#include "psi_initializer_atomic.h"

#include "source_pw/module_pwdft/soc.h"

#include "source_base/math_integral.h" // for numerical integration

#include "source_base/math_polyint.h" // for polynomial interpolation

#include "source_base/math_ylmreal.h" // for real spherical harmonics

#include "source_base/math_sphbes.h" // for spherical bessel functions

#include "source_base/tool_quit.h"

#include "source_base/timer.h"

#include "source_base/global_variable.h"

#include "source_io/module_parameter/parameter.h"

#include "source_io/write_pao.h"

template <typename T>

void psi_initializer_atomic<T>::allocate_ps_table()

{

// find correct dimension for ovlp_flzjlq

int dim1 = this->p_ucell_->ntype;

int dim2 = 0; // dim2 should be the maximum number of pseudo atomic orbitals

for (int it = 0; it < this->p_ucell_->ntype; it++)

{

dim2 = std::max(dim2, this->p_ucell_->atoms[it].ncpp.nchi);

}

if (dim2 == 0)

{

ModuleBase::WARNING_QUIT("psi_initializer_atomic<T>::allocate_table", "there is not ANY pseudo atomic orbital read in present system, recommand other methods, quit.");

}

int dim3 = PARAM.globalv.nqx;

// allocate memory for ovlp_flzjlq

this->ovlp_pswfcjlq_.create(dim1, dim2, dim3);

this->ovlp_pswfcjlq_.zero_out();

}

template <typename T>

void psi_initializer_atomic<T>::initialize(const Structure_Factor* sf, //< structure factor

const ModulePW::PW_Basis_K* pw_wfc, //< planewave basis

const UnitCell* p_ucell, //< unit cell

const K_Vectors* p_kv_in,

const int& random_seed, //< random seed

const pseudopot_cell_vnl* p_pspot_nl,

const int& rank)

{

ModuleBase::timer::tick("psi_init_atomic", "initialize");

if(p_pspot_nl == nullptr)

{

ModuleBase::WARNING_QUIT("psi_initializer_atomic<T>::initialize",

"pseudopot_cell_vnl object cannot be nullptr for atomic, quit.");

}

// import

psi_initializer<T>::initialize(sf, pw_wfc, p_ucell, p_kv_in, random_seed, p_pspot_nl, rank);

this->nbands_start_ = std::max(this->p_ucell_->natomwfc, PARAM.inp.nbands);

this->nbands_complem_ = this->nbands_start_ - this->p_ucell_->natomwfc;

// allocate

this->allocate_ps_table();

// then for generate random number to fill in the wavefunction

this->ixy2is_.clear();

this->ixy2is_.resize(this->pw_wfc_->fftnxy);

this->pw_wfc_->getfftixy2is(this->ixy2is_.data());

ModuleBase::timer::tick("psi_init_atomic", "initialize");

}

template <typename T>

void psi_initializer_atomic<T>::tabulate()

{

ModuleBase::timer::tick("psi_init_atomic", "tabulate");

GlobalV::ofs_running << "\n Make real space PAO into reciprocal space." << std::endl;

ModuleIO::print_PAOs(*this->p_ucell_);

// Find the type of atom that has most mesh points.

int max_msh = 0;

for (int it=0; it<this->p_ucell_->ntype; it++)

{

max_msh = (this->p_ucell_->atoms[it].ncpp.msh > max_msh) ? this->p_ucell_->atoms[it].ncpp.msh : max_msh;

}

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"max mesh points in Pseudopotential",max_msh);

this->ovlp_pswfcjlq_.zero_out();

const int startq = 0;

const double pref = ModuleBase::FOUR_PI / sqrt(this->p_ucell_->omega);

std::vector<double> aux(max_msh);

std::vector<double> vchi(max_msh);

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"dq(describe PAO in reciprocal space)",PARAM.globalv.dq);

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"max q",PARAM.globalv.nqx);

for (int it=0; it<this->p_ucell_->ntype; it++)

{

Atom* atom = &this->p_ucell_->atoms[it];

