add parameter out_mat_xc2 and update tests

maki49 · maki49 · commit 18e923cbb5d2 · 2025-03-26T18:02:51.000+08:00
diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -153,6 +153,7 @@
     - [out\_mat\_t](#out_mat_t)
     - [out\_mat\_dh](#out_mat_dh)
     - [out\_mat\_xc](#out_mat_xc)
+    - [out\_mat\_xc2](#out_mat_xc2)
     - [out\_eband\_terms](#out_eband_terms)
     - [out\_hr\_npz/out\_dm\_npz](#out_hr_npzout_dm_npz)
     - [dm\_to\_rho](#dm_to_rho)
@@ -1799,6 +1800,13 @@ These variables are used to control the output of properties.
 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_mat_xc2
+
+- **Type**: Boolean
+- **Availability**: Numerical atomic orbital (NAO) basis
+- **Description**: Whether to print the exchange-correlation matrices in **numerical orbital representation** (unit: Ry): $\braket{\phi_i|V_\text{xc}^\text{(semi-)local}+V_\text{exx}+V_\text{DFTU}|\phi_j}(\mathbf{R})$ in CSR format (the same format as [out_mat_hs2](../elec_properties/hs_matrix.md#out_mat_hs2)) in the directory `OUT.${suffix}`. (Note that currently DeePKS term is not included. ) The files are named `Vxc_R_spin$s`.
+- **Default**: False
+
 ### out_eband_terms
 
 - **Type**: Boolean
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -489,30 +489,32 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
     if (PARAM.inp.out_mat_xc)
     {
         ModuleIO::write_Vxc<TK, TR>(PARAM.inp.nspin,
-                                    PARAM.globalv.nlocal,
-                                    GlobalV::DRANK,
-                                    &this->pv,
-                                    *this->psi,
-                                    ucell,
-                                    this->sf,
-                                    this->solvent,
-                                    *this->pw_rho,
-                                    *this->pw_rhod,
-                                    this->locpp.vloc,
-                                    this->chr,
-                                    this->GG,
-                                    this->GK,
-                                    this->kv,
-                                    orb_.cutoffs(),
-                                    this->pelec->wg,
-                                    this->gd
+            PARAM.globalv.nlocal,
+            GlobalV::DRANK,
+            &this->pv,
+            *this->psi,
+            ucell,
+            this->sf,
+            this->solvent,
+            *this->pw_rho,
+            *this->pw_rhod,
+            this->locpp.vloc,
+            this->chr,
+            this->GG,
+            this->GK,
+            this->kv,
+            orb_.cutoffs(),
+            this->pelec->wg,
+            this->gd
 #ifdef __EXX
-                                    ,
-                                    this->exx_lri_double ? &this->exx_lri_double->Hexxs : nullptr,
-                                    this->exx_lri_complex ? &this->exx_lri_complex->Hexxs : nullptr
+            ,
+            this->exx_lri_double ? &this->exx_lri_double->Hexxs : nullptr,
+            this->exx_lri_complex ? &this->exx_lri_complex->Hexxs : nullptr
 #endif
         );
-
+    }
+    if (PARAM.inp.out_mat_xc2)
+    {
         ModuleIO::write_Vxc_R<TK, TR>(PARAM.inp.nspin,
             &this->pv,
             ucell,
diff --git a/source/module_io/read_input_item_output.cpp b/source/module_io/read_input_item_output.cpp
@@ -298,6 +298,12 @@ void ReadInput::item_output()
         read_sync_bool(input.out_mat_xc);
         this->add_item(item);
     }
+    {
+        Input_Item item("out_mat_xc2");
+        item.annotation = "output exchange-correlation matrix in NAO representation";
+        read_sync_bool(input.out_mat_xc2);
+        this->add_item(item);
+    }
     {
         Input_Item item("out_eband_terms");
         item.annotation = "output the band energy terms separately";
diff --git a/source/module_io/test/read_input_ptest.cpp b/source/module_io/test/read_input_ptest.cpp
@@ -208,6 +208,7 @@ TEST_F(InputParaTest, ParaRead)
     EXPECT_EQ(param.inp.out_mat_hs[1], 8);
     EXPECT_EQ(param.inp.out_mat_hs2, 0);
     EXPECT_FALSE(param.inp.out_mat_xc);
+    EXPECT_FALSE(param.inp.out_mat_xc2);
     EXPECT_FALSE(param.inp.out_eband_terms);
     EXPECT_EQ(param.inp.out_interval, 1);
     EXPECT_EQ(param.inp.out_app_flag, 0);
diff --git a/source/module_parameter/input_parameter.h b/source/module_parameter/input_parameter.h
@@ -376,6 +376,7 @@ struct Input_para
     bool out_mat_dh = false;
     bool out_mat_xc = false;      ///< output exchange-correlation matrix in
                                   ///< KS-orbital representation.
+    bool out_mat_xc2 = false;   ///< output exchange-correlation matrix Vxc(R) in NAO representation.
     bool out_eband_terms = false; ///< output the band energy terms separately
     bool out_hr_npz = false;      ///< output exchange-correlation matrix in
                                   ///< KS-orbital representation.
diff --git a/tests/integrate/307_NO_GO_OXC/INPUT b/tests/integrate/307_NO_GO_OXC/INPUT
@@ -23,6 +23,7 @@ smearing_method		gauss
 smearing_sigma			0.002
 
