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Fix the wrong type of ibz2bz #4577

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Jul 5, 2024
Merged

Fix the wrong type of ibz2bz #4577

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57a0b9e
Fix the wrong type of ibz2bz
maki49 Jul 4, 2024
e9e85fa
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Jul 4, 2024
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93 changes: 61 additions & 32 deletions source/module_cell/klist.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -114,13 +114,14 @@ void K_Vectors::set(const ModuleSymmetry::Symmetry& symm,
ModuleSymmetry::Symmetry::symm_flag = 0;
match = true;
this->ibz_kpoint(symm, ModuleSymmetry::Symmetry::symm_flag, skpt1, GlobalC::ucell, match);
}
else
ModuleBase::WARNING_QUIT("K_Vectors::ibz_kpoint", "Possible solutions: \n \
} else {
ModuleBase::WARNING_QUIT("K_Vectors::ibz_kpoint",
"Possible solutions: \n \
1. Refine the lattice parameters in STRU;\n \
2. Use a different`symmetry_prec`. \n \
3. Close symemtry: set `symmetry` to 0 in INPUT. \n \
4. Set `symmetry_autoclose` to 1 in INPUT to automatically close symmetry when this error occurs.");
}
}
}

Expand Down Expand Up @@ -428,8 +429,9 @@ void K_Vectors::interpolate_k_between(std::ifstream& ifk, std::vector<ModuleBase
assert(nkl[iks] >= 0);
nkstot += nkl[iks];
/* ISSUE#3482: to distinguish different kline segments */
if ((nkl[iks] == 1) && (iks != (nks_special - 1)))
if ((nkl[iks] == 1) && (iks != (nks_special - 1))) {
kpt_segid++;
}
kpt_segids.push_back(kpt_segid);
}
assert(nkl[nks_special - 1] == 1);
Expand Down Expand Up @@ -481,8 +483,9 @@ double K_Vectors::Monkhorst_Pack_formula(const int& k_type, const double& offset
// add by dwan
void K_Vectors::Monkhorst_Pack(const int* nmp_in, const double* koffset_in, const int k_type)
{
if (GlobalV::test_kpoint)
if (GlobalV::test_kpoint) {
ModuleBase::TITLE("K_Vectors", "Monkhorst_Pack");
}
const int mpnx = nmp_in[0];
const int mpny = nmp_in[1];
const int mpnz = nmp_in[2];
Expand All @@ -494,18 +497,21 @@ void K_Vectors::Monkhorst_Pack(const int* nmp_in, const double* koffset_in, cons
for (int x = 1; x <= mpnx; x++)
{
double v1 = Monkhorst_Pack_formula(k_type, koffset_in[0], x, mpnx);
if (std::abs(v1) < 1.0e-10)
if (std::abs(v1) < 1.0e-10) {
v1 = 0.0; // mohan update 2012-06-10
}
for (int y = 1; y <= mpny; y++)
{
double v2 = Monkhorst_Pack_formula(k_type, koffset_in[1], y, mpny);
if (std::abs(v2) < 1.0e-10)
if (std::abs(v2) < 1.0e-10) {
v2 = 0.0;
}
for (int z = 1; z <= mpnz; z++)
{
double v3 = Monkhorst_Pack_formula(k_type, koffset_in[2], z, mpnz);
if (std::abs(v3) < 1.0e-10)
if (std::abs(v3) < 1.0e-10) {
v3 = 0.0;
}
// index of nks kpoint
const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1);
kvec_d[i].set(v1, v2, v3);
Expand All @@ -527,8 +533,9 @@ void K_Vectors::update_use_ibz(const int& nkstot_ibz,
const std::vector<ModuleBase::Vector3<double>>& kvec_d_ibz,
const std::vector<double>& wk_ibz)
{
if (GlobalV::MY_RANK != 0)
if (GlobalV::MY_RANK != 0) {
return;
}
ModuleBase::TITLE("K_Vectors", "update_use_ibz");
assert(nkstot_ibz > 0);
assert(nkstot_ibz <= kvec_d_ibz.size());
Expand Down Expand Up @@ -558,8 +565,9 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
const UnitCell& ucell,
bool& match)
{
if (GlobalV::MY_RANK != 0)
if (GlobalV::MY_RANK != 0) {
return;
}
ModuleBase::TITLE("K_Vectors", "ibz_kpoint");

// k-lattice: "pricell" of reciprocal space
Expand Down Expand Up @@ -638,8 +646,9 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
// check if the reciprocal lattice is compatible with the real space lattice
auto ibrav_match = [&](int ibrav_b) -> bool {
const int& ibrav_a = symm.real_brav;
if (ibrav_a < 1 || ibrav_a > 14)
if (ibrav_a < 1 || ibrav_a > 14) {
return false;
}
return (ibrav_b == ibrav_a2b[ibrav_a - 1]);
};
if (!ibrav_match(recip_brav_type)) // if not match, exit and return
Expand Down Expand Up @@ -723,8 +732,9 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
break;
}
}
if (!match)
if (!match) {
return;
}
}
nrotkm = symm.nrotk; // change if inv not included
for (int i = 0; i < nrotkm; ++i)
Expand Down Expand Up @@ -758,13 +768,16 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,

