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remove vector<vector> in bfgs and remove const number #6613

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Merged
merged 4 commits into from
Oct 18, 2025
Merged

remove vector<vector> in bfgs and remove const number #6613

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e552006
fix relax_method parameter bug
Oct 15, 2025
cd77ad9
remove vector<vector> in bfgs and remove const number
Oct 17, 2025
b041580
remove vector<vector> in bfgs and remove const number
Oct 18, 2025
b772976
Merge branch 'develop' into DeleteConstNumber
mohanchen Oct 18, 2025
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2 changes: 1 addition & 1 deletion source/source_cell/module_neighbor/test/prepare_unitcell.h
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Original file line number Diff line number Diff line change
Expand Up @@ -98,7 +98,7 @@ class UcellTestPrepare
}
//lattice info
ucell->lat0 = this->lat0;
ucell->lat0_angstrom = ucell->lat0 * 0.529177;
ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;
ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;
ucell->tpiba2 = ucell->tpiba * ucell->tpiba;
ucell->latvec.e11 = this->latvec[0];
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2 changes: 1 addition & 1 deletion source/source_cell/read_atom_species.cpp
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Expand Up @@ -150,7 +150,7 @@ bool read_lattice_constant(std::ifstream& ifa,
{
ModuleBase::WARNING_QUIT("read_atom_species","Lattice constant <= 0.0");
}
lat0_angstrom = lat0 * 0.529177;
lat0_angstrom = lat0 * ModuleBase::BOHR_TO_A;
ModuleBase::GlobalFunc::OUT(ofs_running,"Lattice constant (Bohr)",lat0);
ModuleBase::GlobalFunc::OUT(ofs_running,"Lattice constant (Angstrom)",lat0_angstrom);
lat.tpiba = ModuleBase::TWO_PI / lat0;
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10 changes: 5 additions & 5 deletions source/source_cell/read_atoms.cpp
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Expand Up @@ -414,39 +414,39 @@ bool unitcell::read_atom_positions(UnitCell& ucell,
}
else if(Coordinate=="Cartesian_angstrom")
{
ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0;
ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0;
}
else if(Coordinate=="Cartesian_angstrom_center_xy")
{
// calculate lattice center
ucell.latcenter.x = (ucell.latvec.e11 + ucell.latvec.e21 + ucell.latvec.e31)/2.0;
ucell.latcenter.y = (ucell.latvec.e12 + ucell.latvec.e22 + ucell.latvec.e32)/2.0;
ucell.latcenter.z = 0.0;
ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter;
ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter;
}
else if(Coordinate=="Cartesian_angstrom_center_xz")
{
// calculate lattice center
ucell.latcenter.x = (ucell.latvec.e11 + ucell.latvec.e21 + ucell.latvec.e31)/2.0;
ucell.latcenter.y = 0.0;
ucell.latcenter.z = (ucell.latvec.e13 + ucell.latvec.e23 + ucell.latvec.e33)/2.0;
ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter;
ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter;
}
else if(Coordinate=="Cartesian_angstrom_center_yz")
{
// calculate lattice center
ucell.latcenter.x = 0.0;
ucell.latcenter.y = (ucell.latvec.e12 + ucell.latvec.e22 + ucell.latvec.e32)/2.0;
ucell.latcenter.z = (ucell.latvec.e13 + ucell.latvec.e23 + ucell.latvec.e33)/2.0;
ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter;
ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter;
}
else if(Coordinate=="Cartesian_angstrom_center_xyz")
{
// calculate lattice center
ucell.latcenter.x = (ucell.latvec.e11 + ucell.latvec.e21 + ucell.latvec.e31)/2.0;
ucell.latcenter.y = (ucell.latvec.e12 + ucell.latvec.e22 + ucell.latvec.e32)/2.0;
ucell.latcenter.z = (ucell.latvec.e13 + ucell.latvec.e23 + ucell.latvec.e33)/2.0;
ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter;
ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter;
}
else if(Coordinate=="Cartesian_au")
{
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2 changes: 1 addition & 1 deletion source/source_cell/test/prepare_unitcell.h
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Expand Up @@ -97,7 +97,7 @@ class UcellTestPrepare
}
//lattice info
ucell->lat0 = this->lat0;
ucell->lat0_angstrom = ucell->lat0 * 0.529177;
ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;
ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;
ucell->tpiba2 = ucell->tpiba * ucell->tpiba;
ucell->latvec.e11 = this->latvec[0];
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2 changes: 1 addition & 1 deletion source/source_cell/update_cell.cpp
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Expand Up @@ -319,7 +319,7 @@ void setup_cell_after_vc(UnitCell& ucell, std::ofstream& log)
ucell.omega * pow(ModuleBase::BOHR_TO_A, 3));
}

ucell.lat0_angstrom = ucell.lat0 * 0.529177;
ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
ucell.tpiba2 = ucell.tpiba * ucell.tpiba;

