Remove ALL!

Author: Critsium-xy

source/source_basis/module_nao/two_center_bundle.cpp

@@ -5,17 +5,16 @@
 #include "source_base/parallel_common.h"
 #include "source_base/ylm.h"
 #include "source_basis/module_nao/real_gaunt_table.h"
-#include "source_io/module_parameter/parameter.h"
 
 #include <memory>
 
-void TwoCenterBundle::build_orb(int ntype, const std::string* file_orb0)
+void TwoCenterBundle::build_orb(int ntype, const std::string* file_orb0, const std::string& orbital_dir)
 {
     std::vector<std::string> file_orb(ntype);
     if (GlobalV::MY_RANK == 0)
     {
-        std::transform(file_orb0, file_orb0 + ntype, file_orb.begin(), [](const std::string& file) {
-            return PARAM.inp.orbital_dir + file;
+        std::transform(file_orb0, file_orb0 + ntype, file_orb.begin(), [&orbital_dir](const std::string& file) {
+            return orbital_dir + file;
         });
     }
 #ifdef __MPI
@@ -34,7 +33,7 @@ void TwoCenterBundle::build_beta(int ntype, Numerical_Nonlocal* nl)
 
 void TwoCenterBundle::build_alpha(int ndesc, std::string* file_desc0)
 {
-    if (PARAM.globalv.deepks_setorb)
+    if (ndesc > 0)
     {
         std::vector<std::string> file_desc(ndesc);
         if (GlobalV::MY_RANK == 0)
@@ -245,7 +244,7 @@ void TwoCenterBundle::to_LCAO_Orbitals(LCAO_Orbitals& ORB,
         (*orb_)(itype).to_numerical_orbital(ORB.Phi[itype], ORB.kmesh, ORB.dk, out_element_info, cal_force);
     }
 
-    if (PARAM.globalv.deepks_setorb)
+    if (alpha_)
     {
         ORB.lmax_d = alpha_->lmax();
         ORB.nchimax_d = alpha_->nzeta_max();

source/source_basis/module_nao/two_center_bundle.h

@@ -15,7 +15,7 @@ class TwoCenterBundle
     TwoCenterBundle& operator=(TwoCenterBundle&&) = default;
 
     // NOTE: some variables might be set only on RANK-0
-    void build_orb(int ntype, const std::string* file_orb0);
+    void build_orb(int ntype, const std::string* file_orb0, const std::string& orbital_dir);
     void build_beta(int ntype, Numerical_Nonlocal* nl);
     void build_alpha(int ndesc = 0, std::string* file_desc0 = nullptr);
     void build_orb_onsite(const double& radius);

source/source_lcao/LCAO_init_basis.cpp

@@ -41,7 +41,7 @@ void init_basis_lcao(Parallel_Orbitals& pv,
     // * reading the localized orbitals/projectors
     // * construct the interpolation tables.
 
-    two_center_bundle.build_orb(ucell.ntype, ucell.orbital_fn.data());
+    two_center_bundle.build_orb(ucell.ntype, ucell.orbital_fn.data(), PARAM.inp.orbital_dir);
     two_center_bundle.build_alpha(PARAM.globalv.deepks_setorb, &ucell.descriptor_file);
     two_center_bundle.build_orb_onsite(onsite_radius);
     // currently deepks only use one descriptor file, so cast bool to int is

source/source_lcao/module_lr/esolver_lrtd_lcao.cpp

@@ -305,7 +305,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
     this->parameter_check();
 
     /// read orbitals and build the interpolation table
-    two_center_bundle_.build_orb(ucell.ntype, ucell.orbital_fn.data());
+    two_center_bundle_.build_orb(ucell.ntype, ucell.orbital_fn.data(), inp.orbital_dir);
 
     LCAO_Orbitals orb;
     two_center_bundle_.to_LCAO_Orbitals(orb, inp.lcao_ecut, inp.lcao_dk, inp.lcao_dr, inp.lcao_rmax,