Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::CDJK Class Reference

#include <jk.h>

Inheritance diagram for psi::CDJK:
psi::DFJK psi::JK

Public Member Functions

 CDJK (std::shared_ptr< BasisSet > primary, double cholesky_tolerance)
 
virtual ~CDJK ()
 Destructor. More...
 
- Public Member Functions inherited from psi::DFJK
 DFJK (std::shared_ptr< BasisSet > primary, std::shared_ptr< BasisSet > auxiliary)
 
virtual ~DFJK ()
 Destructor. More...
 
virtual SharedVector iaia (SharedMatrix Ci, SharedMatrix Ca)
 
void set_condition (double condition)
 
void set_unit (unsigned int unit)
 
void set_df_ints_io (const std::string &val)
 
void set_df_ints_num_threads (int val)
 
- Public Member Functions inherited from psi::JK
 JK (std::shared_ptr< BasisSet > primary)
 
virtual ~JK ()
 Destructor. More...
 
void set_allow_desymmetrization (bool t_f)
 
void set_cutoff (double cutoff)
 
void set_memory (unsigned long int memory)
 
void set_omp_nthread (int omp_nthread)
 
void set_print (int print)
 Print flag (defaults to 1) More...
 
void set_debug (int debug)
 Debug flag (defaults to 0) More...
 
void set_bench (int bench)
 Bench flag (defaults to 0) More...
 
void set_do_J (bool do_J)
 
void set_do_K (bool do_K)
 
void set_do_wK (bool do_wK)
 
void set_omega (double omega)
 
void initialize ()
 
void compute ()
 
void finalize ()
 
std::vector< SharedMatrix > & C_left ()
 
std::vector< SharedMatrix > & C_right ()
 
const std::vector< SharedMatrix > & J () const
 
const std::vector< SharedMatrix > & K () const
 
const std::vector< SharedMatrix > & wK () const
 
const std::vector< SharedMatrix > & D () const
 

Protected Member Functions

virtual bool is_core ()
 
virtual void initialize_JK_core ()
 
virtual void initialize_JK_disk ()
 
virtual void manage_JK_core ()
 
virtual void print_header () const
 
- Protected Member Functions inherited from psi::DFJK
virtual bool C1 () const
 Do we need to backtransform to C1 under the hood? More...
 
virtual void preiterations ()
 Setup integrals, files, etc. More...
 
virtual void compute_JK ()
 Compute J/K for current C/D. More...
 
virtual void postiterations ()
 Delete integrals, files, etc. More...
 
void common_init ()
 Common initialization. More...
 
bool is_core () const
 
unsigned long int memory_temp () const
 
int max_rows () const
 
int max_nocc () const
 
void initialize_temps ()
 
void free_temps ()
 
void initialize_w_temps ()
 
void free_w_temps ()
 
virtual void manage_JK_disk ()
 
virtual void block_J (double **Qmnp, int naux)
 
virtual void block_K (double **Qmnp, int naux)
 
virtual void initialize_wK_core ()
 
virtual void initialize_wK_disk ()
 
virtual void manage_wK_core ()
 
virtual void manage_wK_disk ()
 
virtual void block_wK (double **Qlmnp, double **Qrmnp, int naux)
 
virtual void rebuild_wK_disk ()
 
- Protected Member Functions inherited from psi::JK
void compute_D ()
 Build the pseudo-density D_, before compute_JK() More...
 
void USO2AO ()
 Transform current C_left_/C_right_/D_ to C_left_ao_/C_right_ao_/D_ao_, before compute_JK() More...
 
void AO2USO ()
 Transform finished J_ao_/K_ao_ to J_/K_, after compute_JK() More...
 
void allocate_JK ()
 Allocate J_/K_ should we be using SOs. More...
 
void common_init ()
 
unsigned long int memory_overhead () const
 Memory (doubles) used to hold J/K/wK/C/D and ao versions, at current moment. More...
 

Protected Attributes

long int ncholesky_
 
double cholesky_tolerance_
 
- Protected Attributes inherited from psi::DFJK
std::shared_ptr< BasisSetauxiliary_
 Auxiliary basis set. More...
 
std::shared_ptr< PSIOpsio_
 PSIO object. More...
 
std::string df_ints_io_
 Cache action for three-index integrals. More...
 
int df_ints_num_threads_
 Number of threads for DF integrals. More...
 
double condition_
 Condition cutoff in fitting metric, defaults to 1.0E-12. More...
 
unsigned int unit_
 File number for (Q|mn) tensor. More...
 
bool is_core_
 Core or disk? More...
 
int max_rows_
 Maximum number of rows to handle at a time. More...
 
int max_nocc_
 Maximum number of nocc in C vectors. More...
 
std::shared_ptr< ERISievesieve_
 Sieve, must be static throughout the life of the object. More...
 
