Update the file names controlled by the out_pot command (#6240)

* fix a bug, when out_chg becomes 2, the read in function fails

* update out_dm and out_dm1 parameters and documents

* update io_dmk unittests

* update autotests for out_dm and out_dm1

* update reference data

* update 04_NO_KP_GTH

* update out_pot command

* update ref pot

Author: mohanchen

docs/advanced/input_files/input-main.md

@@ -1626,16 +1626,15 @@ These variables are used to control the output of properties.
 - **Type**: Integer
 - **Description**:
   - 1: Output the **total local potential** (i.e., local pseudopotential + Hartree potential + XC potential + external electric field (if exists) + dipole correction potential (if exists) + ...) on real space grids (in Ry) into files in the folder `OUT.${suffix}`. The files are named as:
-    - nspin = 1: SPIN1_POT.cube;
-    - nspin = 2: SPIN1_POT.cube, and SPIN2_POT.cube;
-    - nspin = 4: SPIN1_POT.cube, SPIN2_POT.cube, SPIN3_POT.cube, and SPIN4_POT.cube.
-  - 2: Output the **electrostatic potential** on real space grids into `OUT.${suffix}/ElecStaticPot.cube`. The Python script named `tools/average_pot/aveElecStatPot.py` can be used to calculate the average electrostatic potential along the z-axis and outputs it into ElecStaticPot_AVE.
-
+    - nspin = 1: `pots1.cube`;
+    - nspin = 2: `pots1.cube` and `pots2.cube`;
+    - nspin = 4: `pots1.cube`, `pots2.cube`, `pots3.cube`, and `pots4.cube` 
+  - 2: Output the **electrostatic potential** on real space grids into `OUT.${suffix}/pot_es.cube`. The Python script named `tools/average_pot/aveElecStatPot.py` can be used to calculate the average electrostatic potential along the z-axis and outputs it into ElecStaticPot_AVE.
     Please note that the total local potential refers to the local component of the self-consistent potential, excluding the non-local pseudopotential. The distinction between the local potential and the electrostatic potential is as follows: local potential = electrostatic potential + XC potential.
   - 3: Apart from 1, also output the **total local potential** of the initial charge density. The files are named as:
-    - nspin = 1: SPIN1_POT_INI.cube;
-    - nspin = 2: SPIN1_POT_INI.cube, and SPIN2_POT_INI.cube;
-    - nspin = 4: SPIN1_POT_INI.cube, SPIN2_POT_INI.cube, SPIN3_POT_INI.cube, and SPIN4_POT_INI.cube.
+    - nspin = 1: `pots1_ini.cube`; 
+    - nspin = 2: `pots1_ini.cube` and `pots2_ini.cube`; 
+    - nspin = 4: `pots1_ini.cube`, `pots2_ini.cube`, `pots3_ini.cube`, and `pots4_ini.cube`
 
   In molecular dynamics calculations, the output frequency is controlled by [out_interval](#out_interval).
 - **Default**: 0
@@ -1657,7 +1656,7 @@ These variables are used to control the output of properties.
 
 - **Type**: Boolean
 - **Availability**: Numerical atomic orbital basis (multi-k points)
-- **Description**: Whether to output the density matrix with Bravias lattice vector R, labelled as DM(R), into files in the folder `OUT.${suffix}`. The files are named as `dmr{s}{spin index}{g}{geometry index}{_nao} + {".csr"}`. Here, 's' refers to spin, where s1 means spin up channel while s2 means spin down channel, and the sparse matrix format 'csr' is mentioned in [out_mat_hs2](#out_mat_hs2). Finally, if [out_app_flag](#out_app_flag) is set to false, the file name contains the optinal 'g' index for each ionic step that may have different geometries, and if [out_app_flag](#out_app_flag) is set to true, the density matrix with respect to Bravias lattice vector R accumulates during ionic steps:
+- **Description**: Whether to output the density matrix with Bravias lattice vector R index into files in the folder `OUT.${suffix}`. The files are named as `dmr{s}{spin index}{g}{geometry index}{_nao} + {".csr"}`. Here, 's' refers to spin, where s1 means spin up channel while s2 means spin down channel, and the sparse matrix format 'csr' is mentioned in [out_mat_hs2](#out_mat_hs2). Finally, if [out_app_flag](#out_app_flag) is set to false, the file name contains the optinal 'g' index for each ionic step that may have different geometries, and if [out_app_flag](#out_app_flag) is set to true, the density matrix with respect to Bravias lattice vector R accumulates during ionic steps:
   - nspin = 1: `dmrs1_nao.csr`;
   - nspin = 2: `dmrs1_nao.csr` and `dmrs2_nao.csr` for the two spin channels.
 - **Default**: False

source/module_esolver/esolver_fp.cpp

@@ -196,7 +196,7 @@ void ESolver_FP::after_scf(UnitCell& ucell, const int istep, const bool conv_eso
         {
             for (int is = 0; is < PARAM.inp.nspin; is++)
             {
-                std::string fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_POT.cube";
+                std::string fn =PARAM.globalv.global_out_dir + "/pots" + std::to_string(is + 1) + ".cube";
 
                 ModuleIO::write_vdata_palgrid(Pgrid,
                                               this->pelec->pot->get_effective_v(is),
@@ -212,7 +212,7 @@ void ESolver_FP::after_scf(UnitCell& ucell, const int istep, const bool conv_eso
         }
         else if (PARAM.inp.out_pot == 2)
         {
-            std::string fn =PARAM.globalv.global_out_dir + "/ElecStaticPot.cube";
+            std::string fn =PARAM.globalv.global_out_dir + "/pot_es.cube";
             ModuleIO::write_elecstat_pot(
 #ifdef __MPI
                 this->pw_big->bz,
@@ -359,7 +359,7 @@ void ESolver_FP::before_scf(UnitCell& ucell, const int istep)
         for (int is = 0; is < PARAM.inp.nspin; is++)
         {
             std::stringstream ss;
-            ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_POT_INI.cube";
+            ss << PARAM.globalv.global_out_dir << "pots" << is + 1 << "_ini.cube";
             ModuleIO::write_vdata_palgrid(this->Pgrid,
                                           this->pelec->pot->get_effective_v(is),
                                           is,

tests/01_PW/087_PW_OP/refSPIN1_POT.cube renamed to tests/01_PW/087_PW_OP/pots1.cube.ref

@@ -7,7 +7,7 @@ nbands			6
 symmetry		1
 pseudo_dir	../../PP_ORB
 orbital_dir	../../PP_ORB
-out_pot			1
+out_pot			3
 
 #Parameters (2.Iteration)
 ecutwfc			5