Re-implement DFT-D3 against the s-dftd3 reference (#7830)

* Re-implement DFT-D3 against the s-dftd3 reference

* Update input keywords description

* Fix Makefile objects

Only make it able to compile, not ensuring it compile correctly

Author: Growl1234

docs/advanced/input_files/input-main.md

@@ -3988,7 +3988,7 @@
   - d4: Grimme's DFT-D4 dispersion correction method using the external DFT-D4 library
   - none: no vdW correction
 
-  > Note: ABACUS supports automatic setting of DFT-D3 parameters for common functionals. To benefit from this feature, please specify the parameter dft_functional explicitly, otherwise the autoset procedure will crash. If not satisfied with the built-in parameters, any manual setting on vdw_s6, vdw_s8, vdw_a1 and vdw_a2 will overwrite the automatic values.
+  > Note: ABACUS automatically loads DFT-D3 parameters for supported functionals according to dft_functional setting. Individual user values overwrite the corresponding tabulated values. Setting all four of vdw_s6, vdw_s8, vdw_a1 and vdw_a2 defines a fully custom set and bypasses functional lookup.
 - **Default**: none
 
 ### vdw_d4_xc
@@ -4014,25 +4014,25 @@
 
 - **Type**: String
 - **Availability**: *[`vdw_method`](#vdw_method) in [d2, d3_0, 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). If not set, will use values of PBE functional. For DFT-D3, recommended values with different DFT functionals can be found on the here. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value.
+- **Description**: Scale factor s6, which 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 by default. For DFT-D3, ABACUS will search in built-in dataset based on the dft_functional setting by default; user set value will overwrite the searched value.
 
 ### vdw_s8
 
 - **Type**: String
 - **Availability**: *[`vdw_method`](#vdw_method) in [d3_0, 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. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value.
+- **Description**: Scale factor s8 for D3(0) and D3(BJ). By default, ABACUS will search in built-in dataset based on the dft_functional setting. User set value will overwrite the searched value.
 
 ### vdw_a1
 
 - **Type**: String
 - **Availability**: *[`vdw_method`](#vdw_method) in [d3_0, 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. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value.
+- **Description**: Damping parameter rs6 for D3(0), or a1 for D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value.
 
 ### vdw_a2
 
 - **Type**: String
 - **Availability**: *[`vdw_method`](#vdw_method) in [d3_0, 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. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value.
+- **Description**: Damping parameter rs8 for D3(0), or a2 for D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value.
 
 ### vdw_d
 
@@ -4095,7 +4095,7 @@
 - **Type**: String
 - **Description**: Determines the method used for specifying the cutoff radius in periodic systems when applying Van der Waals correction. Available options are:
   - radius: The supercell is selected within a sphere centered at the origin with a radius defined by vdw_cutoff_radius.
-  - period: The extent of the supercell is explicitly specified using the vdw_cutoff_period keyword.
+  - period: The extent of the D2 supercell is explicitly specified using the vdw_cutoff_period keyword. DFT-D3 and DFT-D4 require radius.
 - **Default**: radius
 
 ### vdw_cutoff_radius
@@ -4117,7 +4117,7 @@
 ### vdw_cutoff_width2
 
 - **Type**: Real
-- **Availability**: *[`vdw_method`](#vdw_method)==d4*
+- **Availability**: *[`vdw_method`](#vdw_method) in [d3_0, d3_bj, d4]*
 - **Description**: Width of the smooth switching region for the two-body pairwise dispersion real-space cutoff.
   A value of zero disables smoothing for the two-body contribution.
 - **Default**: 0.05
@@ -4126,10 +4126,10 @@
 ### vdw_cutoff_width3
 
 - **Type**: Real
-- **Availability**: *[`vdw_method`](#vdw_method)==d4*
+- **Availability**: *[`vdw_method`](#vdw_method) in [d3_0, d3_bj, d4]*
 - **Description**: Width of the smooth switching region for the three-body Axilrod-Teller-Muto (ATM) dispersion real-space cutoff.
   A value of zero disables smoothing for the three-body contribution.
-- **Default**: 0.05
+- **Default**: 0.0
 - **Unit**: Bohr
 
 ### vdw_cutoff_period

docs/parameters.yaml

@@ -4263,7 +4263,7 @@ parameters:
       * d4: Grimme's DFT-D4 dispersion correction method using the external DFT-D4 library
       * none: no vdW correction
 
