Change 'istate.info' to 'eig.txt', add explanations for the parameter "out_band" (open files eigs1.txt and eigs2.txt). In the 'after_all_runners" subroutine in SDFT, use after_all_runners from ESolver_KS (#6257)

* add notes for the modified output file names, specify the names in the 3.10-LTS version

* update the CHG file names in input-main.md and change the output file names of charge density

* add explanations for taus1.cube, etc.

* change the file names for 203_PW_OK example

* update read in charge density codes and tests

* fix example 050_PW_CHG_mismatch

* update the file names of charge densities

* update CHG files in support directories

* fix file names in rho_io_test.cpp

* update 203_PW_OK

* update result.ref in 23_NO_KP_OK

* delete redundant print_eigenvalues in elecstate_print.cpp, change the file name istate.info to eig.txt

* update information about writing eigenvalues, enable SDFT to write out eigenvalues if applicable

* output input and output documents

* update the reading wave functions according to eig.txt instead of the old istate.info

* update write_istate_info.cpp

* fix write_istate_info test

* update the test read_wf2rho_pw_test.cpp

* change the name of reference data eigs1.txt.ref

Author: mohanchen

docs/advanced/elec_properties/band.md

@@ -1,41 +1,40 @@
 # Extracting Band Structure
 
-ABACUS can calculate the energy band structure, and the examples can be found in [examples/band](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/band).
-Similar to the [DOS case](https://abacus-rtd.readthedocs.io/en/latest/advanced/elec_properties/dos.html), we first, do a ground-state energy calculation ***with one additional keyword "[out_chg](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-chg)" in the INPUT file***:
+In ABACUS, in order to obtain the eigenvalues of Hamiltonian, or generally called band structure, examples can be found in [examples/band](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/band).
+Similar to the [DOS case](https://abacus-rtd.readthedocs.io/en/latest/advanced/elec_properties/dos.html), one first needs to perform a ground-state energy calculation ***with one additional keyword "[out_chg](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-chg)" in the INPUT file***:
 
 ```
-out_chg             1
+out_chg 1
 ```
 
-This will produce the converged charge density, which is contained in the file SPIN1_CHG.cube.
-Then, use the same `STRU` file, pseudopotential file and atomic orbital file (and the local density matrix file onsite.dm if DFT+U is used) to do a non-self-consistent calculation. In this example, the potential is constructed from the ground-state charge density from the proceeding calculation. Now the INPUT file is like:
+With this input parameter, the converged charge density will be output in the files such as `chgs1.cube`, `chgs2.cube`, etc.
+Then, one can use the same `STRU` file, pseudopotential files and atomic orbital files (and the local density matrix file onsite.dm if DFT+U is used) to do a non-self-consistent (NSCF) calculation. In this example, the potential is constructed from the ground-state charge density from the proceeding calculation. Now the INPUT file is like:
 
 ```
 INPUT_PARAMETERS
 #Parameters (General)
-ntype 1
-nbands 8
-calculation nscf
-basis_type lcao
-read_file_dir   ./
+nbands        8
+calculation   nscf
+basis_type    lcao
+read_file_dir ./
 
 #Parameters (Accuracy)
-ecutwfc 60
-scf_nmax 50
-scf_thr 1.0e-9
-pw_diag_thr 1.0e-7
+ecutwfc       60
+scf_nmax      50
+scf_thr       1.0e-9
+pw_diag_thr   1.0e-7
 
 #Parameters (File)
-init_chg file
-out_band 1
+init_chg      file
+out_band      1
 out_proj_band 1
 
 #Parameters (Smearing)
 smearing_method gaussian
-smearing_sigma 0.02
+smearing_sigma  0.02
 ```
 
-Here the the relevant k-point file KPT looks like,
+Here is a relevant k-point file KPT (in LINE mode):
 
 ```
 K_POINTS # keyword for start
@@ -49,16 +48,16 @@ Line # line-mode
 0.0 0.0 0.0 1 # G
 ```
 
-This means we are using:
+This means we are using the following k-points:
 
-- 6 number of k points, here means 6 k points:
+- 6 k points, here means 6 k points:
   (0.5, 0.0, 0.5) (0.0, 0.0, 0.0) (0.5, 0.5, 0.5) (0.5, 0.25, 0.75) (0.375, 0.375, 0.75) (0.0, 0.0,
   0.0)
 - 20/1 number of k points along the segment line, which is constructed by two adjacent k
   points.
 
-Run the program, and you will see a file named BANDS_1.dat in the output directory. Plot it
-to get energy band structure.
+Next, run ABACUS and you will see a file named `eigs1.txt` in the output directory. 
+Plot it and you will obtain the energy band structure!
 
 If "out_proj_band" set 1, it will also produce the projected band structure in a file called PBAND_1 in xml format.
 
