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Refactor: Removed GlobalVs related to module_io/istate_envelope.cpp (#…
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…3801)

* Removed GlobalVs related to fuction ModuleIO::write_dm

* Refactor: Removed GlobalVs related to module_io/istate_envelope.cpp
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@AsTonyshment
AsTonyshment committed Mar 26, 2024
1 parent 7089f23 commit 869929a
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Showing 3 changed files with 96 additions and 48 deletions.
16 changes: 14 additions & 2 deletions source/module_esolver/esolver_ks_lcao_elec.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -408,7 +408,13 @@ void ESolver_KS_LCAO<TK, TR>::othercalculation(const int istep)
this->UHM.GG,
INPUT.out_wfc_pw,
this->wf.out_wfc_r,
this->kv);
this->kv,
GlobalV::nelec,
GlobalV::NBANDS_ISTATE,
GlobalV::NBANDS,
GlobalV::NSPIN,
GlobalV::NLOCAL,
GlobalV::global_out_dir);
else
IEP.begin(this->psi,
this->pw_rho,
Expand All @@ -418,7 +424,13 @@ void ESolver_KS_LCAO<TK, TR>::othercalculation(const int istep)
this->UHM.GK,
INPUT.out_wfc_pw,
this->wf.out_wfc_r,
this->kv);
this->kv,
GlobalV::nelec,
GlobalV::NBANDS_ISTATE,
GlobalV::NBANDS,
GlobalV::NSPIN,
GlobalV::NLOCAL,
GlobalV::global_out_dir);
}
else
{
Expand Down
96 changes: 54 additions & 42 deletions source/module_io/istate_envelope.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,13 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
Gint_Gamma& gg,
int& out_wfc_pw,
int& out_wfc_r,
const K_Vectors& kv)
const K_Vectors& kv,
const double nelec,
const int nbands_istate,
const int nbands,
const int nspin,
const int nlocal,
const std::string& global_out_dir)
{
ModuleBase::TITLE("IState_Envelope", "begin");

Expand All @@ -32,11 +38,11 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
// if ucell is odd, it's correct,
// if ucell is even, it's also correct.
// +1.0e-8 in case like (2.999999999+1)/2
int fermi_band = static_cast<int>((GlobalV::nelec + 1) / 2 + 1.0e-8);
int bands_below = GlobalV::NBANDS_ISTATE;
int bands_above = GlobalV::NBANDS_ISTATE;
int fermi_band = static_cast<int>((nelec + 1) / 2 + 1.0e-8);
int bands_below = nbands_istate;
int bands_above = nbands_istate;

std::cout << " number of electrons = " << GlobalV::nelec << std::endl;
std::cout << " number of electrons = " << nelec << std::endl;
std::cout << " number of occupied bands = " << fermi_band << std::endl;
std::cout << " plot band decomposed charge density below fermi surface with "
<< bands_below << " bands." << std::endl;
Expand All @@ -53,9 +59,9 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
// get the charge density.

// (2.3) output the charge density in .cub format.
this->bands_picked = new bool[GlobalV::NBANDS];
ModuleBase::GlobalFunc::ZEROS(bands_picked, GlobalV::NBANDS);
for (int ib = 0; ib < GlobalV::NBANDS; ib++)
this->bands_picked = new bool[nbands];
ModuleBase::GlobalFunc::ZEROS(bands_picked, nbands);
for (int ib = 0; ib < nbands; ib++)
{
if (ib >= fermi_band - bands_below)
{
Expand All @@ -67,11 +73,11 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
}

//allocate grid wavefunction for gamma_only
std::vector<double**> wfc_gamma_grid(GlobalV::NSPIN);
for (int is = 0; is < GlobalV::NSPIN; ++is)
std::vector<double**> wfc_gamma_grid(nspin);
for (int is = 0; is < nspin; ++is)
{
wfc_gamma_grid[is] = new double* [GlobalV::NBANDS];
for (int ib = 0;ib < GlobalV::NBANDS; ++ib)
wfc_gamma_grid[is] = new double* [nbands];
for (int ib = 0;ib < nbands; ++ib)
wfc_gamma_grid[is][ib] = new double[gg.gridt->lgd];
}