-      [NOTE] ABACUS supports automatic setting of DFT-D3 parameters for common functionals. To benefit from this feature, please specify the parameter dft_functional explicitly, otherwise the autoset procedure will crash. If not satisfied with the built-in parameters, any manual setting on vdw_s6, vdw_s8, vdw_a1 and vdw_a2 will overwrite the automatic values.
+      [NOTE] ABACUS automatically loads DFT-D3 parameters for supported functionals according to dft_functional setting. Individual user values overwrite the corresponding tabulated values. Setting all four of vdw_s6, vdw_s8, vdw_a1 and vdw_a2 defines a fully custom set and bypasses functional lookup.
     default_value: none
     unit: ""
     availability: ""
@@ -4291,31 +4291,31 @@ parameters:
     category: vdW correction
     type: String
     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. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value.
+      Scale factor s6, which 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 by default. For DFT-D3, ABACUS will search in built-in dataset based on the dft_functional setting by default; user set value will overwrite the searched value.
     default_value: ""
     unit: ""
     availability: "vdw_method in [d2, d3_0, d3_bj]"
   - name: vdw_s8
     category: vdW correction
     type: String
     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. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value.
+      Scale factor s8 for D3(0) and D3(BJ). By default, ABACUS will search in built-in dataset based on the dft_functional setting. User set value will overwrite the searched value.
     default_value: ""
     unit: ""
     availability: "vdw_method in [d3_0, d3_bj]"
   - name: vdw_a1
     category: vdW correction
     type: String
     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. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value.
+      Damping parameter rs6 for D3(0), or a1 for D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value.
     default_value: ""
     unit: ""
     availability: "vdw_method in [d3_0, d3_bj]"
   - name: vdw_a2
     category: vdW correction
     type: String
     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. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value.
+      Damping parameter rs8 for D3(0), or a2 for D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value.
     default_value: ""
     unit: ""
     availability: "vdw_method in [d3_0, d3_bj]"
@@ -4387,7 +4387,7 @@ parameters:
     description: |
       Determines the method used for specifying the cutoff radius in periodic systems when applying Van der Waals correction. Available options are:
       * radius: The supercell is selected within a sphere centered at the origin with a radius defined by vdw_cutoff_radius.
-      * period: The extent of the supercell is explicitly specified using the vdw_cutoff_period keyword.
+      * period: The extent of the D2 supercell is explicitly specified using the vdw_cutoff_period keyword. DFT-D3 and DFT-D4 require radius.
     default_value: radius
     unit: ""
     availability: ""
@@ -4417,16 +4417,16 @@ parameters:
       A value of zero disables smoothing for the two-body contribution.
     default_value: "0.05"
     unit: Bohr
-    availability: vdw_method==d4
+    availability: "vdw_method in [d3_0, d3_bj, d4]"
   - name: vdw_cutoff_width3
     category: vdW correction
     type: Real
     description: |
       Width of the smooth switching region for the three-body Axilrod-Teller-Muto (ATM) dispersion real-space cutoff.
       A value of zero disables smoothing for the three-body contribution.
-    default_value: "0.05"
+    default_value: "0.0"
     unit: Bohr
-    availability: vdw_method==d4
+    availability: "vdw_method in [d3_0, d3_bj, d4]"
   - name: vdw_cutoff_period
     category: vdW correction
     type: Integer Integer Integer

source/Makefile.Objects

@@ -909,9 +909,9 @@ OBJS_VDW=vdw.o\
     vdwd3_parameters.o\
     vdwd2.o\
     vdwd3.o\
-    vdwd3_parameters_tab.o\
-    vdwd3_autoset_xcname.o\
-    vdwd3_auto_xcpar.o
+    vdwd3_data.o\
+    vdwd3_evaluator.o\
+    vdw_xcname.o
 
 OBJS_DFTU=dftu_nao.o\
       dftu_nao_fs_k.o\

source/source_hamilt/module_vdw/CMakeLists.txt

@@ -1,11 +1,11 @@
 set(vdw_sources
+    vdw_xcname.cpp
     vdwd2_parameters.cpp
-    vdwd3_parameters_tab.cpp
-    vdwd3_parameters.cpp
     vdwd2.cpp
+    vdwd3_data.cpp
+    vdwd3_parameters.cpp
+    vdwd3_evaluator.cpp
     vdwd3.cpp
-    vdwd3_autoset_xcname.cpp
-    vdwd3_auto_xcpar.cpp
     vdw.cpp
 )