Feature: exit with error when deepks/exx is not linked but deepks/hybrid is used (#1578)

* removed unused second_order from old relax module

* Feature: add warning when deepks/exx not installed
but is used in input

Co-authored-by: wenfei-li <[email protected]>

Author: wenfei-li

source/input_conv.cpp

@@ -549,6 +549,11 @@ void Input_Conv::Convert(void)
     }
     if (GlobalV::deepks_scf || GlobalV::deepks_out_labels)
         GlobalV::deepks_setorb = 1;
+#else
+    if(INPUT.deepks_scf || INPUT.deepks_out_labels || INPUT.deepks_bandgap)
+    {
+        ModuleBase::WARNING_QUIT("Input_conv","please compile with DeePKS");
+    }
 #endif
     //-----------------------------------------------
     // sunml add for implicit solvation model

source/module_relax/relax_old/ions_move_basic.cpp

@@ -279,49 +279,6 @@ double Ions_Move_Basic::dot_func(const double* a, const double* b, const int &di
 }
 
 
-//----------------------------------------------------------------------------
-// second order interpolation scheme, 
-//----------------------------------------------------------------------------
-void Ions_Move_Basic::second_order(
-	const double &e0, // energy of previous step
-	const double &e1, // energy at this step
-	const double *g0, // gradient at first step
-	const double *x, // movement 
-	const int &dim,
-	double &best_x,
-	double &best_e
-	)
-{
-	ModuleBase::TITLE("Ions_Move_Basic","second_order");
-
-	// (1) E = ax^2 + bx + c
-	// |x> is the movement,or the trust radius 
-	// so c=e0,
-	// and dE/dx = 2ax + b, so b=|g0>
-	// ax^2+<g0|x>+e0=e1
-	double bx = dot_func(g0, x, dim); 
-	double xx = dot_func(x, x, dim);
-
-	assert(xx!=0);
-	double b =  bx / sqrt(xx);
-
-	double a = ( (e1-e0) - bx ) / xx; 
-	assert(a!=0);
-
-	// (2) 2ax + b = 0; so best_x=-b/2a,
-	best_x = -0.5 * b / a; 
-	best_e = a*best_x*best_x+b*best_x+e0;
-	GlobalV::ofs_running << " The next E should be ( 2nd order interpolation)" 
-	<< best_e * ModuleBase::Ry_to_eV << " eV" << std::endl;
-
-	std::cout << " The next E should be ( 2nd order interpolation)" 
-	<< best_e * ModuleBase::Ry_to_eV << " eV" << std::endl;
-	
-	return;
-}
-
-
-
 
 
 

source/module_relax/relax_old/ions_move_basic.h

@@ -52,19 +52,6 @@ namespace Ions_Move_Basic
 
 	double dot_func(const double* a, const double* b, const int &dim);
 
-
-	//----------------------------------------------------------------------------
-	// second order interpolation scheme,
-	//----------------------------------------------------------------------------
-	void second_order(
-		const double &e0, // energy of previous step
-		const double &e1, // energy at this step
-		const double *f0, // force at first step
-		const double *x, // movement
-		const int &dim,
-		double &best_x,
-		double &best_e);
-
 	//----------------------------------------------------------------------------
 	// third order interpolation scheme,
 	//----------------------------------------------------------------------------

source/module_xc/xc_functional.cpp

@@ -169,6 +169,13 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
         ModuleBase::WARNING_QUIT("set_xc_type","mgga stress not implemented for polarized case yet");
     }
 
+#ifndef __EXX
+    if(func_type == 4 || func_type == 5)
+    {
+        ModuleBase::WARNING_QUIT("set_xc_type","compile with libri to use hybrid functional");
+    }
+#endif
+
 #ifndef USE_LIBXC
     if(xc_func == "SCAN" || xc_func == "HSE" || xc_func == "SCAN0")
     {