remove deprecated INPUT exx parameters (#6317)

* change INPUT exx_ for linear combination of coulomb_param

* git revert a145293

* remove deprecated INPUT exx parameters

* update read_input_ptest.cpp, read_input_item_test.cpp, integrate_tests/INPUT

---------

Co-authored-by: linpz <[email protected]>

Author: linpeize

docs/advanced/input_files/input-main.md

@@ -263,26 +263,25 @@
     - [block\_up](#block_up)
     - [block\_height](#block_height)
   - [Exact Exchange (Common)](#exact-exchange-common)
-    - [exx\_hybrid\_alpha](#exx_hybrid_alpha)
-    - [exx\_hse\_omega](#exx_hse_omega)
+    - [exx\_fock\_alpha](#exx_fock_alpha)
+    - [exx\_erfc\_alpha](#exx_erfc_alpha)
+    - [exx\_erfc\_omega](#exx_erfc_omega)
     - [exx\_separate\_loop](#exx_separate_loop)
-  - [Exact Exchange (LCAO/LCAO in PW)](#exact-exchange-lcaolcao-in-pw)
     - [exx\_hybrid\_step](#exx_hybrid_step)
     - [exx\_mixing\_beta](#exx_mixing_beta)
-    - [exx\_lambda](#exx_lambda)
+  - [Exact Exchange (LCAO in PW)](#exact-exchange-lcao-in-pw)
+    - [exx\_erfc\_lambda](#exx_erfc_lambda)
+  - [Exact Exchange (LCAO)](#exact-exchange-lcao)
     - [exx\_pca\_threshold](#exx_pca_threshold)
     - [exx\_c\_threshold](#exx_c_threshold)
     - [exx\_v\_threshold](#exx_v_threshold)
     - [exx\_dm\_threshold](#exx_dm_threshold)
     - [exx\_c\_grad\_threshold](#exx_c_grad_threshold)
     - [exx\_v\_grad\_threshold](#exx_v_grad_threshold)
-    - [exx\_schwarz\_threshold](#exx_schwarz_threshold)
-    - [exx\_cauchy\_threshold](#exx_cauchy_threshold)
-    - [exx\_cauchy\_force\_threshold](#exx_cauchy_force_threshold)
-    - [exx\_cauchy\_stress\_threshold](#exx_cauchy_stress_threshold)
+    - [exx\_c\_grad\_r\_threshold](#exx_c_grad_r_threshold)
+    - [exx\_v\_grad\_r\_threshold](#exx_v_grad_r_threshold)
     - [exx\_ccp\_threshold](#exx_ccp_threshold)
     - [exx\_ccp\_rmesh\_times](#exx_ccp_rmesh_times)
-    - [exx\_distribute\_type](#exx_distribute_type)
     - [exx\_opt\_orb\_lmax](#exx_opt_orb_lmax)
     - [exx\_opt\_orb\_ecut](#exx_opt_orb_ecut)
     - [exx\_opt\_orb\_tolerence](#exx_opt_orb_tolerence)
@@ -2774,18 +2773,34 @@ The following parameters apply to *[basis_type](#basis_type)==lcao/lcao_in_pw/pw
 
 **Availablity**: *[dft_functional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*. 
 
-### exx_hybrid_alpha
+### exx_fock_alpha
 
-- **Type**: Real
-- **Description**: fraction of Fock exchange in hybrid functionals, so that $E_{X}=\alpha E_{X}+(1-\alpha)E_{X,\text{LDA/GGA}}$
+- **Type**: Real \[Real...\](optional)
+- **Description**: fraction of Fock exchange $\frac{1}{r}$ in hybrid functionals, so that $E_{X} = \alpha E_{X} + (1-\alpha)E_{X,\text{LDA/GGA}}$
 - **Default**:
   - 1: if *[dft_functional](#dft_functional)==hf*
-  - 0.25: else
+  - 0.25: if *[dft_functional](#dft_functional)==pbe0*
+  - 0.2: if *[dft_functional](#dft_functional)==b3lyp*
+  - 0.25: if *[dft_functional](#dft_functional)==scan0*
+  - 1: if *[dft_functional](#dft_functional)==muller*
+  - 1: if *[dft_functional](#dft_functional)==power*
+  - 1: if *[dft_functional](#dft_functional)==wp22*
+  - 0: else
 
