update out_dm and out_dm1 parameters and documents

Author: mohanchen

docs/advanced/input_files/input-main.md

@@ -1643,21 +1643,22 @@ These variables are used to control the output of properties.
 
 - **Type**: Boolean
 - **Availability**: Numerical atomic orbital basis
-- **Description**: Whether to output the density matrix of localized orbitals into files in the folder `OUT.${suffix}`. The files are named as:
+- **Description**: Whether to output the density matrix for each k-point into files in the folder `OUT.${suffix}`. The files are named as:
   - For gamma only case:
-    - nspin = 1: SPIN1_DM;
-    - nspin = 2: SPIN1_DM, and SPIN2_DM.
+    - nspin = 1: `dms1_nao.csr`;
+    - nspin = 2: `dms1_nao.csr` and `dms2_nao.csr` for the two spin channels. 
   - For multi-k points case:
-    - SPIN\*_K\*_DM, where \* stands for index of spin and kpoints;
+    - nspin = 1: `dms1k1_nao.csr`, `dms1k2_nao.csr`, ...;
+    - nspin = 2: `dms1k1_nao.csr`... and `dms2k1_nao.csr`... for the two spin channels. 
 - **Default**: False
 
 ### out_dm1
 
 - **Type**: Boolean
 - **Availability**: Numerical atomic orbital basis (multi-k points)
-- **Description**: Whether to output the density matrix of localized orbitals into files in the folder `OUT.${suffix}`. The density matrices are written in the format of sparse matrices, as mentioned in [out_mat_hs2](#out_mat_hs2). The files are named as:
-  - nspin = 1: data-DMR-sparse_SPIN0.csr;
-  - nspin = 2: data-DMR-sparse_SPIN0.csr, and data-DMR-sparse_SPIN1.csr.
+- **Description**: Whether to output the density matrix with Bravias lattice vector R, labelled as DM(R), into files in the folder `OUT.${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:
+  - nspin = 1: `dmrs1_nao.csr`;
+  - nspin = 2: `dmrs1_nao.csr` and `dmrs2_nao.csr` for the two spin channels.
 - **Default**: False
 
 ### out_wfc_pw

source/module_esolver/esolver_ks_lcao.cpp

@@ -26,7 +26,6 @@
 #include "module_io/to_wannier90_lcao.h"
 #include "module_io/to_wannier90_lcao_in_pw.h"
 #include "module_io/write_HS.h"
-#include "module_io/write_dmr.h"
 #include "module_io/write_elecstat_pot.h"
 #include "module_io/write_istate_info.h"
 #include "module_io/write_proj_band_lcao.h"

source/module_io/io_dmk.cpp

@@ -59,11 +59,13 @@ std::string ModuleIO::dmk_gen_fname(const bool gamma_only, const int ispin, cons
 {
     if (gamma_only)
     {
-        return "SPIN" + std::to_string(ispin + 1) + "_DM";
+        return std::string("dm") + "s" + std::to_string(ispin + 1) + "_nao.txt";
     }
     else
     {
-        return "SPIN" + std::to_string(ispin + 1) + "_K" + std::to_string(ik + 1) + "_DM";
+        // mohan update 2025-05-25, the index of 'ik' should be the correct 'ik' without spin
+        return std::string("dm") + "s" + std::to_string(ispin + 1) 
+               + "k" + std::to_string(ik + 1) + "_nao.txt";
     }
 }
 

source/module_io/write_dmr.cpp

@@ -16,20 +16,21 @@ std::string dmr_gen_fname(const int out_type, const int ispin, const bool append
     {
         if (!append && istep >= 0)
         {
-            fname = std::to_string(istep + 1) + "_data-DMR-sparse_SPIN" + std::to_string(ispin) + ".csr";
+            // spa stands for sparse
+            fname = "dmrs" + std::to_string(ispin+1) + "g" + std::to_string(istep + 1) + "_nao.csr";
         }
         else
         {
-            fname = "data-DMR-sparse_SPIN" + std::to_string(ispin) + ".csr";
+            fname = "dmrs" + std::to_string(ispin+1) + "_nao.csr";
         }
     }
     else if (out_type == 2)
     {
-        fname = "output_DM" + std::to_string(ispin) + ".npz";
+        fname = "dmrs" + std::to_string(ispin+1) + "_nao.npz";
     }
     else
     {
-        ModuleBase::WARNING("write_dmr", "the output type of DMR should be npz or csr.");
+        ModuleBase::WARNING("write_dmr", "the output type of density matrix DM(R) should be csr or npz.");
     }
     return fname;
 }
@@ -38,13 +39,13 @@ void write_dmr_csr(std::string& fname, hamilt::HContainer<double>* dm_serial, co
 {
     // write the head: ION step number, basis number and R loop number
     std::ofstream ofs(fname, std::ios::app);
-    ofs << "STEP: " << istep << std::endl;
+    ofs << "STEP: " << istep+1 << std::endl;
     ofs << "Matrix Dimension of DM(R): " << dm_serial->get_nbasis() << std::endl;
     ofs << "Matrix number of DM(R): " << dm_serial->size_R_loop() << std::endl;
 
     // write HR_serial to ofs
-    double sparse_threshold = 1e-10;
-    int precision = 8;
+    const double sparse_threshold = 1e-10;
+    const int precision = 8;
     hamilt::Output_HContainer<double> out_dm(dm_serial, ofs, sparse_threshold, precision);
     out_dm.write();
     ofs.close();

tests/03_NAO_multik/04_NO_KP_GTH/INPUT

@@ -0,0 +1,24 @@
+INPUT_PARAMETERS
+#Parameters	(General)
+suffix      	autotest
+calculation 	scf
+nspin           2
+
+#Parameters (Accuracy)
+ecutwfc			20
+scf_nmax		50
+scf_thr         1.0e-8
+
+basis_type		lcao
+
+cal_stress      1
+cal_force       1
+
+mixing_type     broyden
+mixing_beta     0.7
+mixing_gg0      1.5
+pseudo_dir	    ../../PP_ORB
+orbital_dir	    ../../PP_ORB
+
+out_dm1         1
+out_dm          1