Fix: fix bug caused by out_hs2_interval (#2005)

YuLiu98 · web-flow · commit be7ba1a6df6c · 2023-03-06T12:14:56.000+08:00
* Fix: fix bug caused by out_hs2_interval

* Fix: fix bug due to out_hs2_interval
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -997,23 +997,23 @@ void ESolver_KS_LCAO::afterscf(const int istep)
 #endif
     if (hsolver::HSolverLCAO::out_mat_hsR)
     {
-        if( !(GlobalV::CALCULATION=="md" && (istep%hsolver::HSolverLCAO::out_hsR_interval!=0)) )
+        if( GlobalV::CALCULATION != "md" || (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))
         {
             ModuleIO::output_HS_R(istep, this->pelec->pot->get_effective_v(), this->UHM); // LiuXh add 2019-07-15
         } // LiuXh add 2019-07-15
     }
 
     if (hsolver::HSolverLCAO::out_mat_t)
     {
-        if( !(GlobalV::CALCULATION=="md" && (istep%hsolver::HSolverLCAO::out_hsR_interval!=0)) )
+        if( GlobalV::CALCULATION != "md" || (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))
         {
             ModuleIO::output_T_R(istep, this->UHM); // LiuXh add 2019-07-15
         } // LiuXh add 2019-07-15
     }
 
     if (hsolver::HSolverLCAO::out_mat_dh)
     {
-        if( !(GlobalV::CALCULATION=="md" && (istep%hsolver::HSolverLCAO::out_hsR_interval!=0)) )
+        if( GlobalV::CALCULATION != "md" || (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))
         {
             ModuleIO::output_dH_R(istep, this->pelec->pot->get_effective_v(), this->UHM); // LiuXh add 2019-07-15
         } // LiuXh add 2019-07-15
diff --git a/source/module_esolver/esolver_ks_lcao_tddft.cpp b/source/module_esolver/esolver_ks_lcao_tddft.cpp
@@ -417,23 +417,23 @@ void ESolver_KS_LCAO_TDDFT::afterscf(const int istep)
 
     if (hsolver::HSolverLCAO::out_mat_hsR)
     {
-        if (!(GlobalV::CALCULATION == "md" && (istep % hsolver::HSolverLCAO::out_hsR_interval != 0)))
+        if( GlobalV::CALCULATION != "md" || (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))
         {
             ModuleIO::output_HS_R(istep, this->pelec->pot->get_effective_v(), this->UHM); // LiuXh add 2019-07-15
         }
     }
 
     if (hsolver::HSolverLCAO::out_mat_t)
     {
-        if (!(GlobalV::CALCULATION == "md" && (istep % hsolver::HSolverLCAO::out_hsR_interval != 0)))
+        if( GlobalV::CALCULATION != "md" || (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))
         {
             ModuleIO::output_T_R(istep, this->UHM); // LiuXh add 2019-07-15
         }
     }
 
     if (hsolver::HSolverLCAO::out_mat_dh)
     {
-        if (!(GlobalV::CALCULATION == "md" && (istep % hsolver::HSolverLCAO::out_hsR_interval != 0)))
+        if( GlobalV::CALCULATION != "md" || (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))
         {
             ModuleIO::output_dH_R(istep, this->pelec->pot->get_effective_v(), this->UHM); // LiuXh add 2019-07-15
         }

Original file line number	Diff line number	Diff line change
`@@ -997,23 +997,23 @@ void ESolver_KS_LCAO::afterscf(const int istep)`
`997`	`997`	`#endif`
`998`	`998`	`if (hsolver::HSolverLCAO::out_mat_hsR)`
`999`	`999`	`{`
`1000`		`- if( !(GlobalV::CALCULATION=="md" && (istep%hsolver::HSolverLCAO::out_hsR_interval!=0)) )`
	`1000`	`+ if( GlobalV::CALCULATION != "md" \|\| (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))`
`1001`	`1001`	`{`
`1002`	`1002`	`ModuleIO::output_HS_R(istep, this->pelec->pot->get_effective_v(), this->UHM); // LiuXh add 2019-07-15`
`1003`	`1003`	`} // LiuXh add 2019-07-15`
`1004`	`1004`	`}`
`1005`	`1005`
`1006`	`1006`	`if (hsolver::HSolverLCAO::out_mat_t)`
`1007`	`1007`	`{`
`1008`		`- if( !(GlobalV::CALCULATION=="md" && (istep%hsolver::HSolverLCAO::out_hsR_interval!=0)) )`
	`1008`	`+ if( GlobalV::CALCULATION != "md" \|\| (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))`
`1009`	`1009`	`{`
`1010`	`1010`	`ModuleIO::output_T_R(istep, this->UHM); // LiuXh add 2019-07-15`
`1011`	`1011`	`} // LiuXh add 2019-07-15`
`1012`	`1012`	`}`
`1013`	`1013`
`1014`	`1014`	`if (hsolver::HSolverLCAO::out_mat_dh)`
`1015`	`1015`	`{`
`1016`		`- if( !(GlobalV::CALCULATION=="md" && (istep%hsolver::HSolverLCAO::out_hsR_interval!=0)) )`
	`1016`	`+ if( GlobalV::CALCULATION != "md" \|\| (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))`
`1017`	`1017`	`{`
`1018`	`1018`	`ModuleIO::output_dH_R(istep, this->pelec->pot->get_effective_v(), this->UHM); // LiuXh add 2019-07-15`
`1019`	`1019`	`} // LiuXh add 2019-07-15`
Original file line number	Diff line number	Diff line change
`@@ -417,23 +417,23 @@ void ESolver_KS_LCAO_TDDFT::afterscf(const int istep)`
`417`	`417`
`418`	`418`	`if (hsolver::HSolverLCAO::out_mat_hsR)`
`419`	`419`	`{`
`420`		`- if (!(GlobalV::CALCULATION == "md" && (istep % hsolver::HSolverLCAO::out_hsR_interval != 0)))`
	`420`	`+ if( GlobalV::CALCULATION != "md" \|\| (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))`
`421`	`421`	`{`
`422`	`422`	`ModuleIO::output_HS_R(istep, this->pelec->pot->get_effective_v(), this->UHM); // LiuXh add 2019-07-15`
`423`	`423`	`}`
`424`	`424`	`}`
`425`	`425`
`426`	`426`	`if (hsolver::HSolverLCAO::out_mat_t)`
`427`	`427`	`{`
`428`		`- if (!(GlobalV::CALCULATION == "md" && (istep % hsolver::HSolverLCAO::out_hsR_interval != 0)))`
	`428`	`+ if( GlobalV::CALCULATION != "md" \|\| (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))`
`429`	`429`	`{`
`430`	`430`	`ModuleIO::output_T_R(istep, this->UHM); // LiuXh add 2019-07-15`
`431`	`431`	`}`
`432`	`432`	`}`
`433`	`433`
`434`	`434`	`if (hsolver::HSolverLCAO::out_mat_dh)`
`435`	`435`	`{`
`436`		`- if (!(GlobalV::CALCULATION == "md" && (istep % hsolver::HSolverLCAO::out_hsR_interval != 0)))`
	`436`	`+ if( GlobalV::CALCULATION != "md" \|\| (istep % hsolver::HSolverLCAO::out_hsR_interval == 0))`
`437`	`437`	`{`
`438`	`438`	`ModuleIO::output_dH_R(istep, this->pelec->pot->get_effective_v(), this->UHM); // LiuXh add 2019-07-15`
`439`	`439`	`}`