 out_mat_xc                  1
+out_mat_xc2                 1
 out_eband_terms 1
 
 #Parameters (5.Mixing)
diff --git a/tests/integrate/307_NO_GO_OXC/Vxc_R_spin0.ref b/tests/integrate/307_NO_GO_OXC/Vxc_R_spin0.ref
@@ -0,0 +1,7 @@
+STEP: 0
+Matrix Dimension of Vxc_R_spin0(R): 26
+Matrix number of Vxc_R_spin0(R): 1
+0 0 0 132
+ -6.99425500e-01 1.54630627e-01 -2.02590600e-02 -9.98372482e-02 1.54630627e-01 -3.63859528e-01 -9.98178110e-02 -1.36032667e-01 -6.10221093e-01 -2.05221537e-01 4.84073458e-03 3.86425460e-02 -6.54685745e-02 1.71711614e-02 -6.10221093e-01 -2.05221537e-01 4.84073458e-03 3.86425460e-02 -6.54685745e-02 1.71711614e-02 -6.10221093e-01 -2.05221537e-01 4.84073458e-03 3.86425460e-02 -6.54685745e-02 1.71711614e-02 -2.05221537e-01 -4.39113944e-01 -1.04968231e-03 -6.55024474e-02 2.36444413e-02 -6.86923692e-02 -2.05221537e-01 -4.39113944e-01 -1.04968231e-03 -6.55024474e-02 2.36444413e-02 -6.86923692e-02 -2.05221537e-01 -4.39113944e-01 -1.04968231e-03 -6.55024474e-02 2.36444413e-02 -6.86923692e-02 -6.98160574e-01 -4.48366310e-03 4.84073458e-03 -1.04968231e-03 -6.99822165e-01 -1.71459508e-02 6.86343042e-02 -3.03794506e-04 4.84073458e-03 -1.04968231e-03 -6.99822165e-01 -1.71459508e-02 6.86343042e-02 -3.03794506e-04 -6.98160574e-01 -4.48366310e-03 4.84073458e-03 -1.04968231e-03 -6.99822165e-01 -1.71459508e-02 6.86343042e-02 -3.03794506e-04 -2.02590600e-02 -9.98178110e-02 -6.99426855e-01 1.54629055e-01 -9.98372482e-02 -1.36032667e-01 1.54629055e-01 -3.63863991e-01 3.86425460e-02 -6.55024474e-02 -1.71459508e-02 -6.10223512e-01 -2.05219163e-01 -4.84033739e-03 3.86425460e-02 -6.55024474e-02 -1.71459508e-02 -6.10223512e-01 -2.05219163e-01 -4.84033739e-03 3.86425460e-02 -6.55024474e-02 -1.71459508e-02 -6.10223512e-01 -2.05219163e-01 -4.84033739e-03 -6.54685745e-02 2.36444413e-02 6.86343042e-02 -2.05219163e-01 -4.39128101e-01 1.04971294e-03 -6.54685745e-02 2.36444413e-02 6.86343042e-02 -2.05219163e-01 -4.39128101e-01 1.04971294e-03 -6.54685745e-02 2.36444413e-02 6.86343042e-02 -2.05219163e-01 -4.39128101e-01 1.04971294e-03 -4.48366310e-03 -6.98168157e-01 1.71711614e-02 -6.86923692e-02 -3.03794506e-04 -4.84033739e-03 1.04971294e-03 -6.99823286e-01 1.71711614e-02 -6.86923692e-02 -3.03794506e-04 -4.84033739e-03 1.04971294e-03 -6.99823286e-01 -4.48366310e-03 -6.98168157e-01 1.71711614e-02 -6.86923692e-02 -3.03794506e-04 -4.84033739e-03 1.04971294e-03 -6.99823286e-01
