Doc: correct the filename of dm

Author: sunliang98

docs/advanced/elec_properties/density_matrix.md

@@ -7,8 +7,10 @@ out_dmk    1
 After finishing the calculation, the density matrix is written into `OUT.${suffix}/`.
 
 For current develop versions:
-- gamma-only (`gamma_only = 1`): `dm_nao.csr` (`nspin=1/4`) or `dms1_nao.csr` and `dms2_nao.csr` (`nspin=2`)
-- multi-k (`gamma_only = 0`): `dmk1_nao.csr`, `dmk2_nao.csr`, ... (`nspin=1/4`) or `dmk1s1_nao.csr`, `dmk1s2_nao.csr`, ... (`nspin=2`)
+- gamma-only (`gamma_only = 1`): `dmg1_nao.txt` (`nspin=1/4`) or `dms1g1_nao.txt` and `dms2g1_nao.txt` (`nspin=2`)
+- multi-k (`gamma_only = 0`): `dmk1g1_nao.txt`, `dmk2g1_nao.txt`, ... (`nspin=1/4`) or `dmk1s1g1_nao.txt`, `dmk1s2g1_nao.txt`, ... (`nspin=2`)
+
+Here `g{istep}` denotes the geometry/step index in the output filename.
 
 For 3.10-LTS, the corresponding keyword is `out_dm`, and file names follow the legacy style such as `SPIN1_DM` and `SPIN2_DM`.
 

docs/advanced/input_files/input-main.md

@@ -1802,13 +1802,15 @@
 
 - **Type**: Boolean \[Integer\](optional)
 - **Availability**: *Numerical atomic orbital basis*
-- **Description**: Whether to output the density matrix for each k-point 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}. For current develop versions, out_dmk writes *_nao.txt files and includes a g{istep} index in the file name:
   - For gamma only case:
-   - nspin = 1 and 4: dm_nao.csr;
-   - nspin = 2: dms1_nao.csr and dms2_nao.csr for the two spin channels.
+   - nspin = 1 and 4: dmg1_nao.txt;
+   - nspin = 2: dms1g1_nao.txt and dms2g1_nao.txt for the two spin channels.
   - For multi-k points case:
-   - nspin = 1 and 4: dmk1_nao.csr, dmk2_nao.csr, ...;
-   - nspin = 2: dmk1s1_nao.csr... and dmk1s2_nao.csr... for the two spin channels.
+   - nspin = 1 and 4: dmk1g1_nao.txt, dmk2g1_nao.txt, ...;
+   - nspin = 2: dmk1s1g1_nao.txt... and dmk1s2g1_nao.txt... for the two spin channels.
+
+  Here, g{istep} denotes the geometry/step index in the output file name.
 
   > Note: Version difference (develop vs 3.10-LTS):
   >

docs/parameters.yaml

@@ -2856,13 +2856,14 @@ parameters:
     category: Output information
     type: "Boolean \\[Integer\\](optional)"
     description: |
-      Whether to output the density matrix for each k-point into files in the folder OUT.${suffix}. The files are named as:
+      Whether to output the density matrix for each k-point into files in the folder OUT.${suffix}. For current develop versions, out_dmk writes *_nao.txt files and includes a g{istep} index in the file name:
       * For gamma only case:
-       * nspin = 1 and 4: dm_nao.csr;
-       * nspin = 2: dms1_nao.csr and dms2_nao.csr for the two spin channels.
+       * nspin = 1 and 4: dmg1_nao.txt;
+       * nspin = 2: dms1g1_nao.txt and dms2g1_nao.txt for the two spin channels.
       * For multi-k points case:
-       * nspin = 1 and 4: dmk1_nao.csr, dmk2_nao.csr, ...;
-       * nspin = 2: dmk1s1_nao.csr... and dmk1s2_nao.csr... for the two spin channels.
+       * nspin = 1 and 4: dmk1g1_nao.txt, dmk2g1_nao.txt, ...;
+       * nspin = 2: dmk1s1g1_nao.txt... and dmk1s2g1_nao.txt... for the two spin channels.
+      Here, g{istep} denotes the geometry/step index in the output file name.
 
       [NOTE] Version difference (develop vs 3.10-LTS):
       * In develop, out_dmk supports both gamma-only and multi-k-point density-matrix output.