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Refactor: refactor get_current_nbas func in Psi class #5742

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Refactor: refactor get_current_nbas func in Psi class #5742

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71a53a4
refactor get_current_nbas func
haozhihan Dec 18, 2024
405a741
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Dec 18, 2024
e8c1abd
fix bug
haozhihan Dec 18, 2024
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54 changes: 45 additions & 9 deletions source/module_psi/psi.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,7 @@ namespace psi

Range::Range(const size_t range_in)
{
k_first = 1;
k_first = true;
index_1 = 0;
range_1 = range_in;
range_2 = range_in;
Expand All @@ -38,7 +38,8 @@ template <typename T, typename Device> Psi<T, Device>::Psi()

template <typename T, typename Device> Psi<T, Device>::~Psi()
{
if (this->allocate_inside) delete_memory_op()(this->ctx, this->psi);
if (this->allocate_inside) { delete_memory_op()(this->ctx, this->psi);
}
}

template <typename T, typename Device> Psi<T, Device>::Psi(const int* ngk_in)
Expand All @@ -51,7 +52,10 @@ template <typename T, typename Device> Psi<T, Device>::Psi(const int* ngk_in)
template <typename T, typename Device> Psi<T, Device>::Psi(const int nk_in, const int nbd_in, const int nbs_in, const int* ngk_in, const bool k_first_in)
{
this->k_first = k_first_in;


this->ngk = ngk_in;

this->current_b = 0;
this->current_k = 0;
this->npol = PARAM.globalv.npol;
Expand All @@ -68,7 +72,16 @@ template <typename T, typename Device> Psi<T, Device>::Psi(const int nk_in, cons
template <typename T, typename Device> Psi<T, Device>::Psi(T* psi_pointer, const int nk_in, const int nbd_in, const int nbs_in, const int* ngk_in, const bool k_first_in)
{
this->k_first = k_first_in;
this->ngk = ngk_in;

if (nk_in == 1)
{
this->ngk = nullptr;
}
else
{
this->ngk = ngk_in;
}

this->current_b = 0;
this->current_k = 0;
this->npol = PARAM.globalv.npol;
Expand Down Expand Up @@ -278,12 +291,14 @@ template <typename T, typename Device> void Psi<T, Device>::fix_k(const int ik)
{
assert(ik >= 0);
this->current_k = ik;
if (this->ngk != nullptr && this->npol != 2)
if (this->ngk != nullptr && this->npol != 2) {
this->current_nbasis = this->ngk[ik];
else
} else {
this->current_nbasis = this->nbasis;
}

if (this->k_first)this->current_b = 0;
if (this->k_first) {this->current_b = 0;
}
int base = this->current_b * this->nk * this->nbasis;
if (ik >= this->nk)
{
Expand All @@ -302,7 +317,8 @@ template <typename T, typename Device> void Psi<T, Device>::fix_b(const int ib)
assert(ib >= 0);
this->current_b = ib;

if (!this->k_first)this->current_k = 0;
if (!this->k_first) {this->current_k = 0;
}
int base = this->current_k * this->nbands * this->nbasis;
if (ib >= this->nbands)
{
Expand Down Expand Up @@ -368,12 +384,32 @@ template <typename T, typename Device> int Psi<T, Device>::get_current_b() const

template <typename T, typename Device> int Psi<T, Device>::get_current_nbas() const
{
return this->current_nbasis;
if (this->ngk == nullptr)
{
std::cout << this->nbasis << std::endl;
return this->nbasis;
}
else // this->ngk != nullptr
{
if (this->npol == 1)
{
return this->ngk[this->current_k];
}
else if (this->npol == 2)
{
return this->nbasis;
}
else
{
assert(false && "In Psi Class, this->npol can only be 1 and 2, not other values.");
}
}
}

template <typename T, typename Device> const int& Psi<T, Device>::get_ngk(const int ik_in) const
{
if (!this->ngk) return this->nbasis;
if (!this->ngk) { return this->nbasis;
}
return this->ngk[ik_in];
}

Expand Down
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