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Feature: enable uspp in upf100 format (#4151)
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* Feature: uspp in upf100 format

* Test: add unittests for uspp upf100

* Refactor: update variable initialization

---------

Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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@YuLiu98 @mohanchen
YuLiu98 and mohanchen committed May 12, 2024
1 parent fa7d4a4 commit b7e91aa
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Showing 12 changed files with 16,402 additions and 8,388 deletions.
294 changes: 193 additions & 101 deletions source/module_cell/read_pp_upf100.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -4,75 +4,78 @@
// Pseudopot_upfpotential Format
int Pseudopot_upf::read_pseudo_upf(std::ifstream &ifs)
{
std::string dummy;
int ierr = 0;
this->has_so = false;
std::string dummy;
this->has_so = false;
this->q_with_l = false;

//addinfo_loop
ifs.rdstate();
// addinfo_loop
ifs.rdstate();

while (ifs.good())
{
ifs >> dummy;
if(dummy=="<PP_ADDINFO>")
{
ierr = 1;
break;
}
ifs.rdstate();
}
while (ifs.good())
{
ifs >> dummy;
if (dummy == "<PP_ADDINFO>")
{
this->has_so = true;
}
else if (dummy == "<PP_QIJ_WITH_L>")
{
this->q_with_l = true;
}

if (ierr == 1)
{
has_so = true;
}

// Search for Header
// This version doesn't use the new routine SCAN_BEGIN
// because this search must set extra flags for
// compatibility with other pp format reading
if (has_so && q_with_l)
{
break;
}
ifs.rdstate();
}

ierr = 0;
// Search for Header
// This version doesn't use the new routine SCAN_BEGIN
// because this search must set extra flags for
// compatibility with other pp format reading

ifs.clear();
ifs.seekg(0);
ifs.rdstate();
int ierr = 0;

// header_loop:
while (ifs.good())
{
ifs >> dummy;
if(dummy=="<PP_HEADER>")
{
ierr = 1;
//---------------------
// call member function
//---------------------
read_pseudo_header(ifs);
ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_HEADER>");
break;
}
}
ifs.clear();
ifs.seekg(0);
ifs.rdstate();

if (ierr == 0)
{
// 2: something in pseudopotential file not match.
return 2;
}
// header_loop:
while (ifs.good())
{
ifs >> dummy;
if (dummy == "<PP_HEADER>")
{
ierr = 1;
//---------------------
// call member function
//---------------------
read_pseudo_header(ifs);
ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_HEADER>");
break;
}
}

// Search for mesh information
if ( ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_MESH>") )
{
//---------------------
// call member function
//---------------------
read_pseudo_mesh(ifs);
ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_MESH>");
}
if (ierr == 0)
{
// 2: something in pseudopotential file not match.
return 2;
}

// If present, search for nlcc
if (this->nlcc)
{
// Search for mesh information
if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_MESH>"))
{
//---------------------
// call member function
//---------------------
read_pseudo_mesh(ifs);
ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_MESH>");
}

// If present, search for nlcc
if (this->nlcc)
{
ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_NLCC>");
//---------------------
// call member function
Expand Down Expand Up @@ -148,29 +151,31 @@ void Pseudopot_upf::read_pseudo_header(std::ifstream &ifs)
if(pp_type=="US")
{
this->tvanp = true;
}
else if(pp_type=="NC")
{
this->tvanp = false;
}
else if(pp_type == "1/r")
{
this->tvanp = false;
this->coulomb_potential = true;
}
else
{
// A bug here!!! can't quit together.
std::cout << " pp_type=" << pp_type << std::endl;
ModuleBase::WARNING_QUIT("Pseudopot_upf::read_pseudo_header","unknown pseudo type");
}
this->coulomb_potential = false;
}
else if (pp_type == "NC")
{
this->tvanp = false;
this->coulomb_potential = false;
}
else if (pp_type == "1/r")
{
this->tvanp = false;
this->coulomb_potential = true;
}
else
{
// A bug here!!! can't quit together.
std::cout << " pp_type=" << pp_type << std::endl;
ModuleBase::WARNING_QUIT("Pseudopot_upf::read_pseudo_header", "unknown pseudo type");
}

