ccsd_approximations.h File Reference
#include "TiledArray/conversions/vector_of_arrays.h"
#include "mpqc/chemistry/qc/lcao/cc/ccsd_intermediates.h"
#include "mpqc/chemistry/qc/lcao/cc/ccsd_r1_r2.h"
#include "mpqc/chemistry/qc/lcao/integrals/direct_task_integrals.h"
#include "mpqc/math/external/tiledarray/device_tile.h"
#include "mpqc/math/external/tiledarray/tiledarray.h"
Include dependency graph for ccsd_approximations.h:
This graph shows which files directly or indirectly include this file:
Namespaces | |
mpqc | |
The top-level namespace for all Massively Parallel Quantum Chemistry package. | |
mpqc::lcao | |
mpqc::lcao::cc | |
Functions | |
template<typename Array > | |
Array | mpqc::lcao::cc::compute_approx_r2 (const Array &t1, const Array &t2, const Array &tau, Integrals< Array > &ints) |
this file contains functions to compute approximate spin-adapted closed-shell CCSD t2 amplitude equation More... | |
template<typename Array > | |
Array | mpqc::lcao::cc::compute_approx_r2_df (const Array &t1, const Array &t2, const Array &tau, Integrals< Array > &ints) |
template<typename Array > | |
Array | mpqc::lcao::cc::compute_cs_ccsd_r2_cp4_blocks (const Array &t1, const Array &t2, const Array &tau, Integrals< Array > &ints) |
template<typename Array > | |
Array | mpqc::lcao::cc::compute_rpa_r2 (const Array &t1, const Array &t2, const Array &tau, Integrals< Array > &ints) |
template<typename Array > | |
Array | mpqc::lcao::cc::compute_ccd_r2 (const Array &t1, const Array &t2, const Array &tau, Integrals< Array > &ints) |
CCD residual from DOI 10.1021/ct100584w. More... | |