Merge branch 'develop' of github.com:deepmodeling/abacus-develop into…

… develop

.github/ISSUE_TEMPLATE/bug-report.yml

@@ -0,0 +1,54 @@
+name: Bug Report
+description: Create a report for problems with ABACUS
+labels: Bug
+assignees: 
+  - dyzheng
+body: 
+- type: textarea
+  attributes:
+    label: Describe the bug
+    description: |
+      A clear and concise description of what the bug is. The bug may results in:  
+      - abnormal interruption of the program,
+      - systematic or randomized numerical error, or
+      - relatively low efficiency.
+  validations:
+    required: true
+
+- type: textarea
+  attributes:
+    label: Expected behavior
+    description: |
+      A clear and concise description of what you expected to happen.
+
+- type: textarea
+  attributes:
+    label: To Reproduce
+    description: |
+      Steps to reproduce the behavior:
+      1. [e.g. clone the source code from ...]
+      2. [e.g. configure CMake with options ...]
+      3. [e.g. build ABACUS with ...]
+      4. [e.g. run ABACUS with ...]
+      
+      It is recommended to attach your calculation case here for the developers to reproduce the bug.
+
+- type: textarea
+  attributes:
+    label: Environment
+    description: |
+      - OS: [e.g. Ubuntu 20.04]
+      - Compiler: [e.g. gcc 5.1.0]
+      - Dependencies: [e.g. Intel MKL, OpenBLAS]
+
+- type: textarea
+  attributes:
+    label: Additional Context
+    description: |
+      Add any other context about the problem here.
+- type: markdown
+  attributes:
+    value: >
+      Thanks for contributing 🎉!
+
+

.github/ISSUE_TEMPLATE/feature-request.yml

@@ -0,0 +1,33 @@
+name: Feature Request
+description: Suggest something more for ABACUS to do
+labels: Feature
+assignees: 
+  - mohanchen
+
+body:
+- type: textarea
+  attributes:
+    label: Background
+    description: |
+      A clear and concise description of why this new feature is important.
+  validations:
+    required: true
+
+- type: textarea
+  attributes:
+    label: Describe the solution you'd like
+    description: |
+      A clear and concise description of what you want to happen.
+  validations:
+    required: true
+
+- type: textarea
+  attributes:
+    label: Additional Context
+    description: |
+      Add any other context or screenshots about the feature request here.
+
+- type: markdown
+  attributes:
+    value: >
+      Thanks for contributing 🎉!

.github/ISSUE_TEMPLATE/help-wanted.yml

@@ -0,0 +1,18 @@
+name: Help Wanted
+description: For general questions or assistance.
+labels: Help wanted
+assignees: 
+  - caic99
+
+body:
+- type: textarea
+  attributes:
+    label: Details
+    description: |
+      Want to use ABACUS for certain system? Facing problems when installing ABACUS? Don't know how to choose a good parameter? Feel free to reach us, and we'll do our best to help!
+  validations:
+    required: true
+- type: markdown
+  attributes:
+    value: >
+      Thanks for contributing 🎉!

.github/ISSUE_TEMPLATE/software-enhancements.yml

@@ -0,0 +1,27 @@
+name: Software Enhancements
+description: Suggest an idea to make ABACUS more robust and organized
+labels: Refactor
+assignees: 
+  - caic99
+
+body:
+- type: textarea
+  attributes:
+    label: Describe Current Status and Possible Solution
+    description: |
+      A clear and concise description of why this enhancement is important. 
+      Describing the current situation of ABACUS is preferred.
+      If you have some ideas about how to achieve it, please feel free to comment.
+  validations:
+    required: true
+
+- type: textarea
+  attributes:
+    label: Additional Context
+    description: |
+      Add any other context or screenshots about the enhancement here.
+
+- type: markdown
+  attributes:
+    value: >
+      Thanks for contributing 🎉!

.github/workflows/static.yaml

@@ -1,7 +1,7 @@
 name: Static Analysis
 
 on:
-  pull_request:
+  pull_request_target:
 
 jobs:
   clang-tidy:

source/input.cpp

@@ -2300,8 +2300,7 @@ void Input::Check(void)
         if (!this->relax_nmax)
             this->relax_nmax = 50;
     }
-
-    else if (calculation == "nscf")
+    else if (calculation == "nscf" || calculation == "get_S")
     {
         GlobalV::CALCULATION = "nscf";
         this->relax_nmax = 1;

source/module_esolver/esolver_ks_lcao.cpp

@@ -44,52 +44,56 @@ namespace ModuleESolver
     {
         ESolver_KS::Init(inp,ucell);
 
