add parameters used in rdmft in input_parameters.h and so on

Author: JGHan7

docs/advanced/input_files/input-main.md

@@ -428,6 +428,9 @@
     - [abs\_broadening](#abs_broadening)
     - [ri\_hartree\_benchmark](#ri_hartree_benchmark)
     - [aims_nbasis](#aims_nbasis)
+  - [Reduced Density Matrix Functional Theory](#Reduced-Density-Matrix-Functional-Theory)
+    - [ab\_initio\_type](#ab_initio_type)
+    - [rdmft\_power\_alpha](#rdmft_power_alpha)
 
 [back to top](#full-list-of-input-keywords)
 ## System variables
@@ -3999,4 +4002,20 @@ The output files are `OUT.${suffix}/Excitation_Energy.dat` and `OUT.${suffix}/Ex
 - **Description**: Atomic basis set size for each atom type (with the same order as in `STRU`) in FHI-aims.
 - **Default**: {} (empty list, where ABACUS use its own basis set size)
 
+## Reduced Density Matrix Functional Theory
+
+ab-initio methods and the xc-functional parameters used in RDMFT.
+
+### ab_initio_type
+
+- **Type**: String
+- **Description**: Determine the ab-initio method, ksdft or rdmft (reduced density matrix funcional theory)
+- **Default**: ksdft
+
+### rdmft_power_alpha
+
+- **Type**: Real
+- **Description**: The alpha parameter of power-functional(or other exx-type/hybrid functionals) which used in RDMFT, g(occ_number) = occ_number^alpha
+- **Default**: 0.656
+
 [back to top](#full-list-of-input-keywords)

source/module_io/read_input_item_other.cpp

@@ -493,5 +493,37 @@ void ReadInput::item_others()
         sync_intvec(input.aims_nbasis, para.input.aims_nbasis.size(), 0);
         this->add_item(item);
     }
+
+    // RDMFT, added by jghan, 2024-10-16
+    {
+        Input_Item item("ab_initio_type");
+        item.annotation = "rdmft (reduced density matrix funcional theory) or ksdft, default is ksdft";
+        read_sync_string(input.ab_initio_type);
+        this->add_item(item);
+    }
+    {
+        Input_Item item("rdmft_power_alpha");
+        item.annotation = "the alpha parameter of power-functional, g(occ_number) = occ_number^alpha"
+                          "used in exx-type functionals such as muller and power";
+        read_sync_double(input.rdmft_power_alpha);
+        item.reset_value = [](const Input_Item& item, Parameter& para) {
+            if( para.input.dft_functional == "hf" )
+            {
+                para.input.rdmft_power_alpha = 1.0;
+            }
+            else if( para.input.dft_functional == "muller" )
+            {
+                para.input.rdmft_power_alpha = 0.5;
+            }
+        };
+        item.check_value = [](const Input_Item& item, const Parameter& para) {
+            if( (para.input.rdmft_power_alpha < 0) || (para.input.rdmft_power_alpha > 1) )
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "rdmft_power_alpha should be greater than 0.0 and less than 1.0");
+            }
+        };
+        this->add_item(item);
+    }
+
 }
 } // namespace ModuleIO

source/module_io/test/read_input_ptest.cpp

@@ -420,6 +420,8 @@ TEST_F(InputParaTest, ParaRead)
     EXPECT_EQ(param.inp.abs_wavelen_range.size(), 2);
     EXPECT_DOUBLE_EQ(param.inp.abs_wavelen_range[0], 0.0);
     EXPECT_DOUBLE_EQ(param.inp.abs_broadening, 0.01);
+    EXPECT_EQ(param.inp.ab_initio_type, "rdmft");
+    EXPECT_DOUBLE_EQ(param.inp.rdmft_power_alpha, 0.656);
 }
 
 TEST_F(InputParaTest, Check)

source/module_parameter/input_parameter.h

@@ -587,7 +587,7 @@ struct Input_para
     // ==============   #Parameters (21.RDMFT) =====================
     // RDMFT    jghan added on 2024-07-06
     std::string ab_initio_type = "ksdft";       // "rdmft", reduced density matrix funcional theory
-    double rdmft_power_alpha = 1.0;             // the alpha parameter of power-functional, g(occ_number) = occ_number^alpha
+    double rdmft_power_alpha = 0.656;             // the alpha parameter of power-functional, g(occ_number) = occ_number^alpha
     // double rdmft_wp22_omega;                 // the omega parameter of wp22-functional = exx_hse_omega
 
 };