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Merged
merged 5 commits into from
Apr 2, 2025
Merged

Rafactor:remove GlobalC::rhopw #6093

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1a63262
remove the namespace
A-006 Apr 1, 2025
188cbd3
remove the rhopw
A-006 Apr 1, 2025
82db59a
move back dftu
A-006 Apr 1, 2025
b45b1ea
Merge branch 'deepmodeling:develop' into globalc1
A-006 Apr 1, 2025
383b0f2
modify back paw
A-006 Apr 2, 2025
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2 changes: 1 addition & 1 deletion source/module_base/kernels/math_ylm_op.h
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,7 @@ struct cal_ylm_real_op {
/// @param PI_HALF - ModuleBase::PI_HALF
/// @param FOUR_PI - ModuleBase::FOUR_PI,
/// @param SQRT_INVERSE_FOUR_PI - ModuleBase::SQRT_INVERSE_FOUR_PI,
/// @param g - input array with size npw * 3, GlobalC::wf.get_1qvec_cartesian
/// @param g - input array with size npw * 3, wf.get_1qvec_cartesian
/// @param p - intermediate array
///
/// Output Parameters
Expand Down
2 changes: 1 addition & 1 deletion source/module_basis/module_nao/two_center_bundle.h
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Expand Up @@ -28,7 +28,7 @@ class TwoCenterBundle
void tabulate(const double lcao_ecut, const double lcao_dk, const double lcao_dr, const double lcao_rmax);

/**
* @brief Overwrites the content of a LCAO_Orbitals object (e.g. GlobalC::ORB)
* @brief Overwrites the content of a LCAO_Orbitals object (e.g. ORB)
* with the current object.
*
* This function provides an interface to the corresponding object in the old module_ao.
Expand Down
4 changes: 0 additions & 4 deletions source/module_cell/test/klist_test.cpp
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Expand Up @@ -84,10 +84,6 @@ Fcoef::~Fcoef()
{
}

namespace GlobalC
{
Parallel_Kpoints Pkpoints;
} // namespace GlobalC

/************************************************
* unit test of class K_Vectors
Expand Down
5 changes: 0 additions & 5 deletions source/module_cell/test/klist_test_para.cpp
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Expand Up @@ -87,11 +87,6 @@ Fcoef::~Fcoef()
{
}

namespace GlobalC
{
Parallel_Kpoints Pkpoints;
UnitCell ucell;
} // namespace GlobalC

/************************************************
* unit test of class K_Vectors
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21 changes: 9 additions & 12 deletions source/module_hamilt_general/module_surchem/test/cal_epsilon_test.cpp
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Expand Up @@ -45,8 +45,6 @@ TEST_F(cal_epsilon_test, cal_epsilon)
device_flag = "cpu";

ModulePW::PW_Basis pwtest(device_flag, precision_flag);
GlobalC::rhopw = &pwtest;

ModuleBase::Matrix3 latvec;
int nx, ny, nz; // f*G
double wfcecut;
Expand All @@ -70,17 +68,17 @@ TEST_F(cal_epsilon_test, cal_epsilon)
#endif

#ifdef __MPI
GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
pwtest.initmpi(1, 0, POOL_WORLD);
#endif
// pwtest.initgrids(lat0,latvec,wfcecut);
GlobalC::rhopw->initgrids(lat0, latvec, wfcecut);
GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
GlobalC::rhopw->setuptransform();
GlobalC::rhopw->collect_local_pw();
pwtest.initgrids(lat0, latvec, wfcecut);
pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
pwtest.setuptransform();
pwtest.collect_local_pw();

GlobalC::rhopw->nrxx = 125000;
const int npw = GlobalC::rhopw->npw;
const int nrxx = GlobalC::rhopw->nrxx;
pwtest.nrxx = 125000;
const int npw = pwtest.npw;
const int nrxx = pwtest.nrxx;

std::ifstream fin;
fin.open("./support/PS_TOTN_real.in");
Expand All @@ -99,8 +97,7 @@ TEST_F(cal_epsilon_test, cal_epsilon)
double* epsilon = new double[nrxx];
double* epsilon0 = new double[nrxx];

GlobalC::rhopw = &pwtest;
solvent_model.cal_epsilon(GlobalC::rhopw, PS_TOTN_real, epsilon, epsilon0);
solvent_model.cal_epsilon(&pwtest, PS_TOTN_real, epsilon, epsilon0);

EXPECT_EQ(PS_TOTN_real[0], 0.274231);
EXPECT_EQ(epsilon[0], 1);
Expand Down
38 changes: 18 additions & 20 deletions source/module_hamilt_general/module_surchem/test/cal_pseudo_test.cpp
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Expand Up @@ -37,7 +37,6 @@ TEST_F(cal_pseudo_test, gauss_charge)
device_flag = "cpu";