-### exx_hse_omega
+### exx_erfc_alpha
 
-- **Type**: Real
-- **Description**: range-separation parameter in HSE functional, such that $1/r=\text{erfc}(\omega r)/r+\text{erf}(\omega r)/r$
+- **Type**: Real \[Real...\](optional)
+- **Description**: fraction of exchange $\frac{\text{erfc}(\omega r)}{r}$ in hybrid functionals, so that $E_{X} = \alpha E_{X}^{\text{SR}} + (1-\alpha)E_{X,\text{LDA/GGA}}^{\text{SR}} + E_{X,\text{LDA/GGA}}^{\text{LR}}$
+- **Default**:
+  - 0.25: if *[dft_functional](#dft_functional)==hse*
+  - 1: if *[dft_functional](#dft_functional)==cwp22*
+  - -1: if *[dft_functional](#dft_functional)==wp22*
+  - 0: else
+
+### exx_erfc_omega
+
+- **Type**: Real \[Real...\](optional)
+- **Description**: range-separation parameter in exchange, such that $\frac{1}{r}=\frac{\text{erfc}(\omega r)}{r}+\frac{\text{erf}(\omega r)}{r}$
 - **Default**: 0.11
 
 ### exx_separate_loop
@@ -2796,10 +2811,6 @@ The following parameters apply to *[basis_type](#basis_type)==lcao/lcao_in_pw/pw
   - True: A two-step method is employed, i.e. in the inner iterations, density matrix is updated, while in the outer iterations, $H_{exx}$ is calculated based on density matrix that converges in the inner iteration.
 - **Default**: True
 
-## Exact Exchange (LCAO/LCAO in PW)
-
-These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==lcao/lcao_in_pw*.
-
 ### exx_hybrid_step
 
 - **Type**: Integer
@@ -2814,72 +2825,68 @@ These variables are relevant when using hybrid functionals with *[basis_type](#b
 - **Description**: mixing_beta for densty matrix in each iteration of the outer-loop
 - **Default**: 1.0
 
-### exx_lambda
+## Exact Exchange (LCAO in PW)
 
-- **Type**: Real
+These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==lcao_in_pw*.
+
+### exx_fock_lambda
+
+- **Type**: Real \[Real...\](optional)
 - **Availability**: *[basis_type](#basis_type)==lcao_in_pw*
 - **Description**: It is used to compensate for divergence points at G=0 in the evaluation of Fock exchange using *lcao_in_pw* method.
 - **Default**: 0.3
 
+## Exact Exchange (LCAO)
+
+These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==lcao*.
+
 ### exx_pca_threshold
 
 - **Type**: Real
-- **Description**: To accelerate the evaluation of four-center integrals ($ik|jl$), the product of atomic orbitals are expanded in the basis of auxiliary basis functions (ABF): $\Phi_{i}\Phi_{j}\sim C^{k}_{ij}P_{k}$. The size of the ABF (i.e. number of $P_{k}$) is reduced using principal component analysis. When a large PCA threshold is used, the number of ABF will be reduced, hence the calculation becomes faster. However, this comes at the cost of computational accuracy. A relatively safe choice of the value is 1e-4.
+- **Description**: To accelerate the evaluation of four-center integrals ($ik|jl$), the product of atomic orbitals are expanded in the basis of auxiliary basis functions (ABF): $\Phi_{i}\Phi_{k}\sim \sum_{a} C^{a}_{ik}P_{a}$. The size of the ABF (i.e. number of $P_{a}$) is reduced using principal component analysis. When a large PCA threshold is used, the number of ABF will be reduced, hence the calculation becomes faster. However, this comes at the cost of computational accuracy. A relatively safe choice of the value is 1e-4.
 - **Default**: 1E-4
 
 ### exx_c_threshold
 
 - **Type**: Real
-- **Description**: See also the entry [exx_pca_threshold](#exx_pca_threshold). Smaller components (less than exx_c_threshold) of the $C^{k}_{ij}$ matrix are neglected to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 1e-4.
+- **Description**: See also the entry [exx_pca_threshold](#exx_pca_threshold). Smaller components (less than exx_c_threshold) of the $C^{a}_{ik}$ matrix are neglected to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 1e-4.
 - **Default**: 1E-4
 