Expand All @@ -80,15 +86,15 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,

if (out_wfc_pw || out_wfc_r)
{
pw_wfc_g.resize(1, GlobalV::NBANDS, kv.ngk[0]);
pw_wfc_g.resize(1, nbands, kv.ngk[0]);
}


for (int ib = 0; ib < GlobalV::NBANDS; ib++)
for (int ib = 0; ib < nbands; ib++)
{
if (bands_picked[ib])
{
for (int is = 0; is < GlobalV::NSPIN; ++is)
for (int is = 0; is < nspin; ++is)
{
std::cout << " Perform envelope function for band " << ib + 1 << std::endl;
ModuleBase::GlobalFunc::ZEROS(pes->charge->rho[is], wfcpw->nrxx);
Expand All @@ -97,9 +103,9 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
#ifdef __MPI
lowf.wfc_2d_to_grid(-1, 0, psid->get_pointer(), wfc_gamma_grid[is], this->pes->ekb, this->pes->wg);
#else
for (int i = 0;i < GlobalV::NBANDS;++i)
for (int i = 0;i < nbands;++i)
{
for (int j = 0;j < GlobalV::NLOCAL;++j)
for (int j = 0;j < nlocal;++j)
wfc_gamma_grid[is][i][j] = psid[0](i, j);
}
#endif
Expand All @@ -108,7 +114,7 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,

pes->charge->save_rho_before_sum_band(); //xiaohui add 2014-12-09
std::stringstream ss;
ss << GlobalV::global_out_dir << "BAND" << ib + 1 << "_s_" << is + 1 << "_ENV.cube";
ss << global_out_dir << "BAND" << ib + 1 << "_s_" << is + 1 << "_ENV.cube";
const double ef_tmp = this->pes->eferm.get_efval(is);
ModuleIO::write_rho(
#ifdef __MPI
Expand All @@ -119,7 +125,7 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
#endif
pes->charge->rho_save[is],
is,
GlobalV::NSPIN,
nspin,
0,
ss.str(),
rhopw->nx,
Expand All @@ -130,7 +136,7 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
3);

if (out_wfc_pw || out_wfc_r) //only for gamma_only now
this->set_pw_wfc(wfcpw, 0, ib, GlobalV::NSPIN,
this->set_pw_wfc(wfcpw, 0, ib, nspin,
pes->charge->rho_save, pw_wfc_g);
}
}
Expand All @@ -139,9 +145,9 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
if (out_wfc_pw)
{
std::stringstream ssw;
ssw << GlobalV::global_out_dir << "WAVEFUNC";
ssw << global_out_dir << "WAVEFUNC";
std::cout << " write G-space wavefunction into \"" <<
GlobalV::global_out_dir << "/" << ssw.str() << "\" files." << std::endl;
global_out_dir << "/" << ssw.str() << "\" files." << std::endl;
ModuleIO::write_wfc_pw(ssw.str(), pw_wfc_g, kv, wfcpw);
}
if (out_wfc_r)
Expand All @@ -150,9 +156,9 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
}

delete[] bands_picked;
for (int is = 0; is < GlobalV::NSPIN; ++is)
for (int is = 0; is < nspin; ++is)
{
for (int ib = 0;ib < GlobalV::NBANDS; ++ib)
for (int ib = 0;ib < nbands; ++ib)
delete[] wfc_gamma_grid[is][ib];
delete[] wfc_gamma_grid[is];
}
Expand All @@ -167,7 +173,13 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
Gint_k& gk,
int& out_wf,
int& out_wf_r,
const K_Vectors& kv)
const K_Vectors& kv,
const double nelec,
const int nbands_istate,
const int nbands,
const int nspin,
const int nlocal,
const std::string& global_out_dir)
{
ModuleBase::TITLE("IState_Envelope", "begin");

Expand All @@ -179,11 +191,11 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
// if ucell is even, it's also correct.
// +1.0e-8 in case like (2.999999999+1)/2
// if NSPIN=4, each band only one electron, fermi_band should be nelec
int fermi_band = GlobalV::NSPIN<4 ? static_cast<int>((GlobalV::nelec + 1) / 2 + 1.0e-8) : GlobalV::nelec;
int bands_below = GlobalV::NBANDS_ISTATE;
int bands_above = GlobalV::NBANDS_ISTATE;
int fermi_band = nspin<4 ? static_cast<int>((nelec + 1) / 2 + 1.0e-8) : nelec;
int bands_below = nbands_istate;
int bands_above = nbands_istate;

std::cout << " number of electrons = " << GlobalV::nelec << std::endl;
std::cout << " number of electrons = " << nelec << std::endl;
std::cout << " number of occupied bands = " << fermi_band << std::endl;
std::cout << " plot band decomposed charge density below fermi surface with "
<< bands_below << " bands." << std::endl;
Expand All @@ -197,9 +209,9 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
// get the charge density.