GlobalV::ofs_running<<"\n number of pseudo atomic orbitals for "<<atom->label<<" is "<< atom->ncpp.nchi << std::endl;

// QE uses atom->ncpp.mesh

const int n_rgrid = (PARAM.inp.pseudo_mesh) ? atom->ncpp.mesh : atom->ncpp.msh;

std::vector<double> chi2(n_rgrid);

for (int ic = 0; ic < atom->ncpp.nchi ;ic++)

{

// check the unit condition

for(int ir=0; ir<n_rgrid; ir++)

{

double chi = atom->ncpp.chi(ic, ir);

chi2[ir] = chi * chi;

}

double unit = 0.0;

ModuleBase::Integral::Simpson_Integral(n_rgrid, chi2.data(), atom->ncpp.rab.data(), unit);

// liuyu add 2023-10-06

if (unit < 1e-8)

{

// set occupancy to a small negative number so that this wfc

// is not going to be used for starting wavefunctions

atom->ncpp.oc[ic] = -1e-8;

GlobalV::ofs_running << "WARNING: norm of atomic wavefunction # " << ic + 1 << " of atomic type "

<< atom->ncpp.psd << " is zero" << std::endl;

}

// only occupied states are normalized

if (atom->ncpp.oc[ic] < 0)

{

continue;

}

// the US part if needed

if (atom->ncpp.tvanp)

{

int kkbeta = atom->ncpp.kkbeta;

if ((kkbeta % 2 == 0) && kkbeta > 0)

{

kkbeta--;

}

std::vector<double> norm_beta(kkbeta);

std::vector<double> work(atom->ncpp.nbeta);

for (int ib = 0; ib < atom->ncpp.nbeta; ib++)

{

bool match = false;

if (atom->ncpp.lchi[ic] == atom->ncpp.lll[ib])

{

if (atom->ncpp.has_so)

{

if (std::abs(atom->ncpp.jchi[ic] - atom->ncpp.jjj[ib]) < 1e-6)

{

match = true;

}

}

else

{

match = true;

}

}

if (match)

{

for (int ik = 0; ik < kkbeta; ik++)

{

norm_beta[ik] = atom->ncpp.betar(ib, ik) * atom->ncpp.chi(ic, ik);

}

ModuleBase::Integral::Simpson_Integral(kkbeta, norm_beta.data(), atom->ncpp.rab.data(), work[ib]);

}

else

{

work[ib] = 0.0;

}

}

for (int ib1 = 0; ib1 < atom->ncpp.nbeta; ib1++)

{

for (int ib2 = 0; ib2 < atom->ncpp.nbeta; ib2++)

{

unit += atom->ncpp.qqq(ib1, ib2) * work[ib1] * work[ib2];

}

}

} // endif tvanp

//=================================

// normalize radial wave functions

//=================================

unit = std::sqrt(unit);

if (std::abs(unit - 1.0) > 1e-6)

{

GlobalV::ofs_running << "WARNING: norm of atomic wavefunction # " << ic + 1 << " of atomic type "

<< atom->ncpp.psd << " is " << unit << ", renormalized" << std::endl;

for (int ir = 0; ir < n_rgrid; ir++)

{

atom->ncpp.chi(ic, ir) /= unit;

}

}

const int l = atom->ncpp.lchi[ic];

for (int iq = startq; iq < PARAM.globalv.nqx; iq++)

{

const double q = PARAM.globalv.dq * iq;

ModuleBase::Sphbes::Spherical_Bessel(atom->ncpp.msh, atom->ncpp.r.data(), q, l, aux.data());

for (int ir = 0; ir < atom->ncpp.msh; ir++)

{

vchi[ir] = atom->ncpp.chi(ic, ir) * aux[ir] * atom->ncpp.r[ir];

}

double vqint = 0.0;

ModuleBase::Integral::Simpson_Integral(atom->ncpp.msh, vchi.data(), atom->ncpp.rab.data(), vqint);

this->ovlp_pswfcjlq_(it, ic, iq) = vqint * pref;

}

}

}

ModuleBase::timer::tick("psi_init_atomic", "tabulate");

