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Merge branch 'develop' into dm_construct
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@maki49
maki49 authored Oct 16, 2024
2 parents 218e8ad + 50a204f commit 0897233
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Showing 2 changed files with 32 additions and 30 deletions.
28 changes: 15 additions & 13 deletions source/module_elecstate/module_dm/density_matrix.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -457,6 +457,11 @@ void DensityMatrix<std::complex<double>, double>::cal_DMR()
{
throw std::string("Atom-pair not belong this process");
}
std::vector<std::complex<double>> tmp_DMR;
if (PARAM.inp.nspin == 4)
{
tmp_DMR.resize(tmp_ap.get_size());
}
for (int ir = 0; ir < tmp_ap.get_R_size(); ++ir)
{
const ModuleBase::Vector3<int> r_index = tmp_ap.get_R_index(ir);
Expand Down Expand Up @@ -514,9 +519,7 @@ void DensityMatrix<std::complex<double>, double>::cal_DMR()
// treat DMR as pauli matrix when NSPIN=4
if (PARAM.inp.nspin == 4)
{
std::vector<std::complex<double>> tmp_DMR(this->_paraV->get_col_size()
* this->_paraV->get_row_size(),
std::complex<double>(0.0, 0.0));
tmp_DMR.assign(tmp_ap.get_size(), std::complex<double>(0.0, 0.0));
for (int ik = 0; ik < this->_nk; ++ik)
{
// cal k_phase
Expand All @@ -534,35 +537,34 @@ void DensityMatrix<std::complex<double>, double>::cal_DMR()
// jump DMK to fill DMR
// DMR is row-major, DMK is column-major
tmp_DMK_pointer += col_ap * this->_paraV->nrow + row_ap;
for (int mu = 0; mu < this->_paraV->get_row_size(iat1); ++mu)
for (int mu = 0; mu < tmp_ap.get_row_size(); ++mu)
{
BlasConnector::axpy(this->_paraV->get_col_size(iat2),
BlasConnector::axpy(tmp_ap.get_col_size(),
kphase,
tmp_DMK_pointer,
ld_hk,
tmp_DMR_pointer,
1);
tmp_DMK_pointer += 1;
tmp_DMR_pointer += this->_paraV->get_col_size(iat2);
tmp_DMR_pointer += tmp_ap.get_col_size();
}
}
int npol = 2;
// step_trace = 0 for NSPIN=1,2; ={0, 1, local_col, local_col+1} for NSPIN=4
std::vector<int> step_trace(npol * npol, 0);
int step_trace[4];
for (int is = 0; is < npol; is++)
{
for (int is2 = 0; is2 < npol; is2++)
{
step_trace[is * npol + is2] = this->_paraV->get_col_size(iat2) * is + is2;
// step_trace[is + is2 * npol] = this->_paraV->get_col_size(iat2) * is + is2;
step_trace[is * npol + is2] = tmp_ap.get_col_size() * is + is2;
}
}
std::complex<double> tmp[4];
double* target_DMR = tmp_matrix->get_pointer();
std::complex<double>* tmp_DMR_pointer = tmp_DMR.data();
for (int irow = 0; irow < this->_paraV->get_row_size(iat1); irow += 2)
for (int irow = 0; irow < tmp_ap.get_row_size(); irow += 2)
{
for (int icol = 0; icol < this->_paraV->get_col_size(iat2); icol += 2)
for (int icol = 0; icol < tmp_ap.get_col_size(); icol += 2)
{
// catch the 4 spin component value of one orbital pair
tmp[0] = tmp_DMR_pointer[icol + step_trace[0]];
Expand All @@ -577,8 +579,8 @@ void DensityMatrix<std::complex<double>, double>::cal_DMR()
= -tmp[1].imag() + tmp[2].imag(); // (i * (rho_updown - rho_downup)).real()
target_DMR[icol + step_trace[3]] = tmp[0].real() - tmp[3].real();
}
tmp_DMR_pointer += this->_paraV->get_col_size(iat2) * 2;
target_DMR += this->_paraV->get_col_size(iat2) * 2;
tmp_DMR_pointer += tmp_ap.get_col_size() * 2;
target_DMR += tmp_ap.get_col_size() * 2;
}
}
}
Expand Down
34 changes: 17 additions & 17 deletions source/module_hsolver/kernels/cuda/diag_cusolver.cuh
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Original file line number Diff line number Diff line change
Expand Up @@ -21,28 +21,28 @@ class Diag_Cusolver_gvd{
// private variables
//-------------------

cusolverDnHandle_t cusolverH;
cusolverDnHandle_t cusolverH = nullptr;

cusolverEigType_t itype; //problem type: A*x = (lambda)*B*x
cusolverEigMode_t jobz; // compute eigenvalues and eigenvectors.
cublasFillMode_t uplo;
cusolverEigType_t itype = CUSOLVER_EIG_TYPE_1; //problem type: A*x = (lambda)*B*x
cusolverEigMode_t jobz = CUSOLVER_EIG_MODE_NOVECTOR; // compute eigenvalues and eigenvectors.
cublasFillMode_t uplo = CUBLAS_FILL_MODE_LOWER;

int m;
int lda;
int m = 0;
int lda = 0;

double *d_A;
double *d_B;
double *d_work;
double *d_A = nullptr;
double *d_B = nullptr;
double *d_work = nullptr;

cuDoubleComplex *d_A2;
cuDoubleComplex *d_B2;
cuDoubleComplex *d_work2;
cuDoubleComplex *d_A2 = nullptr;
cuDoubleComplex *d_B2 = nullptr;
cuDoubleComplex *d_work2 = nullptr;

double *d_W ;
int *devInfo;
double *d_W = nullptr;
int *devInfo = nullptr;

int lwork;
int info_gpu;
int lwork = 0;
int info_gpu = 0;

// subroutines that are related to initializing the class:
// - init_double : initializing relevant double type data structures and gpu apis' handle and memory
Expand All @@ -55,7 +55,7 @@ class Diag_Cusolver_gvd{
void finalize(); // for recycling the usage of the static class Diag_Cusolver_gvd
public:

int is_init; // For expensive gpu initialization only once when using cusolver for lcao
int is_init = 0; // For expensive gpu initialization only once when using cusolver for lcao

Diag_Cusolver_gvd();
~Diag_Cusolver_gvd();
Expand Down

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