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4 changes: 2 additions & 2 deletions source/source_estate/module_charge/charge_mixing_preconditioner.cpp
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Expand Up @@ -56,7 +56,7 @@ void Charge_Mixing::Kerker_screen_recip(std::complex<double>* drhog)
amin = this->mixing_beta;
}

gg0 = std::pow(fac * 0.529177 / *this->tpiba, 2);
gg0 = std::pow(fac * ModuleBase::BOHR_TO_A / *this->tpiba, 2);

const double gg0_amin = this->mixing_gg0_min / amin;

Expand Down Expand Up @@ -138,7 +138,7 @@ void Charge_Mixing::Kerker_screen_real(double* drhor)
amin = this->mixing_beta;
}

gg0 = std::pow(fac * 0.529177 / *this->tpiba, 2);
gg0 = std::pow(fac * ModuleBase::BOHR_TO_A / *this->tpiba, 2);

const int is_idx = is * this->rhopw->npw;
const double gg0_amin = this->mixing_gg0_min / amin;
Expand Down
2 changes: 1 addition & 1 deletion source/source_estate/module_dm/test/prepare_unitcell.h
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Expand Up @@ -96,7 +96,7 @@ class UcellTestPrepare
}
// lattice info
ucell.lat0 = this->lat0;
ucell.lat0_angstrom = ucell.lat0 * 0.529177;
ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
ucell.tpiba2 = ucell.tpiba * ucell.tpiba;
ucell.latvec.e11 = this->latvec[0];
Expand Down
12 changes: 6 additions & 6 deletions source/source_estate/test/charge_mixing_test.cpp
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Expand Up @@ -619,7 +619,7 @@ TEST_F(ChargeMixingTest, KerkerScreenRecipTest)
// kerker
CMtest.mixing_gg0 = 1.0;
CMtest.Kerker_screen_recip(drhog);
double gg0 = std::pow(0.529177, 2);
double gg0 = std::pow(ModuleBase::BOHR_TO_A, 2);
for (int i = 0; i < pw_basis.npw; ++i)
{
double gg = this->pw_basis.gg[i];
Expand Down Expand Up @@ -650,7 +650,7 @@ TEST_F(ChargeMixingTest, KerkerScreenRecipTest)
// mixing_gg0 = 1.0, mixing_gg0_mag = 0.0
CMtest.mixing_gg0 = 1.0;
CMtest.Kerker_screen_recip(drhog);
gg0 = std::pow(0.529177, 2);
gg0 = std::pow(ModuleBase::BOHR_TO_A, 2);
for (int i = 0; i < pw_basis.npw; ++i)
{
double gg = this->pw_basis.gg[i];
Expand Down Expand Up @@ -683,7 +683,7 @@ TEST_F(ChargeMixingTest, KerkerScreenRecipTest)
// mixing_gg0 = 1.0, mixing_gg0_mag = 0.0
CMtest.mixing_gg0 = 1.0;
CMtest.Kerker_screen_recip(drhog);
gg0 = std::pow(0.529177, 2);
gg0 = std::pow(ModuleBase::BOHR_TO_A, 2);
for (int i = 0; i < pw_basis.npw; ++i)
{
double gg = this->pw_basis.gg[i];
Expand All @@ -701,8 +701,8 @@ TEST_F(ChargeMixingTest, KerkerScreenRecipTest)
CMtest.mixing_gg0 = 1.0;
CMtest.mixing_gg0_mag = 2.0;
CMtest.Kerker_screen_recip(drhog);
double gg1 = std::pow(1.0 * 0.529177, 2);
double gg2 = std::pow(2.0 * 0.529177, 2);
double gg1 = std::pow(1.0 * ModuleBase::BOHR_TO_A, 2);
double gg2 = std::pow(2.0 * ModuleBase::BOHR_TO_A, 2);
for (int i = 0; i < pw_basis.npw; ++i)
{
double gg = this->pw_basis.gg[i];
Expand Down Expand Up @@ -782,7 +782,7 @@ TEST_F(ChargeMixingTest, KerkerScreenRealTest)
CMtest.mixing_gg0 = 1.0;
PARAM.input.mixing_gg0_mag = 0.0;
CMtest.Kerker_screen_recip(drhog);
const double gg0 = std::pow(0.529177, 2);
const double gg0 = std::pow(ModuleBase::BOHR_TO_A, 2);
for (int i = 0; i < pw_basis.npw; ++i)
{
std::complex<double> ration = drhog[i] / drhog[i+pw_basis.npw];
Expand Down
2 changes: 1 addition & 1 deletion source/source_estate/test/prepare_unitcell.h
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Expand Up @@ -82,7 +82,7 @@ class UcellTestPrepare
}
//lattice info
ucell->lat0 = this->lat0;
ucell->lat0_angstrom = ucell->lat0 * 0.529177;
ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;
ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;
ucell->tpiba2 = ucell->tpiba * ucell->tpiba;
ucell->latvec.e11 = this->latvec[0];
Expand Down
2 changes: 1 addition & 1 deletion source/source_hamilt/module_surchem/test/setcell.h
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Expand Up @@ -50,7 +50,7 @@ class Setcell
ucell.atoms[1].ncpp.psd = "O";

ucell.lat0 = 1;
ucell.lat0_angstrom = ucell.lat0 * 0.529177;
ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
ucell.tpiba2 = ucell.tpiba * ucell.tpiba;

