default and force set symmetry=0 with efield (#4209)

deepmodeling · May 23, 2024 · 01aeefe · 01aeefe
1 parent 425feeb
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diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -461,6 +461,7 @@ These variables are used to control general system parameters.
   - 0:
     - if *[calculation](#calculation)==md/nscf/get_pchg/get_wf/get_S* or *[gamma_only](#gamma_only)==True*;
     - If (*[dft_fuctional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*). Currently *symmetry==1* is not supported in EXX (exact exchange) calculation.
+    - If *[efield_flag](#efield_flag)==1*
   - 1: else
 
 ### symmetry_prec

diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp
@@ -3381,6 +3381,11 @@ void Input::Default_2(void) // jiyy add 2019-08-04
             }
         }
     }
+
+    if (efield_flag)
+    {
+        symmetry = "0";
+    }
 }
 #ifdef __MPI
 void Input::Bcast()

diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp
@@ -507,6 +507,10 @@ void Input_Conv::Convert(void)
     elecstate::Efield::efield_pos_dec = INPUT.efield_pos_dec;
     elecstate::Efield::efield_amp = INPUT.efield_amp;
 
+    // efield does not support symmetry=1
+    if (INPUT.efield_flag && INPUT.symmetry == "1")
+        ModuleSymmetry::Symmetry::symm_flag = 0;
+
     //----------------------------------------------------------
     // Yu Liu add 2022-09-13
     //----------------------------------------------------------