@@ -77,8 +76,8 @@ The rest of the files arranged in sections, each section with a header such as b
 
 ```
 <orbital
- index="                                       1"
- atom_index="                                       1"
+ index="                                   1"
+ atom_index="                              1"
  species="Si"
  l="                                       0"
  m="                                       0"

docs/advanced/input_files/input-main.md

@@ -609,7 +609,7 @@ These variables are used to control general system parameters.
 
   - atomic: the density is starting from the summation of the atomic density of single atoms.
   - file: the density will be read in from a binary file `charge-density.dat` first. If it does not exist, the charge density will be read in from cube files. Besides, when you do `nspin=1` calculation, you only need the density file chgs1.cube. However, if you do `nspin=2` calculation, you also need the density file chgs2.cube. The density file should be output with these names if you set out_chg = 1 in INPUT file.
-  - wfc: the density will be calculated by wavefunctions and occupations. Wavefunctions are read in from binary files `wf*.dat` (see [out_wfc_pw](#out_wfc_pw)) while occupations are read in from file `istate.info`.
+  - wfc: the density will be calculated by wavefunctions and occupations. Wavefunctions are read in from binary files `wf*.dat` (see [out_wfc_pw](#out_wfc_pw)) while occupations are read in from file `eig.txt`.
   - auto: Abacus first attempts to read the density from a file; if not found, it defaults to using atomic density.
 - **Default**: atomic
 
@@ -1721,7 +1721,10 @@ These variables are used to control the output of properties.
 ### out_band
 
 - **Type**: Boolean \[Integer\](optional)
-- **Description**: Whether to output the band structure (in eV), optionally output precision can be set by a second parameter, default is 8. For more information, refer to the [band.md](../elec_properties/band.md)
+- **Description**: Whether to output the eigenvalues of Hamiltonian matrix (in eV), optionally output precision can be set by a second parameter, default is 8. The output file names are:
+    - nspin = 1 or 4: `eigs1.txt`;
+    - nspin = 2: `eigs1.txt` and `eigs2.txt`;
+    - For more information, refer to the [band.md](../elec_properties/band.md)
 - **Default**: False
 
 ### out_proj_band

docs/quick_start/output.md

@@ -24,20 +24,10 @@ For a complete list of input parameters, please consult this [instruction](../ad
 
 This file contains the information of all generated k-points, as well as the list of k-points actually used for calculations after considering symmetry.
 
-## *istate.info*
+## *eig.txt*
 
-This file includes the energy levels computed for all k-points. From left to right, the columns represent: energy level index, eigenenergy, and occupancy number.
-
-Below is an example `istate.info`:
-
-```
-BAND               Energy(ev)               Occupation                Kpoint = 1                        (0 0 0)
-      1                 -5.33892                  0.03125
-      2                  6.68535                0.0312006
-      3                  6.68535                0.0312006
-      4                  6.68535                0.0312006
-      5                  9.41058                        0
-```
+This file includes the energy levels and occupations computed for all k-points. 
+Note: In 3.10-LTS version, the file is named 'istate.info'
 
 ## *STRU.cif*
 

source/module_cell/klist.cpp

@@ -178,12 +178,6 @@ void K_Vectors::renew(const int& kpoint_number)
     isk.resize(kpoint_number);
     ngk.resize(kpoint_number);
 
-    /*ModuleBase::Memory::record("KV::kvec_c",sizeof(double) * kpoint_number*3);
-    ModuleBase::Memory::record("KV::kvec_d",sizeof(double) * kpoint_number*3);
-    ModuleBase::Memory::record("KV::wk",sizeof(double) * kpoint_number*3);
-    ModuleBase::Memory::record("KV::isk",sizeof(int) * kpoint_number*3);
-    ModuleBase::Memory::record("KV::ngk",sizeof(int) * kpoint_number*3);*/
-
     return;
 }
 

source/module_cell/parallel_kpoints.cpp

@@ -48,17 +48,12 @@ void Parallel_Kpoints::get_whichpool(const int& nkstot)
 {
     this->whichpool.resize(nkstot, 0);
 
-    // std::cout << " calculate : whichpool" << std::endl;
-    // std::cout << " nkstot is " << nkstot << std::endl;
-
-
     for (int i = 0; i < this->kpar; i++)