}

std::complex<double> phase_factor(double arg, int mode)

}

template <typename T>

void psi_initializer_atomic<T>::init_psig(T* psig, const int& ik)

{

ModuleBase::timer::tick("psi_init_atomic", "init_psig");

const int npw = this->pw_wfc_->npwk[ik];

const int npwk_max = this->pw_wfc_->npwk_max;

int lmax = this->p_ucell_->lmax_ppwf;

const int total_lm = (lmax + 1) * (lmax + 1);

ModuleBase::matrix ylm(total_lm, npw);

ModuleBase::GlobalFunc::ZEROS(psig, PARAM.globalv.npol * this->nbands_start_ * npwk_max);

std::vector<std::complex<double>> aux(npw);

std::vector<double> chiaux(npw);

std::vector<ModuleBase::Vector3<double>> gk(npw);

// I plan to use std::transform to replace the following for loop

// but seems it is not as easy as I thought, the lambda function is not easy to write

for (int ig = 0; ig < npw; ig++)

{

gk[ig] = this->pw_wfc_->getgpluskcar(ik, ig);

}

ModuleBase::YlmReal::Ylm_Real(total_lm, npw, gk.data(), ylm);

int index = 0;

std::vector<double> ovlp_pswfcjlg(npw);

for (int it = 0; it < this->p_ucell_->ntype; it++)

{

for (int ia = 0; ia < this->p_ucell_->atoms[it].na; ia++)

{

// I think it is always a BAD idea to new one pointer in a function, then return it

// it indicates the ownership of the pointer and behind memory is transferred to the caller

// then one must manually delete it, makes new-delete not symmetric

std::complex<double> *sk = this->sf_->get_sk(ik, it, ia, this->pw_wfc_);

for (int ipswfc = 0; ipswfc < this->p_ucell_->atoms[it].ncpp.nchi; ipswfc++)

{

if (this->p_ucell_->atoms[it].ncpp.oc[ipswfc] >= 0.0)

{

const int l = this->p_ucell_->atoms[it].ncpp.lchi[ipswfc];

std::complex<double> lphase = pow(ModuleBase::NEG_IMAG_UNIT, l);

for (int ig=0; ig<npw; ig++)

{

ovlp_pswfcjlg[ig] = ModuleBase::PolyInt::Polynomial_Interpolation(

this->ovlp_pswfcjlq_, it, ipswfc,

PARAM.globalv.nqx, PARAM.globalv.dq, gk[ig].norm() * this->p_ucell_->tpiba );

}

if(PARAM.inp.nspin == 4)

{

if(this->p_ucell_->atoms[it].ncpp.has_so)

{

Soc soc; soc.rot_ylm(l + 1);

const double j = this->p_ucell_->atoms[it].ncpp.jchi[ipswfc];

/* NOT NONCOLINEAR CASE, rotation matrix become identity */

if (!(PARAM.globalv.domag||PARAM.globalv.domag_z))

{

double cg_coeffs[2];

for(int m = -l-1; m < l+1; m++)

{

cg_coeffs[0] = soc.spinor(l, j, m, 0);

cg_coeffs[1] = soc.spinor(l, j, m, 1);

if (fabs(cg_coeffs[0]) > 1e-8 || fabs(cg_coeffs[1]) > 1e-8)

{

for(int is = 0; is < 2; is++)

{

if(fabs(cg_coeffs[is]) > 1e-8)

{

/* GET COMPLEX SPHERICAL HARMONIC FUNCTION */

const int ind = this->p_pspot_nl_->lmaxkb + soc.sph_ind(l,j,m,is); // ind can be l+m, l+m+1, l+m-1

std::fill(aux.begin(), aux.end(), std::complex<double>(0.0, 0.0));

for(int n1 = 0; n1 < 2*l+1; n1++)

{

const int lm = l*l +n1;

std::complex<double> umM = soc.rotylm(n1, ind);

if(std::abs(umM) > 1e-8)

{

for(int ig = 0; ig < npw; ig++)

{

aux[ig] += umM * ylm(lm, ig);