+ 0 1 13 14 0 1 13 14 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 8 21 4 7 9 17 20 22 3 6 10 16 19 23 11 24 2 5 12 15 18 25 0 1 13 14 0 1 13 14 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 8 21 4 7 9 17 20 22 3 6 10 16 19 23 11 24 2 5 12 15 18 25
+ 0 4 8 14 20 26 32 38 44 46 52 58 60 66 70 74 80 86 92 98 104 110 112 118 124 126 132
diff --git a/tests/integrate/307_NO_GO_OXC/result.ref b/tests/integrate/307_NO_GO_OXC/result.ref
@@ -1,6 +1,7 @@
 etotref -204.1062806122546
 etotperatomref -102.0531403061
 CompareVXC_pass 0
+CompareVXC_R_pass 0
 CompareOrbXC_pass 0
 CompareOrbKinetic_pass 0
 CompareOrbVL_pass 0
diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh
@@ -42,6 +42,7 @@ has_cond=$(get_input_key_value "cal_cond" "INPUT")
 has_hs=$(get_input_key_value "out_mat_hs" "INPUT")
 has_hs2=$(get_input_key_value "out_mat_hs2" "INPUT")
 has_xc=$(get_input_key_value "out_mat_xc" "INPUT")
+has_xc2=$(get_input_key_value "out_mat_xc2" "INPUT")
 has_eband_separate=$(get_input_key_value "out_eband_terms" "INPUT")
 has_r=$(get_input_key_value "out_mat_r" "INPUT")
 deepks_out_labels=$(get_input_key_value "deepks_out_labels" "INPUT")
@@ -257,6 +258,13 @@ if ! test -z "$has_xc"  && [  $has_xc == 1 ]; then
     echo "CompareOrbXC_pass $?" >>$1
 fi
 
+if ! test -z "$has_xc2"  && [  $has_xc2 == 1 ]; then
+	xc2ref=Vxc_R_spin0.ref
+	xc2cal=OUT.autotest/Vxc_R_spin0.csr
+	python3 ../tools/CompareFile.py $xc2ref $xc2cal 8
+	echo "CompareVXC_R_pass $?" >>$1
+fi
+
 if ! test -z "$has_eband_separate"  && [  $has_eband_separate == 1 ]; then
 	ekref=kinetic_out.ref
 	ekcal=OUT.autotest/kinetic_out.dat

Original file line number	Diff line number	Diff line change
`@@ -298,6 +298,12 @@ void ReadInput::item_output()`
`298`	`298`	`read_sync_bool(input.out_mat_xc);`
`299`	`299`	`this->add_item(item);`
`300`	`300`	`}`
	`301`	`+ {`
	`302`	`+ Input_Item item("out_mat_xc2");`
	`303`	`+ item.annotation = "output exchange-correlation matrix in NAO representation";`
	`304`	`+ read_sync_bool(input.out_mat_xc2);`
	`305`	`+ this->add_item(item);`
	`306`	`+ }`
`301`	`307`	`{`
`302`	`308`	`Input_Item item("out_eband_terms");`
`303`	`309`	`item.annotation = "output the band energy terms separately";`