// convert kgmatrix to k-lattice
ModuleBase::Matrix3* kkmatrix = new ModuleBase::Matrix3[nrotkm];
if (this->is_mp)
if (this->is_mp) {
symm.gmatrix_convert(kgmatrix.data(), kkmatrix, nrotkm, ucell.G, k_vec);
}
// direct coordinates of k-points in k-lattice
std::vector<ModuleBase::Vector3<double>> kvec_d_k(nkstot);
if (this->is_mp)
for (int i = 0; i < nkstot; ++i)
if (this->is_mp) {
for (int i = 0; i < nkstot; ++i) {
kvec_d_k[i] = kvec_d[i] * ucell.G * k_vec.Inverse();
}
}

// use operation : kgmatrix to find
// the new set kvec_d : ir_kpt
Expand All @@ -773,7 +786,7 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
assert(nkstot > 0);
std::vector<ModuleBase::Vector3<double>> kvec_d_ibz(this->nkstot);
std::vector<double> wk_ibz(this->nkstot); // ibz kpoint wk ,weight of k points
std::vector<double> ibz2bz(this->nkstot);
std::vector<int> ibz2bz(this->nkstot);

// nkstot is the total input k-points number.
const double weight = 1.0 / static_cast<double>(nkstot);
Expand All @@ -794,12 +807,15 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
// kvec.x = fmod(kvec.x + 100 + symm.epsilon, 1) - symm.epsilon;
// kvec.y = fmod(kvec.y + 100 + symm.epsilon, 1) - symm.epsilon;
// kvec.z = fmod(kvec.z + 100 + symm.epsilon, 1) - symm.epsilon;
if (std::abs(kvec.x) < symm.epsilon)
if (std::abs(kvec.x) < symm.epsilon) {
kvec.x = 0.0;
if (std::abs(kvec.y) < symm.epsilon)
}
if (std::abs(kvec.y) < symm.epsilon) {
kvec.y = 0.0;
if (std::abs(kvec.z) < symm.epsilon)
}
if (std::abs(kvec.z) < symm.epsilon) {
kvec.z = 0.0;
}
return;
};
// for output in kpoints file
Expand Down Expand Up @@ -1001,22 +1017,28 @@ void K_Vectors::set_both_kvec(const ModuleBase::Matrix3& G, const ModuleBase::Ma
{
// wrong!! kvec_c[i] = G * kvec_d[i];
// mohan fixed bug 2010-1-10
if (std::abs(kvec_d[i].x) < 1.0e-10)
if (std::abs(kvec_d[i].x) < 1.0e-10) {
kvec_d[i].x = 0.0;
if (std::abs(kvec_d[i].y) < 1.0e-10)
}
if (std::abs(kvec_d[i].y) < 1.0e-10) {
kvec_d[i].y = 0.0;
if (std::abs(kvec_d[i].z) < 1.0e-10)
}
if (std::abs(kvec_d[i].z) < 1.0e-10) {
kvec_d[i].z = 0.0;
}

kvec_c[i] = kvec_d[i] * G;

// mohan add2012-06-10
if (std::abs(kvec_c[i].x) < 1.0e-10)
if (std::abs(kvec_c[i].x) < 1.0e-10) {
kvec_c[i].x = 0.0;
if (std::abs(kvec_c[i].y) < 1.0e-10)
}
if (std::abs(kvec_c[i].y) < 1.0e-10) {
kvec_c[i].y = 0.0;
if (std::abs(kvec_c[i].z) < 1.0e-10)
}
if (std::abs(kvec_c[i].z) < 1.0e-10) {
kvec_c[i].z = 0.0;
}
}
kc_done = true;
}
Expand Down Expand Up @@ -1063,8 +1085,9 @@ void K_Vectors::set_both_kvec(const ModuleBase::Matrix3& G, const ModuleBase::Ma

void K_Vectors::normalize_wk(const int& degspin)
{
if (GlobalV::MY_RANK != 0)
if (GlobalV::MY_RANK != 0) {
return;
}
double sum = 0.0;

for (int ik = 0; ik < nkstot; ik++)
Expand Down Expand Up @@ -1290,22 +1313,28 @@ void K_Vectors::set_after_vc(const int& nspin_in,
{
// wrong!! kvec_c[i] = G * kvec_d[i];
// mohan fixed bug 2010-1-10
if (std::abs(kvec_d[i].x) < 1.0e-10)
if (std::abs(kvec_d[i].x) < 1.0e-10) {
kvec_d[i].x = 0.0;
if (std::abs(kvec_d[i].y) < 1.0e-10)
}
if (std::abs(kvec_d[i].y) < 1.0e-10) {
kvec_d[i].y = 0.0;
if (std::abs(kvec_d[i].z) < 1.0e-10)
}
if (std::abs(kvec_d[i].z) < 1.0e-10) {
kvec_d[i].z = 0.0;
}

kvec_c[i] = kvec_d[i] * reciprocal_vec;

// mohan add2012-06-10
if (std::abs(kvec_c[i].x) < 1.0e-10)
if (std::abs(kvec_c[i].x) < 1.0e-10) {
kvec_c[i].x = 0.0;
if (std::abs(kvec_c[i].y) < 1.0e-10)
}
if (std::abs(kvec_c[i].y) < 1.0e-10) {
kvec_c[i].y = 0.0;
if (std::abs(kvec_c[i].z) < 1.0e-10)
}
if (std::abs(kvec_c[i].z) < 1.0e-10) {
kvec_c[i].z = 0.0;
}
}
kc_done = true;
}
Expand Down
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