ModulePW::PW_Basis pwtest(device_flag, precision_flag);
GlobalC::rhopw = &pwtest;
ModuleBase::Matrix3 latvec;
int nx, ny, nz; // f*G
double wfcecut;
Expand All @@ -58,26 +57,26 @@ TEST_F(cal_pseudo_test, gauss_charge)
#endif

#ifdef __MPI
GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
pwtest.initmpi(1, 0, POOL_WORLD);
#endif
// pwtest.initgrids(lat0,latvec,wfcecut);

GlobalC::rhopw->initgrids(ucell.lat0, ucell.latvec, wfcecut);
pwtest.initgrids(ucell.lat0, ucell.latvec, wfcecut);

GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
GlobalC::rhopw->setuptransform();
GlobalC::rhopw->collect_local_pw();
GlobalC::rhopw->collect_uniqgg();
pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
pwtest.setuptransform();
pwtest.collect_local_pw();
pwtest.collect_uniqgg();

const int npw = GlobalC::rhopw->npw;
const int nrxx = GlobalC::rhopw->nrxx;
const int npw = pwtest.npw;
const int nrxx = pwtest.nrxx;
complex<double>* N = new complex<double>[npw];
ModuleBase::GlobalFunc::ZEROS(N, npw);

Structure_Factor sf;
sf.nbspline = -1;

solvent_model.gauss_charge(ucell, pgrid, GlobalC::rhopw, N, &sf);
solvent_model.gauss_charge(ucell, pgrid, &pwtest, N, &sf);

EXPECT_NEAR(N[14].real(), 0.002, 1e-9);
EXPECT_NEAR(N[16].real(), -0.001573534, 1e-9);
Expand All @@ -92,7 +91,6 @@ TEST_F(cal_pseudo_test, cal_pseudo)
device_flag = "cpu";
Setcell::setupcell(ucell);
ModulePW::PW_Basis pwtest(device_flag, precision_flag);
GlobalC::rhopw = &pwtest;
ModuleBase::Matrix3 latvec;
int nx, ny, nz; // f*G
double wfcecut;
Expand All @@ -113,18 +111,18 @@ TEST_F(cal_pseudo_test, cal_pseudo)
#endif

#ifdef __MPI
GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
pwtest.initmpi(1, 0, POOL_WORLD);
#endif
// pwtest.initgrids(lat0,latvec,wfcecut);

GlobalC::rhopw->initgrids(ucell.lat0, ucell.latvec, wfcecut);
GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
GlobalC::rhopw->setuptransform();
GlobalC::rhopw->collect_local_pw();
GlobalC::rhopw->collect_uniqgg();
pwtest.initgrids(ucell.lat0, ucell.latvec, wfcecut);
pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
pwtest.setuptransform();
pwtest.collect_local_pw();
pwtest.collect_uniqgg();

const int npw = GlobalC::rhopw->npw;
const int nrxx = GlobalC::rhopw->nrxx;
const int npw = pwtest.npw;
const int nrxx = pwtest.nrxx;

Structure_Factor sf;
sf.nbspline = -1;
Expand All @@ -137,7 +135,7 @@ TEST_F(cal_pseudo_test, cal_pseudo)
}

complex<double>* PS_TOTN = new complex<double>[npw];
solvent_model.cal_pseudo(ucell, pgrid, GlobalC::rhopw, Porter_g, PS_TOTN, &sf);
solvent_model.cal_pseudo(ucell, pgrid, &pwtest, Porter_g, PS_TOTN, &sf);

EXPECT_NEAR(PS_TOTN[16].real(), 0.098426466, 1e-9);
EXPECT_NEAR(PS_TOTN[14].real(), 0.102, 1e-9);
Expand Down
34 changes: 16 additions & 18 deletions source/module_hamilt_general/module_surchem/test/cal_totn_test.cpp
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Expand Up @@ -35,7 +35,6 @@ TEST_F(cal_totn_test, cal_totn)
device_flag = "cpu";

ModulePW::PW_Basis pwtest(device_flag, precision_flag);
GlobalC::rhopw = &pwtest;
ModuleBase::Matrix3 latvec;
int nx, ny, nz; // f*G
double wfcecut;
Expand All @@ -56,19 +55,19 @@ TEST_F(cal_totn_test, cal_totn)
#endif

#ifdef __MPI
GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
pwtest.initmpi(1, 0, POOL_WORLD);
#endif
// pwtest.initgrids(lat0,latvec,wfcecut);

