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ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
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ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
|
#include <wf_op.h>
Public Member Functions | |
| void | operator() (const Device *ctx, const int &ik, const int &ntype, const int &nx, const int &ny, const int &nz, const int &rho_nx, const int &rho_ny, const int &rho_nz, const int &npw, const int &npwx, const int &fftny, const int &eigts1_nc, const int &eigts2_nc, const int &eigts3_nc, const int *atom_na, const int *igl2isz, const int *is2fftixy, const FPTYPE &TWO_PI, const FPTYPE *kvec_c, const FPTYPE *atom_tau, std::complex< FPTYPE > *eigts1, std::complex< FPTYPE > *eigts2, std::complex< FPTYPE > *eigts3, std::complex< FPTYPE > *sk) |
| The prestep of the calculation of getvnl for multi device. | |
| void hamilt::cal_sk_op< FPTYPE, Device >::operator() | ( | const Device * | ctx, |
| const int & | ik, | ||
| const int & | ntype, | ||
| const int & | nx, | ||
| const int & | ny, | ||
| const int & | nz, | ||
| const int & | rho_nx, | ||
| const int & | rho_ny, | ||
| const int & | rho_nz, | ||
| const int & | npw, | ||
| const int & | npwx, | ||
| const int & | fftny, | ||
| const int & | eigts1_nc, | ||
| const int & | eigts2_nc, | ||
| const int & | eigts3_nc, | ||
| const int * | atom_na, | ||
| const int * | igl2isz, | ||
| const int * | is2fftixy, | ||
| const FPTYPE & | TWO_PI, | ||
| const FPTYPE * | kvec_c, | ||
| const FPTYPE * | atom_tau, | ||
| std::complex< FPTYPE > * | eigts1, | ||
| std::complex< FPTYPE > * | eigts2, | ||
| std::complex< FPTYPE > * | eigts3, | ||
| std::complex< FPTYPE > * | sk | ||
| ) |
The prestep of the calculation of getvnl for multi device.
Input Parameters
| ctx | - which device this function runs on |
| ik | - the current k point |
| ntype | - the number of atomic type |
| nx | - the first dimension of FFT box |
| ny | - the second dimension of FFT box |
| nz | - the third dimension of FFT box |
| rho_nx | - the first dimension of dense FFT box |
| rho_ny | - the second dimension of dense FFT box |
| rho_nz | - the third dimension of dense FFT box |
| npw | - the number of planewaves of current k point |
| npwx | - the number of planewaves of all k point |
| fftny | - wfc_basis->fftny |
| eigts1_nc | - GlobalC::sf.eigts1.nc |
| eigts2_nc | - GlobalC::sf.eigts2.nc |
| eigts3_nc | - GlobalC::sf.eigts3.nc |
| atom_na | - ucell.atoms[ii].na |
| igl2isz | - wfc_basis->igl2isz_k |
| is2fftixy | - wfc_basis->is2fftixy |
| TWO_PI | - ModuleBase::TWO_PI |
| kvec_c | - GlobalC::kv.kvec_c |
| atom_tau | - ucell.atoms[it].tau |
| eigts1 | - GlobalC::sf.eigts1 |
| eigts2 | - GlobalC::sf.eigts2 |
| eigts3 | - GlobalC::sf.eigts3 |
Output Parameters
| sk | - output results matrix with size ucell.nat * npw |
1.9.8