 ### exx_v_threshold
 
 - **Type**: Real
-- **Description**: See also the entry [exx_pca_threshold](#exx_pca_threshold). With the approximation $\Phi_{i}\Phi_{j}\sim C^{k}_{ij}P_{k}$, the four-center integral in Fock exchange is expressed as $(ik|jl)=\Sigma_{a,b}C^{a}_{ij}V_{ab}C^{b}_{kl}$, where $V_{ab}=(P_{a}|P_{b})$ is a double-center integral. Smaller values of the V matrix can be truncated to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 0, i.e. no truncation.
+- **Description**: See also the entry [exx_pca_threshold](#exx_pca_threshold). With the approximation $\Phi_{i}\Phi_{k}\sim \sum_{a} C^{a}_{ik}P_{a}$, the four-center integral in Fock exchange is expressed as $(ik|jl)=\sum_{a,b}C^{a}_{ik}V_{ab}C^{b}_{jl}$, where $V_{ab}=(P_{a}|P_{b})$ is a double-center integral. Smaller values of the V matrix can be truncated to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 0, i.e. no truncation.
 - **Default**: 1E-1
 
 ### exx_dm_threshold
 
 - **Type**: Real
-- **Description**: The Fock exchange can be expressed as $\Sigma_{k,l}(ik|jl)D_{kl}$ where D is the density matrix. Smaller values of the density matrix can be truncated to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 1e-4.
+- **Description**: The Fock exchange can be expressed as $\sum_{k,l}(ik|jl)D_{kl}$ where D is the density matrix. Smaller values of the density matrix can be truncated to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 1e-4.
 - **Default**: 1E-4
 
 ### exx_c_grad_threshold
 
 - **Type**: Real
-- **Description**: See also the entry [exx_pca_threshold](#exx_pca_threshold). $\nabla C^{k}_{ij}$ is used in force and stress. Smaller components (less than exx_c_grad_threshold) of the $\nabla C^{k}_{ij}$ matrix are neglected to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 1e-4.
+- **Description**: See also the entry [exx_pca_threshold](#exx_pca_threshold). $\nabla C^{a}_{ik}$ is used in force. Smaller components (less than exx_c_grad_threshold) of the $\nabla C^{a}_{ik}$ matrix are neglected to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 1e-4.
 - **Default**: 1E-4
 
 ### exx_v_grad_threshold
 
 - **Type**: Real
-- **Description**: See also the entry [exx_pca_threshold](#exx_pca_threshold). With the approximation $\Phi_{i}\Phi_{j}\sim C^{k}_{ij}P_{k}$, the four-center integral in Fock exchange is expressed as $(ik|jl)=\Sigma_{a,b}C^{a}_{ij}V_{ab}C^{b}_{kl}$, where $V_{ab}=(P_{a}|P_{b})$ is a double-center integral. $\nabla V_{ab}$ is used in force and stress. Smaller values of the V matrix can be truncated to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 0, i.e. no truncation.
+- **Description**: See also the entry [exx_pca_threshold](#exx_pca_threshold). With the approximation $\Phi_{i}\Phi_{k}\sim C^{a}_{ik}P_{a}$, the four-center integral in Fock exchange is expressed as $(ik|jl)=\sum_{a,b}C^{a}_{ik}V_{ab}C^{b}_{jl}$, where $V_{ab}=(P_{a}|P_{b})$ is a double-center integral. $\nabla V_{ab}$ is used in force. Smaller values of the V matrix can be truncated to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 0, i.e. no truncation.
 - **Default**: 1E-1
 
-### exx_schwarz_threshold
-
-- **Type**: Real
-- **Description**: In practice the four-center integrals are sparse, and using Cauchy-Schwartz inequality, we can find an upper bound of each integral before carrying out explicit evaluations. Those that are smaller than exx_schwarz_threshold will be truncated. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 1e-5.  (Currently not used)
-- **Default**: 0
-
-### exx_cauchy_threshold
-
-- **Type**: Real
-- **Description**: In practice the Fock exchange matrix is sparse, and using Cauchy-Schwartz inequality, we can find an upper bound of each matrix element before carrying out explicit evaluations. Those that are smaller than exx_cauchy_threshold will be truncated. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 1e-7.
-- **Default**: 1E-7
-
-### exx_cauchy_force_threshold
+### exx_c_grad_r_threshold
 
 - **Type**: Real
-- **Description**: In practice the Fock exchange matrix in force is sparse, and using Cauchy-Schwartz inequality, we can find an upper bound of each matrix element before carrying out explicit evaluations. Those that are smaller than exx_cauchy_force_threshold will be truncated. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 1e-7.
-- **Default**: 1E-7
+- **Description**: See also the entry [exx_pca_threshold](#exx_pca_threshold). $\nabla C^{a}_{ik} * R_{ik}$ is used in stress. Smaller components (less than exx_c_grad_r_threshold) of the $\nabla C^{a}_{ik} * R_{ik}$ matrix are neglected to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 1e-4.
+- **Default**: 1E-4
 