GlobalC::rhopw->initgrids(ucell.lat0, ucell.latvec, wfcecut);
pwtest.initgrids(ucell.lat0, ucell.latvec, wfcecut);

GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
GlobalC::rhopw->setuptransform();
GlobalC::rhopw->collect_local_pw();
GlobalC::rhopw->collect_uniqgg();
pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
pwtest.setuptransform();
pwtest.collect_local_pw();
pwtest.collect_uniqgg();

const int npw = GlobalC::rhopw->npw;
const int nrxx = GlobalC::rhopw->nrxx;
const int npw = pwtest.npw;
const int nrxx = pwtest.nrxx;
complex<double>* N = new complex<double>[npw];
ModuleBase::GlobalFunc::ZEROS(N, npw);
complex<double>* TOTN = new complex<double>[npw];
Expand All @@ -88,7 +87,7 @@ TEST_F(cal_totn_test, cal_totn)
vloc[i] = 0.1;
}

solvent_model.cal_totn(ucell, GlobalC::rhopw, Porter_g, N, TOTN, vloc);
solvent_model.cal_totn(ucell, &pwtest, Porter_g, N, TOTN, vloc);

EXPECT_NEAR(TOTN[0].real(), -0.0999496256, 1e-10);
EXPECT_NEAR(TOTN[0].imag(), -1.299621928166352e-7, 1e-10);
Expand All @@ -107,7 +106,6 @@ TEST_F(cal_totn_test, induced_charge)
Setcell::setupcell(ucell);

ModulePW::PW_Basis pwtest(device_flag, precision_flag);
GlobalC::rhopw = &pwtest;
ModuleBase::Matrix3 latvec;
int nx, ny, nz; // f*G
double wfcecut;
Expand All @@ -126,19 +124,19 @@ TEST_F(cal_totn_test, induced_charge)
#endif

#ifdef __MPI
GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
pwtest.initmpi(1, 0, POOL_WORLD);
#endif
// pwtest.initgrids(lat0,latvec,wfcecut);

GlobalC::rhopw->initgrids(ucell.lat0, ucell.latvec, wfcecut);
pwtest.initgrids(ucell.lat0, ucell.latvec, wfcecut);

GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
GlobalC::rhopw->setuptransform();
GlobalC::rhopw->collect_local_pw();
GlobalC::rhopw->collect_uniqgg();
pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
pwtest.setuptransform();
pwtest.collect_local_pw();
pwtest.collect_uniqgg();

double fac;
fac = ModuleBase::e2 * ModuleBase::FOUR_PI / (ucell.tpiba2 * GlobalC::rhopw->gg[0]);
fac = ModuleBase::e2 * ModuleBase::FOUR_PI / (ucell.tpiba2 * pwtest.gg[0]);
complex<double> delta_phi{-2.0347933860e-05, 4.5900395826e-07};
complex<double> induced_charge;
induced_charge = -delta_phi / fac;
Expand Down
64 changes: 32 additions & 32 deletions source/module_hamilt_general/module_surchem/test/cal_vcav_test.cpp
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Expand Up @@ -41,7 +41,7 @@ TEST_F(cal_vcav_test, lapl_rho)
device_flag = "cpu";

ModulePW::PW_Basis pwtest(device_flag, precision_flag);
GlobalC::rhopw = &pwtest;

ModuleBase::Matrix3 latvec;
int nx, ny, nz; // f*G
double wfcecut;
Expand All @@ -60,22 +60,22 @@ TEST_F(cal_vcav_test, lapl_rho)
#endif

#ifdef __MPI
GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
pwtest.initmpi(1, 0, POOL_WORLD);
#endif
GlobalC::rhopw->initgrids(ucell.lat0, ucell.latvec, wfcecut);
pwtest.initgrids(ucell.lat0, ucell.latvec, wfcecut);

GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
GlobalC::rhopw->setuptransform();
GlobalC::rhopw->collect_local_pw();
GlobalC::rhopw->collect_uniqgg();
pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
pwtest.setuptransform();
pwtest.collect_local_pw();
pwtest.collect_uniqgg();

const int npw = GlobalC::rhopw->npw;
const int nrxx = GlobalC::rhopw->nrxx;
const int npw = pwtest.npw;
const int nrxx = pwtest.nrxx;
std::complex<double>* gdrtmpg = new std::complex<double>[npw];
double* lapn = new double[nrxx];
ModuleBase::GlobalFunc::ZEROS(lapn, nrxx);

std::complex<double>* aux = new std::complex<double>[GlobalC::rhopw->nmaxgr];
std::complex<double>* aux = new std::complex<double>[pwtest.nmaxgr];