// If use nlcc
std::string nlc;
ModuleBase::GlobalFunc::READ_VALUE(ifs, nlc);
// If use nlcc
std::string nlc;
ModuleBase::GlobalFunc::READ_VALUE(ifs, nlc);

if (nlc == "T")
{
if (nlc == "T")
{
this->nlcc = true;
}
else
Expand Down Expand Up @@ -282,28 +287,28 @@ void Pseudopot_upf::read_pseudo_local(std::ifstream &ifs)

void Pseudopot_upf::read_pseudo_nl(std::ifstream &ifs)
{
// int nb, mb, n, ir, idum, ldum, lp, i, ikk;
int nb, mb, ir, idum;

if (nbeta == 0)
{
delete[] kbeta;
delete[] lll;
this->kbeta = nullptr;
this->lll = nullptr;
this->beta.create(1, 1);
this->dion.create(1, 1);
kkbeta = 0;
// int nb, mb, n, ir, idum, ldum, lp, i, ikk;
int nb = 0;
int mb = 0;
int ir = 0;
int idum = 0;
int ldum = 0;

if (nbeta == 0)
{
this->nqf = 0;
this->nqlc = 0;
this->kkbeta = 0;
return;
}
else
{
delete[] kbeta;
delete[] lll;
this->kbeta = new int[nbeta];
this->lll = new int[nbeta];
this->beta.create(nbeta , mesh);
this->dion.create(nbeta , nbeta);
this->lll = new int[nbeta];
this->beta.create(nbeta, mesh);
this->dion.create(nbeta, nbeta);
kkbeta = 0;

for (int i = 0; i < nbeta; i++)
Expand Down Expand Up @@ -341,11 +346,98 @@ void Pseudopot_upf::read_pseudo_nl(std::ifstream &ifs)
// QIJ
if (tvanp)
{
ModuleBase::WARNING_QUIT("read_pseudo_nl","Ultra Soft Pseudopotential not available yet.");
}
else // not tvanp
{
}
if (!ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_QIJ>", false))
{
ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_QIJ_WITH_L>", false);
}
// If nqf is not zero, Qij's inside rinner are computed using qfcoef's
ModuleBase::GlobalFunc::READ_VALUE(ifs, this->nqf);
this->nqlc = 2 * this->lmax + 1;
delete[] rinner;
this->rinner = new double[nqlc];
qqq.create(nbeta, nbeta);
if (q_with_l)
{
this->qfuncl.create(2 * lmax + 1, nbeta * (nbeta + 1) / 2, mesh);
}
else
{
this->qfunc.create(nbeta * (nbeta + 1) / 2, mesh);
}

if (nqf <= 0)
{
ModuleBase::GlobalFunc::ZEROS(rinner, nqlc);
this->qfcoef.create(1, 1, 1, 1);
}
else
{
this->qfcoef.create(nbeta, nbeta, nqlc, nqf);
ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_RINNER>", false);
for (int i = 0; i < nqlc; i++)
{
ifs >> idum >> rinner[i];
}
ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_RINNER>");
}

for (int nb = 0; nb < nbeta; nb++)
{
int ln = lll[nb];
for (int mb = nb; mb < nbeta; mb++)
{
int lm = lll[mb];
int nmb = mb * (mb + 1) / 2 + nb;
ifs >> idum >> idum >> ldum; // i j (l(j))
ifs.ignore(75, '\n');

if (ldum != lm)
{
ModuleBase::WARNING_QUIT("Pseudopot_upf::read_pseudo_nl",
"inconsistent angular momentum for Q_ij");
}

ModuleBase::GlobalFunc::READ_VALUE(ifs, this->qqq(nb, mb));
this->qqq(mb, nb) = this->qqq(nb, mb);

if (q_with_l)
{
for (int l = std::abs(ln - lm); l <= ln + lm; l += 2)
{
for (int ir = 0; ir < mesh; ir++)
{
ifs >> qfuncl(l, nmb, ir);
}
}
}
else
{
for (int ir = 0; ir < mesh; ir++)
{
ifs >> qfunc(nmb, ir);
}
}

if (this->nqf > 0)
{
ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_QFCOEF>", false);
for (int k = 0; k < nqlc; k++)
{
for (int l = 0; l < nqf; l++)
{
ifs >> qfcoef(nb, mb, k, l);
qfcoef(mb, nb, k, l) = qfcoef(nb, mb, k, l);
}
}
ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_QFCOEF>");
}
}
}
ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_QIJ>");
}
else // not tvanp
{
}
}
return;
}
Expand Down

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