Feature: build-in DFTD3 parameters

docs/advanced/input_files/input-main.md

@@ -243,8 +243,8 @@
     - [exx\_opt\_orb\_ecut](#exx_opt_orb_ecut)
     - [exx\_opt\_orb\_tolerence](#exx_opt_orb_tolerence)
     - [exx\_real\_number](#exx_real_number)
-    - [exx\_symmetry\_realspace](#exx_symmetry_realspace)
     - [rpa\_ccp\_rmesh\_times](#rpa_ccp_rmesh_times)
+    - [exx\_symmetry\_realspace](#exx_symmetry_realspace)
     - [out\_ri\_cv](#out_ri_cv)
   - [Molecular dynamics](#molecular-dynamics)
     - [md\_type](#md_type)
@@ -273,6 +273,9 @@
     - [lj\_epsilon](#lj_epsilon)
     - [lj\_sigma](#lj_sigma)
     - [pot\_file](#pot_file)
+    - [dp\_rescaling](#dp_rescaling)
+    - [dp\_fparam](#dp_fparam)
+    - [dp\_aparam](#dp_aparam)
     - [msst\_direction](#msst_direction)
     - [msst\_vel](#msst_vel)
     - [msst\_vis](#msst_vis)
@@ -422,11 +425,12 @@
     - [nocc](#nocc)
     - [nvirt](#nvirt)
     - [lr\_nstates](#lr_nstates)
+    - [lr\_unrestricted](#lr_unrestricted)
     - [abs\_wavelen\_range](#abs_wavelen_range)
     - [out\_wfc\_lr](#out_wfc_lr)
     - [abs\_broadening](#abs_broadening)
     - [ri\_hartree\_benchmark](#ri_hartree_benchmark)
-    - [aims_nbasis](#aims_nbasis)
+    - [aims\_nbasis](#aims_nbasis)
 
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 ## System variables
@@ -2908,46 +2912,36 @@ These variables are used to control vdW-corrected related parameters.
 - **Type**: String
 - **Description**: Specifies the method used for Van der Waals (VdW) correction. Available options are:
   - `d2`: [Grimme's D2](https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20495) dispersion correction method
-  - `d3_0`: [Grimme's DFT-D3(0)](https://aip.scitation.org/doi/10.1063/1.3382344) dispersion correction method
-  - `d3_bj`: [Grimme's DFTD3(BJ)](https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.21759) dispersion correction method
+  - `d3_0`: [Grimme's DFT-D3(0)](https://aip.scitation.org/doi/10.1063/1.3382344) dispersion correction method (zero-damping)
+  - `d3_bj`: [Grimme's DFTD3(BJ)](https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.21759) dispersion correction method (BJ-damping)
   - `none`: no vdW correction
 - **Default**: none
 
 ### vdw_s6
 
 - **Type**: Real
 - **Availability**: `vdw_method` is set to `d2`, `d3_0`, or `d3_bj`
-- **Description**: This scale factor is used to optimize the interaction energy deviations in van der Waals (vdW) corrected calculations. The recommended values of this parameter are dependent on the chosen vdW correction method and the DFT functional being used. For DFT-D2, the recommended values are 0.75 (PBE), 1.2 (BLYP), 1.05 (B-P86), 1.0 (TPSS), and 1.05 (B3LYP). For DFT-D3, recommended values with different DFT functionals can be found on the [here](https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
+- **Description**: This scale factor is used to optimize the interaction energy deviations in van der Waals (vdW) corrected calculations. The recommended values of this parameter are dependent on the chosen vdW correction method and the DFT functional being used. For DFT-D2, the recommended values are 0.75 (PBE), 1.2 (BLYP), 1.05 (B-P86), 1.0 (TPSS), and 1.05 (B3LYP). If not set, will use values of PBE functional. For DFT-D3, recommended values with different DFT functionals can be found on the [here](https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
 - **Default**:
   - 0.75: if `vdw_method` is set to `d2`
-  - 1.0: if `vdw_method` is set to `d3_0` or `d3_bj`
 
 ### vdw_s8
 
 - **Type**: Real
 - **Availability**: `vdw_method` is set to `d3_0` or `d3_bj`
-- **Description**: This scale factor is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
-- **Default**:
-  - 0.722: if `vdw_method` is set to `d3_0`
-  - 0.7875: if `vdw_method` is set to `d3_bj`
+- **Description**: This scale factor is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
 
 ### vdw_a1
 
 - **Type**: Real
 - **Availability**: `vdw_method` is set to `d3_0` or `d3_bj`
-- **Description**: This damping function parameter is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
-- **Default**:
-  - 1.217: if `vdw_method` is set to `d3_0`
-  - 0.4289: if `vdw_method` is set to `d3_bj`
+- **Description**: This damping function parameter is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
 
 ### vdw_a2
 
 - **Type**: Real
 - **Availability**: `vdw_method` is set to `d3_0` or `d3_bj`
-- **Description**: This damping function parameter is only relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
-- **Default**:
-  - 1.0: if `vdw_method` is set to `d3_0`
-  - 4.4407: if `vdw_method` is set to `d3_bj`
+- **Description**: This damping function parameter is only relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
 
 ### vdw_d
 

source/module_esolver/esolver_ks_pw.cpp

@@ -210,7 +210,7 @@ void ESolver_KS_PW<T, Device>::before_scf(const int istep)
     //----------------------------------------------------------
     // about vdw, jiyy add vdwd3 and linpz add vdwd2
     //----------------------------------------------------------
-    auto vdw_solver = vdw::make_vdw(GlobalC::ucell, PARAM.inp);
+    auto vdw_solver = vdw::make_vdw(GlobalC::ucell, PARAM.inp, &(GlobalV::ofs_running));
     if (vdw_solver != nullptr)
     {
         this->pelec->f_en.evdw = vdw_solver->get_energy();

source/module_esolver/lcao_before_scf.cpp

@@ -198,7 +198,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
     //----------------------------------------------------------
     // about vdw, jiyy add vdwd3 and linpz add vdwd2
     //----------------------------------------------------------
-    auto vdw_solver = vdw::make_vdw(GlobalC::ucell, PARAM.inp);
+    auto vdw_solver = vdw::make_vdw(GlobalC::ucell, PARAM.inp, &(GlobalV::ofs_running));
     if (vdw_solver != nullptr)
     {
         this->pelec->f_en.evdw = vdw_solver->get_energy();