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[Rafactor] Remove parameter.h in rest files in source_basis #7373

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[Rafactor] Remove parameter.h in rest files in source_basis #7373

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e039267
Remove parameter.h
Critsium-xy May 19, 2026
25201a9
Continue remove parameter.h
Critsium-xy May 19, 2026
ec78aac
Remove parameter.h dependency in pw_basis
Critsium-xy May 20, 2026
4b94e7a
Remove dependency in pw_basis_k
Critsium-xy May 20, 2026
1940807
Merge branch 'develop' into decouple_orb_read_param
Critsium-xy May 21, 2026
d46db16
Merge branch 'develop' into decouple_orb_read_param
Critsium-xy May 22, 2026
f35b3cc
refactor(source_basis): remove last parameter.h dependencies
Critsium-xy May 22, 2026
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5 changes: 5 additions & 0 deletions source/source_base/tool_quit.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -25,6 +25,11 @@ void set_quit_out_dir(const std::string& dir)
g_quit_out_dir = dir;
}

const std::string& get_quit_out_dir()
{
return g_quit_out_dir;
}

void set_quit_calculation(const std::string& calculation)
{
g_quit_calculation = calculation;
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6 changes: 6 additions & 0 deletions source/source_base/tool_quit.h
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Expand Up @@ -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_quit_out_dir();

/**
* @brief Inject the calculation tag used by CHECK_WARNING_QUIT to compose the
* fallback log filename ("running_<calculation>.log") when ofs_running
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13 changes: 7 additions & 6 deletions source/source_basis/module_ao/ORB_atomic_lm.cpp
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@@ -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"
Expand Down Expand Up @@ -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_quit_out_dir() << this->label << "/"
<< this->label << "-" << orbital_type << ".ORBITAL_NOR_uniform.txt";

std::ofstream ofs(ss.str().c_str());
Expand Down Expand Up @@ -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_quit_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_quit_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_quit_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_quit_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());
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8 changes: 4 additions & 4 deletions source/source_basis/module_ao/ORB_nonlocal_lm.cpp
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Expand Up @@ -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>
Expand Down Expand Up @@ -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_quit_out_dir() << this->label << "/"
<< this->label << "-" << orbital_type << "-proj-r.dat";

ssk << PARAM.globalv.global_out_dir << this->label << "/"
ssk << ModuleBase::get_quit_out_dir() << this->label << "/"
<< this->label << "-" << orbital_type << "-proj-k.dat";

ssru << PARAM.globalv.global_out_dir << this->label << "/"
ssru << ModuleBase::get_quit_out_dir() << this->label << "/"
<< this->label << "-" << orbital_type << "-proj-ru.dat";

std::ofstream ofsr(ssr.str().c_str());
Expand Down
11 changes: 5 additions & 6 deletions source/source_basis/module_nao/two_center_bundle.cpp
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Expand Up @@ -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
Expand All @@ -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)
Expand Down Expand Up @@ -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();
Expand Down
2 changes: 1 addition & 1 deletion source/source_basis/module_nao/two_center_bundle.h
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Expand Up @@ -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);
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2 changes: 1 addition & 1 deletion source/source_lcao/LCAO_init_basis.cpp
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Expand Up @@ -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
Expand Down
2 changes: 1 addition & 1 deletion source/source_lcao/module_lr/esolver_lrtd_lcao.cpp
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Expand Up @@ -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,
Expand Down
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