-### exx_cauchy_stress_threshold
+### exx_v_grad_r_threshold
 
 - **Type**: Real
-- **Description**: In practice the Fock exchange matrix in stress is sparse, and using Cauchy-Schwartz inequality, we can find an upper bound of each matrix element before carrying out explicit evaluations. Those that are smaller than exx_cauchy_stress_threshold will be truncated. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 1e-7.
-- **Default**: 1E-7
+- **Description**: See also the entry [exx_pca_threshold](#exx_pca_threshold). With the approximation $\Phi_{i}\Phi_{k}\sim C^{a}_{ik}P_{a}$, the four-center integral in Fock exchange is expressed as $(ik|jl)=\sum_{a,b}C^{a}_{ik}V_{ab}C^{b}_{jl}$, where $V_{ab}=(P_{a}|P_{b})$ is a double-center integral. $\nabla V_{ab} *R_{ab}$ is used in force and stress. Smaller values of the V matrix can be truncated to accelerate calculation. The larger the threshold is, the faster the calculation and the lower the accuracy. A relatively safe choice of the value is 0, i.e. no truncation.
+- **Default**: 1E-1
 
 ### exx_ccp_threshold
 
@@ -2896,15 +2903,6 @@ These variables are relevant when using hybrid functionals with *[basis_type](#b
   - 1.5: if *[dft_functional](#dft_functional)==hse/cwp22*
   - 1: else
 
-### exx_distribute_type
-
-- **Type**: String
-- **Description**: When running in parallel, the evaluation of Fock exchange is done by distributing atom pairs on different processes, then gather the results. exx_distribute_type governs the mechanism of distribution. Available options are `htime`, `order`, `kmean1` and `kmeans2`.
-  - `order`: Atom pairs are simply distributed by their orders.
-  - `htime`: The balance in time is achieved on each processor, hence if the memory is sufficient, this is the recommended method.
-  - `kmeans1` ,   `kmeans2`: Two methods where the k-means clustering method is used to reduce memory requirement. They might be necessary for very large systems. (Currently not used)
-- **Default**: `htime`
-
 ### exx_opt_orb_lmax
 
 - **Type**: Integer

source/module_hamilt_general/module_xc/exx_info.h

@@ -15,10 +15,7 @@ struct Exx_Info
     {
         bool cal_exx = false;
 
-        std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Method, 
-            std::pair<bool, 
-                std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Type, 
-                    std::vector<std::map<std::string,std::string>>>>> coulomb_settings;
+        std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param;
 		// Fock:
 		//		"alpha":		"0"
 		//		"Rcut_type":	"limits" / "spencer"
@@ -55,10 +52,7 @@ struct Exx_Info
 
     struct Exx_Info_RI
     {
-        const std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Method, 
-            std::pair<bool, 
-                std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Type, 
-                    std::vector<std::map<std::string,std::string>>>>> &coulomb_settings;
+        const std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param;
 
         bool real_number = false;
 
@@ -67,20 +61,17 @@ struct Exx_Info
         double C_threshold = 0;
         double V_threshold = 0;
         double dm_threshold = 0;
-        double cauchy_threshold = 0;
         double C_grad_threshold = 0;
         double V_grad_threshold = 0;
         double C_grad_R_threshold = 0;
         double V_grad_R_threshold = 0;
-        double cauchy_force_threshold = 0;
-        double cauchy_stress_threshold = 0;
         double ccp_rmesh_times = 10;
         double kmesh_times = 4;
 
         int abfs_Lmax = 0; // tmp
 
         Exx_Info_RI(const Exx_Info::Exx_Info_Global& info_global)
-            : coulomb_settings(info_global.coulomb_settings)
+            : coulomb_param(info_global.coulomb_param)
         {
         }
     };

source/module_hamilt_general/module_xc/xc_functional_libxc.cpp

@@ -170,11 +170,11 @@ const std::vector<double> in_built_xc_func_ext_params(const int id)
 					GlobalC::exx_info.info_global.hse_omega};
 		// short-range of B88_X
 		case XC_GGA_X_ITYH:
-			return {PARAM.inp.exx_hse_omega};
+			return {GlobalC::exx_info.info_global.hse_omega};
 		// short-range of LYP_C
 		case XC_GGA_C_LYPR:
 			return {0.04918, 0.132, 0.2533, 0.349, 
-					0.35/2.29, 2.0/2.29, PARAM.inp.exx_hse_omega};
+					0.35/2.29, 2.0/2.29, GlobalC::exx_info.info_global.hse_omega};
 #endif
 		default:
 			return std::vector<double>{};