}

}

}

for(int ig = 0; ig < npw; ig++)

{

psig[(2 * index + is) * npwk_max + ig] = this->template cast_to_T<T>(

lphase * cg_coeffs[is] * sk[ig] * aux[ig] * ovlp_pswfcjlg[ig]);

}

}

else

{

for (int ig = 0; ig < npw; ig++)

{

psig[(2 * index + is) * npwk_max + ig]

= this->template cast_to_T<T>(std::complex<double>(0.0, 0.0));

}

}

}

index++;

}

}

}

else

{

/* NONCONLINEAR CASE, will use [[cos(a/2)*exp(-ib/2), sin(a/2)*exp(ib/2)], [-sin(a/2)*exp(-ib/2), cos(a/2)*exp(ib/2)]] to rotate */

int ipswfc_noncolin_soc=0;

/* J = L - 1/2 -> continue */

/* J = L + 1/2 */

if(fabs(j - l + 0.5) < 1e-4)

{

continue;

}

chiaux.clear();

chiaux.resize(npw);

/* L == 0 */

if(l == 0)

{

std::memcpy(chiaux.data(), ovlp_pswfcjlg.data(), npw * sizeof(double));

}

else

{

/* L != 0, scan pswfcs that have the same L and satisfy J(pswfc) = L - 0.5 */

for(int jpsiwfc = 0; jpsiwfc < this->p_ucell_->atoms[it].ncpp.nchi; jpsiwfc++)

{

if(

(this->p_ucell_->atoms[it].ncpp.lchi[jpsiwfc] == l)

&&(fabs(this->p_ucell_->atoms[it].ncpp.jchi[jpsiwfc] - l + 0.5) < 1e-4))

{

ipswfc_noncolin_soc = jpsiwfc;

break;

}

}

for(int ig=0;ig<npw;ig++)

{

/* average <pswfc_a|jl(q)> and <pswfc_b(j=l-1/2)|jl(q)>, a and b seem not necessarily to be equal */

chiaux[ig] = l *

ModuleBase::PolyInt::Polynomial_Interpolation(

this->ovlp_pswfcjlq_, it, ipswfc_noncolin_soc,

PARAM.globalv.nqx, PARAM.globalv.dq, gk[ig].norm() * this->p_ucell_->tpiba);

chiaux[ig] += ovlp_pswfcjlg[ig] * (l + 1.0) ;

chiaux[ig] *= 1/(2.0*l+1.0);

}

}

/* ROTATE ACCORDING TO NONCOLINEAR */

double alpha = this->p_ucell_->atoms[it].angle1[ia];

double gamma = -1 * this->p_ucell_->atoms[it].angle2[ia] + 0.5 * ModuleBase::PI;

std::complex<double> fup, fdw;

for(int m = 0; m < 2*l+1; m++)

{

const int lm = l*l +m;

if(index+2*l+1 > this->p_ucell_->natomwfc)

{

std::cout<<__FILE__<<__LINE__<<" "<<index<<" "<<this->p_ucell_->natomwfc<<std::endl;

//ModuleBase::WARNING_QUIT("psi_initializer_atomic<T>::init_psig()","error: too many wfcs");

}

for(int ig = 0;ig<npw;ig++)

{

aux[ig] = sk[ig] * ylm(lm,ig) * chiaux[ig];

}

//rotate wfc as needed

//first rotation with angle alpha around (OX)

for(int ig = 0;ig<npw;ig++)

{

fup = phase_factor(0.5*alpha, 1)*aux[ig];

fdw = phase_factor(0.5*alpha, -1)*aux[ig];

//build the orthogonal wfc

//first rotation with angle (alpha + ModuleBase::PI) around (OX)

psig[index * 2 * npwk_max + ig]

= this->template cast_to_T<T>(phase_factor(0.5 * gamma, 0) * fup);

psig[(index * 2 + 1) * npwk_max + ig]

= this->template cast_to_T<T>(phase_factor(-0.5 * gamma, 0) * fdw);

