" ? "out" : label + "_out"),
+                ofs.open(GlobalV::global_out_dir + "vxc_" + (label == "" ? "out.dat" : label + "_out.dat"),
                     app ? std::ios::app : std::ios::out);
                 ofs << nk << "\n" << nspin0 << "\n" << nbands << "\n";
                 ofs << std::scientific << std::setprecision(16);

source/module_io/write_eband_separate_term.hpp → source/module_io/write_eband_terms.hpp

@@ -7,7 +7,7 @@
 namespace ModuleIO
 {
     template <typename TK, typename TR>
-    void write_eband_separate_term(const int nspin,
+    void write_eband_terms(const int nspin,
         const int nbasis,
         const int drank,
         const Parallel_Orbitals* pv,
@@ -71,7 +71,7 @@ namespace ModuleIO
             }
             write_orb_energy(kv, nspin0, nbands, e_orb_kinetic, "kinetic", "");
             // ======test=======
-            std::cout << "e_kinetic:" << all_k_all_band_energy(e_orb_kinetic) << std::endl;
+            // std::cout << "e_kinetic:" << all_k_all_band_energy(e_orb_kinetic) << std::endl;
             // ======test=======
         }
 
@@ -95,7 +95,7 @@ namespace ModuleIO
             }
             write_orb_energy(kv, nspin0, nbands, e_orb_pp_local, "vpp_local", "");
             // ======test=======
-            std::cout << "e_pp_local:" << all_k_all_band_energy(e_orb_pp_local) << std::endl;
+            // std::cout << "e_pp_local:" << all_k_all_band_energy(e_orb_pp_local) << std::endl;
             // ======test=======
         }
 
@@ -150,7 +150,7 @@ namespace ModuleIO
             for (auto& op : v_hartree_op) { delete op; }
             write_orb_energy(kv, nspin0, nbands, e_orb_hartree, "vhartree", "");
             // ======test=======
-            std::cout << "e_hartree:" << all_k_all_band_energy(e_orb_hartree) << std::endl;
+            // std::cout << "e_hartree:" << all_k_all_band_energy(e_orb_hartree) << std::endl;
             // ======test=======
         }
 

source/module_parameter/input_parameter.h

@@ -328,7 +328,7 @@ struct Input_para
     bool out_mat_dh = false;
     bool out_mat_xc = false; ///< output exchange-correlation matrix in
                              ///< KS-orbital representation.
-    bool out_eband_separate_term;   ///< output the band energy terms separately
+    bool out_eband_terms = false;   ///< output the band energy terms separately
     bool out_hr_npz = false; ///< output exchange-correlation matrix in
                              ///< KS-orbital representation.
     bool out_dm_npz = false;

tests/integrate/207_NO_KP_OXC/INPUT

@@ -26,7 +26,7 @@ mixing_type		broyden
 mixing_beta		0.7
 
 out_mat_xc  1
-out_eband_separate_term 1
+out_eband_terms 1
 ks_solver       scalapack_gvx
 
 dft_functional hse

tests/integrate/307_NO_GO_OXC/INPUT

@@ -23,7 +23,7 @@ smearing_method		gauss
 smearing_sigma			0.002
 
 out_mat_xc                  1
-out_eband_separate_term 1
+out_eband_terms 1
 
 #Parameters (5.Mixing)
 mixing_type		broyden

tests/integrate/tools/catch_properties.sh

@@ -240,7 +240,7 @@ if ! test -z "$has_xc"  && [  $has_xc == 1 ]; then
 			xccal=OUT.autotest/k-1-Vxc
 	fi
 	oeref=vxc_out.ref
-	oecal=OUT.autotest/vxc_out
+	oecal=OUT.autotest/vxc_out.dat
 	python3 ../tools/CompareFile.py $xcref $xccal 4
 	echo "CompareVXC_pass $?" >>$1
 	python3 ../tools/CompareFile.py $oeref $oecal 5
@@ -249,19 +249,19 @@ fi
 
 if ! test -z "$has_eband_separate"  && [  $has_eband_separate == 1 ]; then
 	ekref=kinetic_out.ref
-	ekcal=OUT.autotest/kinetic_out
+	ekcal=OUT.autotest/kinetic_out.dat
 	python3 ../tools/CompareFile.py $ekref $ekcal 4
 	echo "CompareOrbKinetic_pass $?" >>$1
 	vlref=vpp_local_out.ref
-	vlcal=OUT.autotest/vpp_local_out
+	vlcal=OUT.autotest/vpp_local_out.dat
 	python3 ../tools/CompareFile.py $vlref $vlcal 4
 	echo "CompareOrbVL_pass $?" >>$1
 	vnlref=vpp_nonlocal_out.ref
-	vnlcal=OUT.autotest/vpp_nonlocal_out
+	vnlcal=OUT.autotest/vpp_nonlocal_out.dat
 	python3 ../tools/CompareFile.py $vnlref $vnlcal 4
 	echo "CompareOrbVNL_pass $?" >>$1
 	vhref=vhartree_out.ref
-	vhcal=OUT.autotest/vhartree_out
+	vhcal=OUT.autotest/vhartree_out.dat
 	python3 ../tools/CompareFile.py $vhref $vhcal 4
 	echo "CompareOrbVHartree_pass $?" >>$1
 fi