// (2.3) output the charge density in .cub format.
this->bands_picked = new bool[GlobalV::NBANDS];
ModuleBase::GlobalFunc::ZEROS(bands_picked, GlobalV::NBANDS);
for (int ib = 0; ib < GlobalV::NBANDS; ib++)
this->bands_picked = new bool[nbands];
ModuleBase::GlobalFunc::ZEROS(bands_picked, nbands);
for (int ib = 0; ib < nbands; ib++)
{
if (ib >= fermi_band - bands_below)
{
Expand All @@ -215,14 +227,14 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,

if (out_wf || out_wf_r)
{
pw_wfc_g.resize(kv.nks, GlobalV::NBANDS, wfcpw->npwk_max);
pw_wfc_g.resize(kv.nks, nbands, wfcpw->npwk_max);
}

for (int ib = 0; ib < GlobalV::NBANDS; ib++)
for (int ib = 0; ib < nbands; ib++)
{
if (bands_picked[ib])
{
const int nspin0 = (GlobalV::NSPIN == 2) ? 2 : 1;
const int nspin0 = (nspin == 2) ? 2 : 1;
for (int ik = 0; ik < kv.nks; ++ik) //the loop of nspin0 is included
{
const int ispin = kv.isk[ik];
Expand All @@ -241,17 +253,17 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
this->pes->wg,
kv.kvec_c);
#else
for (int i = 0;i < GlobalV::NBANDS;++i)
for (int i = 0;i < nbands;++i)
{
for (int j = 0;j < GlobalV::NLOCAL;++j)
for (int j = 0;j < nlocal;++j)
lowf.wfc_k_grid[ik][i][j] = psi[0](i, j);
}
#endif
//deal with NSPIN=4
gk.cal_env_k(ik, lowf.wfc_k_grid[ik][ib], pes->charge->rho[ispin], kv.kvec_c, kv.kvec_d);

std::stringstream ss;
ss << GlobalV::global_out_dir << "BAND" << ib + 1 << "_k_" << ik / nspin0 + 1 << "_s_" << ispin + 1 << "_ENV.cube";
ss << global_out_dir << "BAND" << ib + 1 << "_k_" << ik / nspin0 + 1 << "_s_" << ispin + 1 << "_ENV.cube";
const double ef_tmp = this->pes->eferm.get_efval(ispin);
ModuleIO::write_rho(
#ifdef __MPI
Expand All @@ -262,7 +274,7 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
#endif
pes->charge->rho[ispin],
ispin,
GlobalV::NSPIN,
nspin,
0,
ss.str(),
rhopw->nx,
Expand All @@ -275,7 +287,7 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
if (out_wf || out_wf_r) //only for gamma_only now
{
pw_wfc_g.fix_k(ik);
this->set_pw_wfc(wfcpw, ik, ib, GlobalV::NSPIN,
this->set_pw_wfc(wfcpw, ik, ib, nspin,
pes->charge->rho, pw_wfc_g);
}
}
Expand All @@ -287,9 +299,9 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
if (out_wf)
{
std::stringstream ssw;
ssw << GlobalV::global_out_dir << "WAVEFUNC";
ssw << global_out_dir << "WAVEFUNC";
std::cout << " write G-space wavefunction into \"" <<
GlobalV::global_out_dir << "/" << ssw.str() << "\" files." << std::endl;
global_out_dir << "/" << ssw.str() << "\" files." << std::endl;
ModuleIO::write_wfc_pw(ssw.str(), pw_wfc_g, kv, wfcpw);
}
if (out_wf_r)
Expand Down
32 changes: 28 additions & 4 deletions source/module_io/istate_envelope.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -24,7 +24,13 @@ class IState_Envelope
Gint_Gamma& gg,
int& out_wfc_pw,
int& out_wfc_r,
const K_Vectors& kv);
const K_Vectors& kv,
const double nelec,
const int nbands_istate,
const int nbands,
const int nspin,
const int nlocal,
const std::string& global_out_dir);


/// tmp, delete after Gint is refactored.
Expand All @@ -36,7 +42,13 @@ class IState_Envelope
Gint_k& gg,
int& out_wfc_pw,
int& out_wfc_r,
const K_Vectors& kv) {
const K_Vectors& kv,
const double nelec,
const int nbands_istate,
const int nbands,
const int nspin,
const int nlocal,
const std::string& global_out_dir) {
throw std::logic_error("gint_k should use with complex psi.");
};
/// for multi-k
Expand All @@ -48,7 +60,13 @@ class IState_Envelope
Gint_k& gk,
int& out_wfc_pw,
int& out_wfc_r,
const K_Vectors& kv);
const K_Vectors& kv,
const double nelec,
const int nbands_istate,
const int nbands,
const int nspin,
const int nlocal,
const std::string& global_out_dir);

/// tmp, delete after Gint is refactored.
void begin(const psi::Psi<std::complex<double>>* psi,
Expand All @@ -59,7 +77,13 @@ class IState_Envelope
Gint_Gamma& gk,
int& out_wfc_pw,
int& out_wfc_r,
const K_Vectors& kv) {
const K_Vectors& kv,
const double nelec,
const int nbands_istate,
const int nbands,
const int nspin,
const int nlocal,
const std::string& global_out_dir) {
throw std::logic_error("gint_gamma should use with real psi.");
};

Expand Down

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