change the cal_vcav.cpp

Author: A-006

source/module_hamilt_general/module_surchem/cal_vcav.cpp

@@ -2,7 +2,10 @@
 #include "module_hamilt_general/module_xc/xc_functional.h"
 #include "surchem.h"
 
-void lapl_rho(const std::complex<double>* rhog, double* lapn, const ModulePW::PW_Basis* rho_basis)
+void lapl_rho(const double& tpiba2,
+              const std::complex<double>* rhog, 
+              double* lapn, 
+              const ModulePW::PW_Basis* rho_basis)
 {
     std::complex<double> *gdrtmpg = new std::complex<double>[rho_basis->npw];
     ModuleBase::GlobalFunc::ZEROS(lapn, rho_basis->nrxx);
@@ -21,7 +24,7 @@ void lapl_rho(const std::complex<double>* rhog, double* lapn, const ModulePW::PW
         rho_basis->recip2real(aux, aux);
         // remember to multily 2pi/a0, which belongs to G vectors.
         for (int ir = 0; ir < rho_basis->nrxx; ir++)
-            lapn[ir] -= aux[ir].real() * GlobalC::ucell.tpiba2;
+            lapn[ir] -= aux[ir].real() * tpiba2;
     }
 
     delete[] gdrtmpg;
@@ -67,7 +70,7 @@ void surchem::createcavity(const UnitCell& ucell,
     ModuleBase::GlobalFunc::ZEROS(lapn, rho_basis->nrxx);
 
     // nabla n
-    XC_Functional::grad_rho(PS_TOTN, nablan, rho_basis, GlobalC::ucell.tpiba);
+    XC_Functional::grad_rho(PS_TOTN, nablan, rho_basis, ucell.tpiba);
 
     //  |\nabla n |^2 = nablan_2
     for (int ir = 0; ir < rho_basis->nrxx; ir++)
@@ -76,7 +79,7 @@ void surchem::createcavity(const UnitCell& ucell,
     }
 
     // Laplacian of n
-    lapl_rho(PS_TOTN, lapn, rho_basis);
+    lapl_rho(ucell.tpiba2,PS_TOTN, lapn, rho_basis);
 
     //-------------------------------------------------------------
     // add -Lap(n)/|\nabla n| to vwork and copy \sqrt(|\nabla n|^2)
@@ -126,7 +129,7 @@ void surchem::createcavity(const UnitCell& ucell,
 
     // \nabla(1 / |\nabla n|), ggn in real space
     ModuleBase::Vector3<double> *ggn = new ModuleBase::Vector3<double>[rho_basis->nrxx];
-    XC_Functional::grad_rho(inv_gn, ggn, rho_basis, GlobalC::ucell.tpiba);
+    XC_Functional::grad_rho(inv_gn, ggn, rho_basis, ucell.tpiba);
 
     //-------------------------------------------------------------
     // add -(\nabla n . \nabla(1/ |\nabla n|)) to Vcav in real space