本文整理汇总了C++中dmatrix::blacs_grid方法的典型用法代码示例。如果您正苦于以下问题：C++ dmatrix::blacs_grid方法的具体用法？C++ dmatrix::blacs_grid怎么用？C++ dmatrix::blacs_grid使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类dmatrix的用法示例。
在下文中一共展示了dmatrix::blacs_grid方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: orthogonalize
inline void orthogonalize(int N__,
int n__,
std::vector<wave_functions*> wfs__,
int idx_bra__,
int idx_ket__,
dmatrix<T>& o__,
wave_functions& tmp__)
{
PROFILE("sddk::wave_functions::orthogonalize");
auto pu = wfs__[0]->pu();
/* project out the old subspace:
* |\tilda phi_new> = |phi_new> - |phi_old><phi_old|phi_new> */
if (N__ > 0) {
inner(*wfs__[idx_bra__], 0, N__, *wfs__[idx_ket__], N__, n__, 0.0, o__, 0, 0);
transform(pu, -1.0, wfs__, 0, N__, o__, 0, 0, 1.0, wfs__, N__, n__);
}
/* orthogonalize new n__ x n__ block */
inner(*wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, 0.0, o__, 0, 0);
/* single MPI rank */
if (o__.blacs_grid().comm().size() == 1) {
bool use_magma{false};
#if defined(__GPU) && defined(__MAGMA)
if (pu == GPU) {
use_magma = true;
}
#endif
if (use_magma) {
#ifdef __GPU
/* Cholesky factorization */
if (int info = linalg<GPU>::potrf(n__, o__.template at<GPU>(), o__.ld())) {
std::stringstream s;
s << "error in GPU factorization, info = " << info;
TERMINATE(s);
}
/* inversion of triangular matrix */
if (linalg<GPU>::trtri(n__, o__.template at<GPU>(), o__.ld())) {
TERMINATE("error in inversion");
}
#endif
} else { /* CPU version */
//check_hermitian("OVLP", o__, n__);
//o__.serialize("overlap.dat", n__);
/* Cholesky factorization */
if (int info = linalg<CPU>::potrf(n__, &o__(0, 0), o__.ld())) {
std::stringstream s;
s << "error in factorization, info = " << info << std::endl
<< "number of existing states: " << N__ << std::endl
<< "number of new states: " << n__ << std::endl
<< "number of wave_functions: " << wfs__.size() << std::endl
<< "idx_bra: " << idx_bra__ << " " << "idx_ket:" << idx_ket__;
TERMINATE(s);
}
/* inversion of triangular matrix */
if (linalg<CPU>::trtri(n__, &o__(0, 0), o__.ld())) {
TERMINATE("error in inversion");
}
if (pu == GPU) {
#ifdef __GPU
acc::copyin(o__.template at<GPU>(), o__.ld(), o__.template at<CPU>(), o__.ld(), n__, n__);
#endif
}
}
/* CPU version */
if (pu == CPU) {
/* multiplication by triangular matrix */
for (auto& e: wfs__) {
/* wave functions are complex, transformation matrix is complex */
if (std::is_same<T, double_complex>::value) {
linalg<CPU>::trmm('R', 'U', 'N', e->pw_coeffs().num_rows_loc(), n__, double_complex(1, 0),
reinterpret_cast<double_complex*>(o__.template at<CPU>()), o__.ld(),
e->pw_coeffs().prime().at<CPU>(0, N__), e->pw_coeffs().prime().ld());
if (e->has_mt() && e->mt_coeffs().num_rows_loc()) {
linalg<CPU>::trmm('R', 'U', 'N', e->mt_coeffs().num_rows_loc(), n__, double_complex(1, 0),
reinterpret_cast<double_complex*>(o__.template at<CPU>()), o__.ld(),
e->mt_coeffs().prime().at<CPU>(0, N__), e->mt_coeffs().prime().ld());
}
}
/* wave functions are real (psi(G) = psi^{*}(-G)), transformation matrix is real */
if (std::is_same<T, double>::value) {
linalg<CPU>::trmm('R', 'U', 'N', 2 * e->pw_coeffs().num_rows_loc(), n__, 1.0,
reinterpret_cast<double*>(o__.template at<CPU>()), o__.ld(),
reinterpret_cast<double*>(e->pw_coeffs().prime().at<CPU>(0, N__)), 2 * e->pw_coeffs().prime().ld());
if (e->has_mt() && e->mt_coeffs().num_rows_loc()) {
linalg<CPU>::trmm('R', 'U', 'N', 2 * e->mt_coeffs().num_rows_loc(), n__, 1.0,
reinterpret_cast<double*>(o__.template at<CPU>()), o__.ld(),
reinterpret_cast<double*>(e->mt_coeffs().prime().at<CPU>(0, N__)), 2 * e->mt_coeffs().prime().ld());
}
}
}
}
#ifdef __GPU
if (pu == GPU) {
//.........这里部分代码省略.........