Fix: EXX PW ACE open only when separate_loop is on

Flying-dragon-boxing · Flying-dragon-boxing · commit 3111b0972f99 · 2025-03-22T14:45:18.000+08:00
diff --git a/source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp b/source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp
@@ -34,7 +34,7 @@ void Exx_Helper<T, Device>::set_psi(psi::Psi<T, Device> *psi_)
     if (psi_ == nullptr)
         return;
     op_exx->set_psi(*psi_);
-    if (PARAM.inp.exxace)
+    if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)
     {
         op_exx->construct_ace();
     }
diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp
@@ -145,7 +145,7 @@ void OperatorEXXPW<T, Device>::act(const int nbands,
         setmem_complex_op()(tmhpsi, 0, nbasis*nbands/npol);
     }
 
-    if (PARAM.inp.exxace)
+    if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)
     {
         act_op_ace(nbands, nbasis, npol, tmpsi_in, tmhpsi, ngk_ik, is_first_node);
     }
@@ -722,7 +722,7 @@ void OperatorEXXPW<T, Device>::exx_divergence()
 template <typename T, typename Device>
 double OperatorEXXPW<T, Device>::cal_exx_energy(psi::Psi<T, Device> *psi_) const
 {
-    if (PARAM.inp.exxace)
+    if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)
     {
         return cal_exx_energy_ace(psi_);
     }
diff --git a/source/module_io/read_input_item_other.cpp b/source/module_io/read_input_item_other.cpp
@@ -529,7 +529,7 @@ void ReadInput::item_others()
     // EXX PW by rhx0820, 2025-03-10
     {
         Input_Item item("exxace");
-        item.annotation = "whether to perform ace calculation in exxpw, default is false";
+        item.annotation = "whether to perform ace calculation in exxpw";
         read_sync_bool(input.exxace);
         this->add_item(item);
     }

Original file line number	Diff line number	Diff line change
`@@ -34,7 +34,7 @@ void Exx_Helper<T, Device>::set_psi(psi::Psi<T, Device> *psi_)`
`34`	`34`	`if (psi_ == nullptr)`
`35`	`35`	`return;`
`36`	`36`	`op_exx->set_psi(*psi_);`
`37`		`- if (PARAM.inp.exxace)`
	`37`	`+ if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)`
`38`	`38`	`{`
`39`	`39`	`op_exx->construct_ace();`
`40`	`40`	`}`
Original file line number	Diff line number	Diff line change
`@@ -145,7 +145,7 @@ void OperatorEXXPW<T, Device>::act(const int nbands,`
`145`	`145`	`setmem_complex_op()(tmhpsi, 0, nbasis*nbands/npol);`
`146`	`146`	`}`
`147`	`147`
`148`		`- if (PARAM.inp.exxace)`
	`148`	`+ if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)`
`149`	`149`	`{`
`150`	`150`	`act_op_ace(nbands, nbasis, npol, tmpsi_in, tmhpsi, ngk_ik, is_first_node);`
`151`	`151`	`}`
`@@ -722,7 +722,7 @@ void OperatorEXXPW<T, Device>::exx_divergence()`
`722`	`722`	`template <typename T, typename Device>`
`723`	`723`	`double OperatorEXXPW<T, Device>::cal_exx_energy(psi::Psi<T, Device> *psi_) const`
`724`	`724`	`{`
`725`		`- if (PARAM.inp.exxace)`
	`725`	`+ if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)`
`726`	`726`	`{`
`727`	`727`	`return cal_exx_energy_ace(psi_);`
`728`	`728`	`}`
Original file line number	Diff line number	Diff line change
`@@ -529,7 +529,7 @@ void ReadInput::item_others()`
`529`	`529`	`// EXX PW by rhx0820, 2025-03-10`
`530`	`530`	`{`
`531`	`531`	`Input_Item item("exxace");`
`532`		`- item.annotation = "whether to perform ace calculation in exxpw, default is false";`
	`532`	`+ item.annotation = "whether to perform ace calculation in exxpw";`
`533`	`533`	`read_sync_bool(input.exxace);`
`534`	`534`	`this->add_item(item);`
`535`	`535`	`}`