     {
         for (int ik = 0; ik < this->nks_pool[i]; ik++)
         {
             const int k_now = ik + startk_pool[i];
             this->whichpool[k_now] = i;
-            // ofs_running << "\n whichpool[" << k_now <<"] = " << whichpool[k_now];
         }
     }
 
@@ -72,19 +67,13 @@ void Parallel_Kpoints::get_nks_pool(const int& nkstot)
     const int nks_ave = nkstot / this->kpar;
     const int remain = nkstot % this->kpar;
 
-    // ofs_running << "\n nkstot = " << nkstot;
-    // ofs_running << "\n this->kpar = " << this->kpar;
-    // ofs_running << "\n nks_ave = " << nks_ave;
-
     for (int i = 0; i < this->kpar; i++)
-
     {
         this->nks_pool[i] = nks_ave;
         if (i < remain)
         {
             nks_pool[i]++;
         }
-        // ofs_running << "\n nks_pool[i] = " << nks_pool[i];
     }
     return;
 }
@@ -93,14 +82,10 @@ void Parallel_Kpoints::get_startk_pool(const int& nkstot)
 {
     startk_pool.resize(this->kpar, 0);
 
-    // const int remain = nkstot%this->kpar;
-
     startk_pool[0] = 0;
     for (int i = 1; i < this->kpar; i++)
-
     {
         startk_pool[i] = startk_pool[i - 1] + nks_pool[i - 1];
-        // ofs_running << "\n startk_pool[i] = " << startk_pool[i];
     }
     return;
 }
@@ -120,7 +105,6 @@ void Parallel_Kpoints::set_startpro_pool()
         {
             startpro_pool[i]++;
         }
-        // ofs_running << "\n startpro_pool[i] = " << startpro_pool[i];
     }
     return;
 }
@@ -138,8 +122,6 @@ void Parallel_Kpoints::gatherkvec(const std::vector<ModuleBase::Vector3<double>>
         {
             vec_global[i + startk_pool[this->my_pool]] = vec_local[i];
         }
-        // vec_global[i + startk_pool[MY_POOL]] = vec_local[i] / double(NPROC_IN_POOL);
-
     }
 
     MPI_Allreduce(MPI_IN_PLACE, &vec_global[0], 3 * this->nkstot_np, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
@@ -152,7 +134,6 @@ void Parallel_Kpoints::pool_collection(double& value, const double* wk, const in
 #ifdef __MPI
 
     const int ik_now = ik - this->startk_pool[this->my_pool];
-    // ofs_running << "\n\n ik=" << ik << " ik_now=" << ik_now;
 
     const int pool = this->whichpool[ik];
 
@@ -167,8 +148,6 @@ void Parallel_Kpoints::pool_collection(double& value, const double* wk, const in
             }
             else
             {
-
-                // ofs_running << " receive data.";
                 MPI_Status ierror;
                 MPI_Recv(&value, 1, MPI_DOUBLE, this->startpro_pool[pool], ik, MPI_COMM_WORLD, &ierror);
 
@@ -178,18 +157,12 @@ void Parallel_Kpoints::pool_collection(double& value, const double* wk, const in
         {
             if (this->my_pool == pool)
             {
-
-                // ofs_running << " send data.";
-
                 MPI_Send(&wk[ik_now], 1, MPI_DOUBLE, 0, ik, MPI_COMM_WORLD);
             }
         }
     }
     else
     {
-
-        // ofs_running << "\n do nothing.";
-
     }
 
     MPI_Barrier(MPI_COMM_WORLD);
@@ -238,13 +211,10 @@ void Parallel_Kpoints::pool_collection_aux(T* value, const V& w, const int& dim,
     T* p = &w.ptr[begin];
     // temprary restrict kpar=1 for NSPIN=2 case for generating_orbitals
     int pool = 0;
-    if (this->nspin != 2) {
-        pool = this->whichpool[ik];
-}
-
-
-    // ofs_running << "\n ik=" << ik;
-
+	if (this->nspin != 2) 
+	{
+		pool = this->whichpool[ik];
+	}
 
     if (this->rank_in_pool == 0)
     {
@@ -261,7 +231,6 @@ void Parallel_Kpoints::pool_collection_aux(T* value, const V& w, const int& dim,
             }
             else
             {
-                // ofs_running << " receive data.";
                 MPI_Status ierror;
                 MPI_Recv(value, dim, MPI_DOUBLE, this->startpro_pool[pool], ik * 2 + 0, MPI_COMM_WORLD, &ierror);
             }
@@ -270,14 +239,12 @@ void Parallel_Kpoints::pool_collection_aux(T* value, const V& w, const int& dim,
         {
             if (this->my_pool == pool)
             {
-                // ofs_running << " send data.";
                 MPI_Send(p, dim, MPI_DOUBLE, 0, ik * 2 + 0, MPI_COMM_WORLD);
             }
         }
     }
     else
     {
-        // ofs_running << "\n do nothing.";
     }
     MPI_Barrier(MPI_COMM_WORLD);
 
@@ -292,4 +259,4 @@ void Parallel_Kpoints::pool_collection_aux(T* value, const V& w, const int& dim,
     }
     // data transfer ends.
 #endif
-}
+}