//second rotation with angle gamma around(OZ)

fup = phase_factor(0.5*(alpha + ModuleBase::PI), 1)*aux[ig];

fdw = phase_factor(0.5*(alpha + ModuleBase::PI), -1)*aux[ig];

psig[(index + 2 * l + 1) * 2 * npwk_max + ig]

= this->template cast_to_T<T>(phase_factor(0.5 * gamma, 0) * fup);

psig[((index + 2 * l + 1) * 2 + 1) * npwk_max + ig]

= this->template cast_to_T<T>(phase_factor(-0.5 * gamma, 0) * fdw);

}

index++;

}

index += 2*l +1;

}

}

else

{//atomic_wfc_nc

double alpha=0.0;

double gamman=0.0;

std::complex<double> fup, fdown;

//alpha = this->p_ucell_->magnet.angle1_[it];

//gamman = -this->p_ucell_->magnet.angle2_[it] + 0.5*ModuleBase::PI;

alpha = this->p_ucell_->atoms[it].angle1[ia];

gamman = -1 * this->p_ucell_->atoms[it].angle2[ia] + 0.5 * ModuleBase::PI;

for(int m = 0; m < 2*l+1; m++)

{

const int lm = l*l +m;

if(index+2*l+1 > this->p_ucell_->natomwfc)

{

std::cout<<__FILE__<<__LINE__<<" "<<index<<" "<<this->p_ucell_->natomwfc<<std::endl;

//ModuleBase::WARNING_QUIT("psi_initializer_atomic<T>::init_psig()","error: too many wfcs");

}

for(int ig = 0;ig<npw;ig++)

{

aux[ig] = sk[ig] * ylm(lm,ig) * ovlp_pswfcjlg[ig];

}

//rotate function

//first, rotation with angle alpha around(OX)

for(int ig = 0; ig<npw; ig++)

{

fup = cos(0.5 * alpha) * aux[ig];

fdown = ModuleBase::IMAG_UNIT * sin(0.5 * alpha) * aux[ig];

// build the orthogonal wfc

// first rotation with angle(alpha+ModuleBase::PI) around(OX)

psig[index * 2 * npwk_max + ig] = this->template cast_to_T<T>(

(cos(0.5 * gamman) + ModuleBase::IMAG_UNIT * sin(0.5 * gamman)) * fup);

psig[(index * 2 + 1) * npwk_max + ig] = this->template cast_to_T<T>(

(cos(0.5 * gamman) - ModuleBase::IMAG_UNIT * sin(0.5 * gamman)) * fdown);

// second rotation with angle gamma around(OZ)

fup = cos(0.5 * (alpha + ModuleBase::PI)) * aux[ig];

fdown = ModuleBase::IMAG_UNIT * sin(0.5 * (alpha + ModuleBase::PI)) * aux[ig];

psig[(index + 2 * l + 1) * 2 * npwk_max + ig] = this->template cast_to_T<T>(

(cos(0.5 * gamman) + ModuleBase::IMAG_UNIT * sin(0.5 * gamman)) * fup);

psig[((index + 2 * l + 1) * 2 + 1) * npwk_max + ig] = this->template cast_to_T<T>(

(cos(0.5 * gamman) - ModuleBase::IMAG_UNIT * sin(0.5 * gamman)) * fdown);

}

index++;

}

index += 2*l+1;

}

}

else

{

for (int m = 0; m < 2*l+1; m++)

{

const int lm = l * l + m;

for (int ig = 0; ig < npw; ig++)

{

psig[index * npwk_max + ig]

= this->template cast_to_T<T>(lphase * sk[ig] * ylm(lm, ig) * ovlp_pswfcjlg[ig]);

}

index++;

}

}

}

}

delete [] sk;

}

}

/* complement the rest of bands if there are */

if(this->nbands_complem() > 0)

{

this->random_t(psig, index, this->nbands_start_, ik);

}

ModuleBase::timer::tick("psi_init_atomic", "init_psig");

}

template class psi_initializer_atomic<std::complex<double>>;

template class psi_initializer_atomic<std::complex<float>>;

template class psi_initializer_atomic<double>;

template class psi_initializer_atomic<float>;