Merge branch 'develop' into refactor/iter-header

Author: Cstandardlib

source/source_base/tool_quit.cpp

@@ -25,6 +25,11 @@ void set_quit_out_dir(const std::string& dir)
     g_quit_out_dir = dir;
 }
 
+const std::string& get_global_out_dir()
+{
+    return g_quit_out_dir;
+}
+
 void set_quit_calculation(const std::string& calculation)
 {
     g_quit_calculation = calculation;

source/source_base/tool_quit.h

@@ -37,6 +37,12 @@ void WARNING(const std::string &file, const std::string &description);
  */
 void set_quit_out_dir(const std::string& dir);
 
+/**
+ * @brief Read back the injected global output directory.
+ *        Returns an empty string if set_quit_out_dir was never called.
+ */
+const std::string& get_global_out_dir();
+
 /**
  * @brief Inject the calculation tag used by CHECK_WARNING_QUIT to compose the
  *        fallback log filename ("running_<calculation>.log") when ofs_running

source/source_basis/module_ao/ORB_atomic_lm.cpp

@@ -1,6 +1,7 @@
 #include "ORB_atomic_lm.h"
 #include "source_base/sph_bessel_recursive.h"
-#include "source_io/module_parameter/parameter.h"
+#include "source_base/global_variable.h"
+#include "source_base/tool_quit.h"
 #include "source_base/module_external/blas_connector.h"
 #include "source_base/timer.h"
 #include "source_base/math_integral.h"
@@ -383,7 +384,7 @@ void Numerical_Orbital_Lm::use_uniform(const double &dr_uniform_in)
 	if(GlobalV::MY_RANK==0)
 	{
 		std::stringstream ss;
-		ss << PARAM.globalv.global_out_dir << this->label << "/"
+		ss << ModuleBase::get_global_out_dir() << this->label << "/"
 			<< this->label << "-" << orbital_type << ".ORBITAL_NOR_uniform.txt";
 
 		std::ofstream ofs(ss.str().c_str());
@@ -722,16 +723,16 @@ void Numerical_Orbital_Lm::plot(void)const
 	if(GlobalV::MY_RANK==0)
 	{
 		std::stringstream ssr, ssk, ssru ,ssdru; // 2013-08-10 pengfei
-		ssr << PARAM.globalv.global_out_dir << this->label << "/"
+		ssr << ModuleBase::get_global_out_dir() << this->label << "/"
 			<< this->label << "-"<< orbital_type << index_chi+1 << "-orbital-r.dat";
 
-		ssk << PARAM.globalv.global_out_dir << this->label << "/"
+		ssk << ModuleBase::get_global_out_dir() << this->label << "/"
 			<< this->label << "-" << orbital_type << index_chi+1 << "-orbital-k.dat";
 
-		ssru << PARAM.globalv.global_out_dir << this->label << "/"
+		ssru << ModuleBase::get_global_out_dir() << this->label << "/"
 			<< this->label << "-" << orbital_type << index_chi+1 << "-orbital-ru.dat";
 
-		ssdru << PARAM.globalv.global_out_dir << this->label << "/"  // 2013-08-10 pengfei
+		ssdru << ModuleBase::get_global_out_dir() << this->label << "/"  // 2013-08-10 pengfei
 			<< this->label << "-" << orbital_type << index_chi+1 << "-orbital-dru.dat";
 
 		std::ofstream ofsr(ssr.str().c_str());

source/source_basis/module_ao/ORB_nonlocal_lm.cpp

@@ -7,7 +7,7 @@
 #include "source_base/math_sphbes.h"
 #include "source_base/mathzone.h"      /// use Polynomial_Interpolation_xy, Spherical_Bessel
 #include "source_base/mathzone_add1.h" /// use SplineD2
-#include "source_io/module_parameter/parameter.h"
+#include "source_base/tool_quit.h"
 
 #include <cassert>
 #include <cmath>
@@ -237,13 +237,13 @@ void Numerical_Nonlocal_Lm::plot(const int &my_rank)const
 	if(my_rank==0)
 	{
 		std::stringstream ssr, ssk, ssru;
-		ssr << PARAM.globalv.global_out_dir << this->label << "/"
+		ssr << ModuleBase::get_global_out_dir() << this->label << "/"
 			<< this->label << "-" << orbital_type << "-proj-r.dat";
 
-		ssk << PARAM.globalv.global_out_dir << this->label << "/"
+		ssk << ModuleBase::get_global_out_dir() << this->label << "/"
 			<< this->label << "-" << orbital_type << "-proj-k.dat";
 
-		ssru << PARAM.globalv.global_out_dir << this->label << "/"
+		ssru << ModuleBase::get_global_out_dir() << this->label << "/"
 			<< this->label << "-" << orbital_type << "-proj-ru.dat";
 
 		std::ofstream ofsr(ssr.str().c_str());

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,

tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/INPUT

@@ -0,0 +1,23 @@
+INPUT_PARAMETERS
+suffix    autotest
+calculation    scf
+basis_type    lcao
+ecutwfc    20
+gamma_only    0
+
+nspin    2
+#nbands    28
+scf_thr    1.0e-6
+scf_nmax    50
+out_chg    0
+smearing_method    gaussian
+smearing_sigma    0.01
+mixing_type    broyden
+mixing_beta    0.4
+ks_solver    genelpa
+symmetry    0
+
+
+
+pseudo_dir    ../../PP_ORB
+orbital_dir    ../../PP_ORB

tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0