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2 changes: 1 addition & 1 deletion source/source_io/output_log.cpp
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Expand Up @@ -224,7 +224,7 @@ void print_force(std::ofstream& ofs_running,
double fac = 1.0;
if (!ry)
{
fac = ModuleBase::Ry_to_eV / 0.529177;
fac = ModuleBase::Ry_to_eV / ModuleBase::BOHR_TO_A;
}

std::vector<std::string> atom_label;
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2 changes: 1 addition & 1 deletion source/source_io/test/prepare_unitcell.h
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Expand Up @@ -98,7 +98,7 @@ class UcellTestPrepare
}
//lattice info
ucell->lat0 = this->lat0;
ucell->lat0_angstrom = ucell->lat0 * 0.529177;
ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;
ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;
ucell->tpiba2 = ucell->tpiba * ucell->tpiba;
ucell->latvec.e11 = this->latvec[0];
Expand Down
2 changes: 1 addition & 1 deletion source/source_io/test_serial/prepare_unitcell.h
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Expand Up @@ -98,7 +98,7 @@ class UcellTestPrepare
}
//lattice info
ucell->lat0 = this->lat0;
ucell->lat0_angstrom = ucell->lat0 * 0.529177;
ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;
ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;
ucell->tpiba2 = ucell->tpiba * ucell->tpiba;
ucell->latvec.e11 = this->latvec[0];
Expand Down
6 changes: 3 additions & 3 deletions source/source_io/write_dipole.cpp
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Expand Up @@ -37,9 +37,9 @@ void ModuleIO::write_dipole(const UnitCell& ucell,

#ifndef __MPI
double dipole_elec_x = 0.0, dipole_elec_y = 0.0, dipole_elec_z = 0.0;
double lat_factor_x = ucell.lat0 * 0.529177 / rhopw->nx;
double lat_factor_y = ucell.lat0 * 0.529177 / rhopw->ny;
double lat_factor_z = ucell.lat0 * 0.529177 / rhopw->nz;
double lat_factor_x = ucell.lat0 * ModuleBase::BOHR_TO_A / rhopw->nx;
double lat_factor_y = ucell.lat0 * ModuleBase::BOHR_TO_A / rhopw->ny;
double lat_factor_z = ucell.lat0 * ModuleBase::BOHR_TO_A / rhopw->nz;

for (int k = 0; k < rhopw->nz; k++)
{
Expand Down
2 changes: 1 addition & 1 deletion source/source_lcao/FORCE_STRESS.cpp
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Expand Up @@ -536,7 +536,7 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
GlobalV::ofs_running << " " << std::setw(8) << iat;
for (int i = 0; i < 3; i++)
{
if (std::abs(fcs(iat, i) * ModuleBase::Ry_to_eV / 0.529177)
if (std::abs(fcs(iat, i) * ModuleBase::Ry_to_eV / ModuleBase::BOHR_TO_A)
< Force_Stress_LCAO::force_invalid_threshold_ev)
{
fcs(iat, i) = 0.0;
Expand Down
2 changes: 1 addition & 1 deletion source/source_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp
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Expand Up @@ -83,7 +83,7 @@ TEST_F(spinconstrain::SpinConstrainTest, CheckRestriction)
std::vector<ModuleBase::Vector3<double>> search = {
{0.0, 0.0, 40}
};
double alpha_trial = 0.1 / 13.605698;
double alpha_trial = 0.1 / ModuleBase::Ry_to_eV;
testing::internal::CaptureStdout();
sc.check_restriction(search, alpha_trial);
std::string output = testing::internal::GetCapturedStdout();
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2 changes: 1 addition & 1 deletion source/source_lcao/module_deltaspin/test/prepare_unitcell.h
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Expand Up @@ -95,7 +95,7 @@ class UcellTestPrepare
}
// lattice info
ucell.lat0 = this->lat0;
ucell.lat0_angstrom = ucell.lat0 * 0.529177;
ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
ucell.tpiba2 = ucell.tpiba * ucell.tpiba;
ucell.latvec.e11 = this->latvec[0];
Expand Down
2 changes: 1 addition & 1 deletion source/source_lcao/module_hcontainer/test/prepare_unitcell.h
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Expand Up @@ -94,7 +94,7 @@ class UcellTestPrepare
}
// lattice info
ucell.lat0 = this->lat0;
ucell.lat0_angstrom = ucell.lat0 * 0.529177;
ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
ucell.tpiba2 = ucell.tpiba * ucell.tpiba;
ucell.latvec.e11 = this->latvec[0];
Expand Down
2 changes: 1 addition & 1 deletion source/source_md/test/setcell.h
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Expand Up @@ -36,7 +36,7 @@ class Setcell
ucell.atom_label[0] = "Ar";

ucell.lat0 = 1;
ucell.lat0_angstrom = ucell.lat0 * 0.529177;
ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
ucell.tpiba2 = ucell.tpiba * ucell.tpiba;

Expand Down
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