RI three-centre tensor of the DFT code, B_P,mu nu = sum_Q V^-1/2_PQ (Q|mu nu). More...
#include <threecenter.h>
Classes | |
| struct | Run |
Public Member Functions | |
| void | Fill (const AOBasis &auxbasis, const AOBasis &dftbasis, double pair_threshold=0.0, Index build_columns=kBuildColumns) |
| Index | size () const |
| Number of aux functions. | |
| Index | basissize () const |
| Number of basis functions. | |
| Eigen::MatrixXd | FullMatrix (Index P) const |
| B_P as a full symmetric matrix, zero for the dropped pairs. | |
| void | FillFullMatrix (Index P, Eigen::MatrixXd &full) const |
| Eigen::VectorXd | PackWeighted (const Eigen::MatrixXd &full) const |
| Eigen::MatrixXd | Unpack (const Eigen::VectorXd &packed) const |
| const Eigen::MatrixXd & | Data () const |
| The stored tensor, one column per aux function. | |
| Index | StoredPairs () const |
| Stored pairs (nu <= mu) and all pairs N(N+1)/2. | |
| Index | AllPairs () const |
| double | MetricSeconds () const |
| Public Member Functions inherited from votca::xtp::TCMatrix | |
| TCMatrix ()=default | |
| virtual | ~TCMatrix ()=default |
| TCMatrix (const TCMatrix &)=default | |
| TCMatrix (TCMatrix &&)=default | |
| TCMatrix & | operator= (const TCMatrix &)=default |
| TCMatrix & | operator= (TCMatrix &&)=default |
| Index | Removedfunctions () const |
Private Member Functions | |
| std::vector< std::vector< Index > > | SignificantPairs (const AOBasis &dftbasis, const Eigen::MatrixXd &metric, double pair_threshold) const |
| void | SetupLayout (const AOBasis &dftbasis, const std::vector< std::vector< Index > > &kept) |
Private Attributes | |
| Eigen::MatrixXd | data_ |
| std::vector< Run > | runs_ |
| std::vector< Index > | col_offset_ |
| Index | basissize_ = 0 |
| double | metric_seconds_ = 0.0 |
Static Private Attributes | |
| static constexpr Index | kBuildColumns = 512 |
Additional Inherited Members | |
| Public Types inherited from votca::xtp::TCMatrix | |
| enum class | SpinChannel { Alpha , Beta } |
| Protected Attributes inherited from votca::xtp::TCMatrix | |
| Index | removedfunctions_ = 0 |
| Eigen::MatrixXd | inv_sqrt_ |
Detailed Description
RI three-centre tensor of the DFT code, B_P,mu nu = sum_Q V^-1/2_PQ (Q|mu nu).
Only the significant basis-function pairs are stored. A shell pair (a,b) is kept if the Schwarz bound of its three-centre integrals, max_P sqrt((P|P)) sqrt((ab|ab)), reaches the pair threshold; the integrals of the dropped pairs are smaller than the threshold. As V^-1/2 only mixes the aux index, the dropped pairs are the same for every aux function. Threshold 0 keeps every pair.
Storage: one column of data_ per aux function, holding the kept (nu, mu) with nu <= mu, column mu after column mu-1 (upper triangle, column-major).
Definition at line 74 of file threecenter.h.
Member Function Documentation
◆ AllPairs()
|
inline |
Definition at line 109 of file threecenter.h.
◆ basissize()
|
inline |
Number of basis functions.
Definition at line 84 of file threecenter.h.
◆ Data()
|
inline |
The stored tensor, one column per aux function.
Definition at line 105 of file threecenter.h.
◆ Fill()
| void votca::xtp::TCMatrix_dft::Fill | ( | const AOBasis & | auxbasis, |
| const AOBasis & | dftbasis, | ||
| double | pair_threshold = 0.0, | ||
| Index | build_columns = kBuildColumns ) |
build_columns: pair columns one thread builds at a time (see kBuildColumns); only changes the memory and work split, not the result.
Definition at line 504 of file libint2_calls.cc.
◆ FillFullMatrix()
| void votca::xtp::TCMatrix_dft::FillFullMatrix | ( | Index | P, |
| Eigen::MatrixXd & | full ) const |
Writes B_P into full (basissize x basissize). The entries of dropped pairs are not written: full must hold zeros there, as it does when the same buffer is reused for all aux functions.
Definition at line 319 of file threecenter.cc.
◆ FullMatrix()
| Eigen::MatrixXd votca::xtp::TCMatrix_dft::FullMatrix | ( | Index | P | ) | const |
B_P as a full symmetric matrix, zero for the dropped pairs.
Definition at line 329 of file threecenter.cc.
◆ MetricSeconds()
|
inline |
Definition at line 111 of file threecenter.h.
◆ PackWeighted()
| Eigen::VectorXd votca::xtp::TCMatrix_dft::PackWeighted | ( | const Eigen::MatrixXd & | full | ) | const |
Packs the lower triangle of a matrix into the stored pair layout, off-diagonal entries counted twice, so that for symmetric D PackWeighted(D).dot(data column P) = sum_{mu nu} B_P,mu nu D_mu nu. Like Symmetric_Matrix(full), the upper triangle is not read.
Definition at line 335 of file threecenter.cc.
◆ SetupLayout()
|
private |
Definition at line 286 of file threecenter.cc.
◆ SignificantPairs()
|
private |
Kept shells of the pairs (a, b) with b <= a, for each shell a, in increasing order; a itself is always kept.
Definition at line 457 of file libint2_calls.cc.
◆ size()
|
inline |
Number of aux functions.
Definition at line 82 of file threecenter.h.
◆ StoredPairs()
|
inline |
Stored pairs (nu <= mu) and all pairs N(N+1)/2.
Definition at line 108 of file threecenter.h.
◆ Unpack()
| Eigen::MatrixXd votca::xtp::TCMatrix_dft::Unpack | ( | const Eigen::VectorXd & | packed | ) | const |
Inverse layout map without weights: symmetric matrix from a packed vector, zero for the dropped pairs.
Definition at line 348 of file threecenter.cc.
Member Data Documentation
◆ basissize_
|
private |
Definition at line 135 of file threecenter.h.
◆ col_offset_
|
private |
Definition at line 134 of file threecenter.h.
◆ data_
|
private |
Definition at line 131 of file threecenter.h.
◆ kBuildColumns
|
staticconstexprprivate |
Upper bound for the pair columns that one thread builds at a time: the transient memory of Fill is two such blocks of aux size per thread.
Definition at line 140 of file threecenter.h.
◆ metric_seconds_
|
private |
Definition at line 136 of file threecenter.h.
◆ runs_
|
private |
Definition at line 132 of file threecenter.h.
The documentation for this class was generated from the following files:
- xtp/include/votca/xtp/threecenter.h
- xtp/src/libxtp/libint2_calls.cc
- xtp/src/libxtp/threecenter.cc
