Refactor: modify decimal digit of wfc to 8

deepmodeling · Jan 6, 2025 · 4c01765 · 4c01765
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diff --git a/examples/hefei-namd/README b/examples/hefei-namd/README
@@ -1,3 +1,3 @@
 Example case for Hefei-NAMD. 
  If cal_syns = 1 , the maximum displacement of all atoms in one step dmax(bohr) need to be set  for calculating asynchronous overlap matrix.
- Find overlap matrix file in OUT.autotest/data-0-S and wavefunction file in OUT.autotest/LOWF_GAMMA_S1.dat .
+ Find overlap matrix file in OUT.autotest/data-0-S and wavefunction file in OUT.autotest/WFC_NAO_GAMMA1.dat .
diff --git a/examples/wfc/README b/examples/wfc/README
@@ -11,8 +11,8 @@ The wave function is output in a file called 'WAVEFUNC1.txt'
 
 For LCAO basis:
 	- set 'out_wfc_lcao' to '1'
-Several `LOWF_K_#.dat` files will be output in multi-k calculation and 
-`LOWF_GAMMA_S1.dat` in gamma-only calculation.
+Several `WFC_NAO_K#.txt` files will be output in multi-k calculation and 
+`WFC_NAO_GAMMA1.txt` in gamma-only calculation.
 
 
 For the wave functions in Real Space:

diff --git a/source/module_io/write_wfc_nao.cpp b/source/module_io/write_wfc_nao.cpp
@@ -173,8 +173,8 @@ void wfc_nao_write2file_complex(const std::string &name, const std::complex<doub
             {
                 ModuleBase::WARNING("ModuleIO::write_wfc_nao","Can't write local orbital wave functions.");
             }
-            ofs << std::setprecision(25);
-		    ofs << ik+1 << " (index of k points)" << std::endl;
+            ofs << std::setprecision(8);
+            ofs << ik+1 << " (index of k points)" << std::endl;
 		    ofs << kvec_c.x << " " << kvec_c.y << " " << kvec_c.z << std::endl;
             ofs << nbands << " (number of bands)" << std::endl;
             ofs << nlocal << " (number of orbitals)";