-
-#ifdef __MPI 
-        if (GlobalV::CALCULATION == "nscf")
+        // if we are only calculating S, then there is no need
+        // to prepare for potentials and so on
+        if(GlobalV::CALCULATION!="calc_S")
         {
-            switch (GlobalC::exx_global.info.hybrid_type)
+#ifdef __MPI 
+            if (GlobalV::CALCULATION == "nscf")
             {
-            case Exx_Global::Hybrid_Type::HF:
-            case Exx_Global::Hybrid_Type::PBE0:
-            case Exx_Global::Hybrid_Type::SCAN0:
-            case Exx_Global::Hybrid_Type::HSE:
-                XC_Functional::set_xc_type(ucell.atoms[0].xc_func);
-                break;
+                switch (GlobalC::exx_global.info.hybrid_type)
+                {
+                case Exx_Global::Hybrid_Type::HF:
+                case Exx_Global::Hybrid_Type::PBE0:
+                case Exx_Global::Hybrid_Type::SCAN0:
+                case Exx_Global::Hybrid_Type::HSE:
+                    XC_Functional::set_xc_type(ucell.atoms[0].xc_func);
+                    break;
+                }
             }
-        }
 #endif
 
 #ifdef __DEEPKS
-        //wenfei 2021-12-19
-        //if we are performing DeePKS calculations, we need to load a model
-        if (GlobalV::deepks_scf)
-        {
-            // load the DeePKS model from deep neural network
-            GlobalC::ld.load_model(INPUT.deepks_model);
-        }
+            //wenfei 2021-12-19
+            //if we are performing DeePKS calculations, we need to load a model
+            if (GlobalV::deepks_scf)
+            {
+                // load the DeePKS model from deep neural network
+                GlobalC::ld.load_model(INPUT.deepks_model);
+            }
 #endif
 
-        // Initialize the local wave functions.
-        // npwx, eigenvalues, and weights
-        // npwx may change according to cell change
-        // this function belongs to cell LOOP
-        GlobalC::wf.allocate_ekb_wg(GlobalC::kv.nks);
+            // Initialize the local wave functions.
+            // npwx, eigenvalues, and weights
+            // npwx may change according to cell change
+            // this function belongs to cell LOOP
+            GlobalC::wf.allocate_ekb_wg(GlobalC::kv.nks);
 
-        // Initialize the FFT.
-        // this function belongs to cell LOOP
+            // Initialize the FFT.
+            // this function belongs to cell LOOP
 
-        // output is GlobalC::ppcell.vloc 3D local pseudopotentials
-        // without structure factors
-        // this function belongs to cell LOOP
-        GlobalC::ppcell.init_vloc(GlobalC::ppcell.vloc, GlobalC::rhopw);
+            // output is GlobalC::ppcell.vloc 3D local pseudopotentials
+            // without structure factors
+            // this function belongs to cell LOOP
+            GlobalC::ppcell.init_vloc(GlobalC::ppcell.vloc, GlobalC::rhopw);
 
-        // Initialize the sum of all local potentials.
-        // if ion_step==0, read in/initialize the potentials
-        // this function belongs to ions LOOP
-        int ion_step = 0;
-        GlobalC::pot.init_pot(ion_step, GlobalC::sf.strucFac);
-        ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT POTENTIAL");      
+            // Initialize the sum of all local potentials.
+            // if ion_step==0, read in/initialize the potentials
+            // this function belongs to ions LOOP
+            int ion_step = 0;
+            GlobalC::pot.init_pot(ion_step, GlobalC::sf.strucFac);
+            ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT POTENTIAL");      
+        } // end ifnot calc_S
 
         //------------------init Basis_lcao----------------------
         // Init Basis should be put outside of Ensolver.
@@ -98,6 +102,15 @@ namespace ModuleESolver
         this->Init_Basis_lcao(this->orb_con, inp, ucell);
         //------------------init Basis_lcao----------------------
 
+        if(GlobalV::CALCULATION=="get_S")
+        {
+            //pass Hamilt-pointer to Operator
+            this->UHM.genH.LM = this->UHM.LM = &this->LM;
+            //pass basis-pointer to EState and Psi
+            this->LOC.ParaV = this->LOWF.ParaV = this->LM.ParaV;
+            return;
+        }
+
         //------------------init Hamilt_lcao----------------------
         // * allocate H and S matrices according to computational resources
         // * set the 'trace' between local H/S and global H/S

source/module_esolver/esolver_ks_lcao.h

@@ -24,6 +24,7 @@ namespace ModuleESolver
         void cal_Stress(ModuleBase::matrix& stress) override;
         void postprocess() override;
         void nscf() override;
+        void get_S();
 
     protected:
         virtual void beforescf(const int istep) override;