Merge pull request #124 from PeizeLin/develop

dyzheng · web-flow · commit a1b45d6c0b87 · 2022-04-14T00:21:11.000+08:00
1. fix bug for 'dft_functional = hse' in LOOP_elec::solver()
diff --git a/examples/hse-Si-example/INPUT b/examples/hse-Si-example/INPUT
@@ -12,7 +12,7 @@ gamma_only 				0
 smearing_method   				smearing_method
 mixing_type				pulay
 
-exx_hybrid_type			hse
+dft_functional			hse
 exx_separate_loop		0		
 exx_pca_threshold		1E-3
 exx_ccp_rmesh_times		10
diff --git a/source/module_xc/xc_functional.cpp b/source/module_xc/xc_functional.cpp
@@ -120,6 +120,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
     {
         func_id.push_back(XC_HYB_GGA_XC_HSE06);
         func_type = 4;
+        use_libxc = true;
     }
 #endif
     else
diff --git a/source/src_lcao/LOOP_elec.cpp b/source/src_lcao/LOOP_elec.cpp
@@ -227,7 +227,7 @@ void LOOP_elec::solver(const int& istep,
 			ELEC_scf es;
             es.scf(istep - 1, loc, lowf, *this->UHM);
 		#ifdef __MPI
-            if (GlobalC::exx_global.info.separate_loop, lowf.wfc_k_grid)
+            if (GlobalC::exx_global.info.separate_loop)
 			{
 				for( size_t hybrid_step=0; hybrid_step!=GlobalC::exx_global.info.hybrid_step; ++hybrid_step )
 				{

Original file line number	Diff line number	Diff line change
`@@ -120,6 +120,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)`
`120`	`120`	`{`
`121`	`121`	`func_id.push_back(XC_HYB_GGA_XC_HSE06);`
`122`	`122`	`func_type = 4;`
	`123`	`+ use_libxc = true;`
`123`	`124`	`}`
`124`	`125`	`#endif`
`125`	`126`	`else`
Original file line number	Diff line number	Diff line change
`@@ -227,7 +227,7 @@ void LOOP_elec::solver(const int& istep,`
`227`	`227`	`ELEC_scf es;`
`228`	`228`	`es.scf(istep - 1, loc, lowf, *this->UHM);`
`229`	`229`	`#ifdef __MPI`
`230`		`- if (GlobalC::exx_global.info.separate_loop, lowf.wfc_k_grid)`
	`230`	`+ if (GlobalC::exx_global.info.separate_loop)`
`231`	`231`	`{`
`232`	`232`	`for( size_t hybrid_step=0; hybrid_step!=GlobalC::exx_global.info.hybrid_step; ++hybrid_step )`
`233`	`233`	`{`