gdrtmpg[0] = {2.431e-07, 4.760e-08};
gdrtmpg[1] = {-7.335e-08, 9.826e-07};
Expand All @@ -89,9 +89,9 @@ TEST_F(cal_vcav_test, lapl_rho)
{
for (int ig = 0; ig < npw; ig++)
{
aux[ig] = gdrtmpg[ig] * pow(GlobalC::rhopw->gcar[ig][i], 2);
aux[ig] = gdrtmpg[ig] * pow(pwtest.gcar[ig][i], 2);
}
GlobalC::rhopw->recip2real(aux, aux);
pwtest.recip2real(aux, aux);
for (int ir = 0; ir < nrxx; ir++)
{
lapn[ir] -= aux[ir].real() * ucell.tpiba2;
Expand Down Expand Up @@ -148,7 +148,7 @@ TEST_F(cal_vcav_test, createcavity)
device_flag = "cpu";

ModulePW::PW_Basis pwtest(device_flag, precision_flag);
GlobalC::rhopw = &pwtest;

ModuleBase::Matrix3 latvec;
int nx, ny, nz; // f*G
double wfcecut;
Expand All @@ -167,17 +167,17 @@ TEST_F(cal_vcav_test, createcavity)
#endif

#ifdef __MPI
GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
pwtest.initmpi(1, 0, POOL_WORLD);
#endif
GlobalC::rhopw->initgrids(ucell.lat0, ucell.latvec, wfcecut);
pwtest.initgrids(ucell.lat0, ucell.latvec, wfcecut);

GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
GlobalC::rhopw->setuptransform();
GlobalC::rhopw->collect_local_pw();
GlobalC::rhopw->collect_uniqgg();
pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
pwtest.setuptransform();
pwtest.collect_local_pw();
pwtest.collect_uniqgg();

const int npw = GlobalC::rhopw->npw;
const int nrxx = GlobalC::rhopw->nrxx;
const int npw = pwtest.npw;
const int nrxx = pwtest.nrxx;
std::complex<double>* PS_TOTN = new std::complex<double>[npw];
double* vwork = new double[nrxx];
ModuleBase::GlobalFunc::ZEROS(vwork, nrxx);
Expand All @@ -191,7 +191,7 @@ TEST_F(cal_vcav_test, createcavity)
PS_TOTN[ig] = 1e-7;
}

solvent_model.createcavity(ucell, GlobalC::rhopw, PS_TOTN, vwork);
solvent_model.createcavity(ucell, &pwtest, PS_TOTN, vwork);

EXPECT_NEAR(vwork[0], 4.8556305312, 1e-10);
EXPECT_NEAR(vwork[1], -2.1006480538, 1e-10);
Expand All @@ -209,7 +209,7 @@ TEST_F(cal_vcav_test, cal_vcav)
device_flag = "cpu";

ModulePW::PW_Basis pwtest(device_flag, precision_flag);
GlobalC::rhopw = &pwtest;

ModuleBase::Matrix3 latvec;
int nx, ny, nz;
double wfcecut;
Expand All @@ -228,17 +228,17 @@ TEST_F(cal_vcav_test, cal_vcav)
#endif

#ifdef __MPI
GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
pwtest.initmpi(1, 0, POOL_WORLD);
#endif
GlobalC::rhopw->initgrids(ucell.lat0, ucell.latvec, wfcecut);
pwtest.initgrids(ucell.lat0, ucell.latvec, wfcecut);

GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
GlobalC::rhopw->setuptransform();
GlobalC::rhopw->collect_local_pw();
GlobalC::rhopw->collect_uniqgg();
pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
pwtest.setuptransform();
pwtest.collect_local_pw();
pwtest.collect_uniqgg();

const int npw = GlobalC::rhopw->npw;
const int nrxx = GlobalC::rhopw->nrxx;
const int npw = pwtest.npw;
const int nrxx = pwtest.nrxx;
std::complex<double>* PS_TOTN = new std::complex<double>[npw];

PS_TOTN[0] = {2.432e-07, 4.862e-08};
Expand All @@ -253,7 +253,7 @@ TEST_F(cal_vcav_test, cal_vcav)
int nspin = 2;
solvent_model.Vcav.create(nspin, nrxx);

solvent_model.cal_vcav(ucell, GlobalC::rhopw, PS_TOTN, nspin);
solvent_model.cal_vcav(ucell, &pwtest, PS_TOTN, nspin);

EXPECT_NEAR(solvent_model.Vcav(0, 0), 4.8556305312, 1e-10);
EXPECT_NEAR(solvent_model.Vcav(0, 1), -2.1006480538, 1e-10);
Expand Down
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