SharedMatrix Qmn_
 Main (Q|mn) Tensor (or chunk for disk-based) More...
 
SharedMatrix Qlmn_
 (Q|P)^-1 (P|mn) for wK (or chunk for disk-based) More...
 
SharedMatrix Qrmn_
 (Q|w|mn) for wK (or chunk for disk-based) More...
 
std::shared_ptr< VectorJ_temp_
 
std::shared_ptr< VectorD_temp_
 
std::shared_ptr< Vectord_temp_
 
SharedMatrix E_left_
 
SharedMatrix E_right_
 
std::vector< SharedMatrixC_temp_
 
std::vector< SharedMatrixQ_temp_
 
- Protected Attributes inherited from psi::JK
int print_
 Print flag, defaults to 1. More...
 
int debug_
 Debug flag, defaults to 0. More...
 
int bench_
 Bench flag, defaults to 0. More...
 
unsigned long int memory_
 Memory available, in doubles, defaults to 256 MB (32 M doubles) More...
 
int omp_nthread_
 Number of OpenMP threads (defaults to 1 in no OpenMP, Process::environment.get_n_threads() otherwise) More...
 
double cutoff_
 Integral cutoff (defaults to 0.0) More...
 
bool allow_desymmetrization_
 Whether to all desymmetrization, for cases when it's already been performed elsewhere. More...
 
bool do_J_
 Do J matrices? Defaults to true. More...
 
bool do_K_
 Do K matrices? Defaults to true. More...
 
bool do_wK_
 Do wK matrices? Defaults to false. More...
 
double omega_
 Omega, defaults to 0.0. More...
 
bool lr_symmetric_
 Left-right symmetric? Determined in each call of compute() More...
 
std::vector< SharedMatrixC_left_
 Pseudo-occupied C matrices, left side. More...
 
std::vector< SharedMatrixC_right_
 Pseudo-occupied C matrices, right side. More...
 
std::vector< SharedMatrixD_
 Pseudo-density matrices $D_{ls}=C_{li}^{left}C_{si}^{right}$. More...
 
std::vector< SharedMatrixJ_
 J matrices: $J_{mn}=(mn|ls)C_{li}^{left}C_{si}^{right}$. More...
 
std::vector< SharedMatrixK_
 K matrices: $K_{mn}=(ml|ns)C_{li}^{left}C_{si}^{right}$. More...
 
std::vector< SharedMatrixwK_
 wK matrices: $K_{mn}(\omega)=(ml|\omega|ns)C_{li}^{left}C_{si}^{right}$ More...
 
std::shared_ptr< BasisSetprimary_
 Primary basis set. More...
 
SharedMatrix AO2USO_
 AO2USO transformation matrix. More...
 
std::vector< SharedMatrixC_left_ao_
 Pseudo-occupied C matrices, left side. More...
 
std::vector< SharedMatrixC_right_ao_
 Pseudo-occupied C matrices, right side. More...
 
std::vector< SharedMatrixD_ao_
 Pseudo-density matrices. More...
 
std::vector< SharedMatrixJ_ao_
 J matrices: J_mn = (mn|ls) C_li^left C_si^right. More...
 
std::vector< SharedMatrixK_ao_
 K matrices: K_mn = (ml|ns) C_li^left C_si^right. More...
 
std::vector< SharedMatrixwK_ao_
 wK matrices: wK_mn = (ml|w|ns) C_li^left C_si^right More...
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::JK
static std::shared_ptr< JKbuild_JK (std::shared_ptr< BasisSet > primary, std::shared_ptr< BasisSet > auxiliary, Options &options)
 
static std::shared_ptr< JKbuild_JK (std::shared_ptr< BasisSet > primary, std::shared_ptr< BasisSet > auxiliary, Options &options, std::string jk_type)
 

Detailed Description

Class CDJK

JK implementation using cholesky decomposition technology

Constructor & Destructor Documentation

psi::CDJK::CDJK ( std::shared_ptr< BasisSet primary,
double  cholesky_tolerance 
)
Parameters
primaryprimary basis set for this system. AO2USO transforms will be built with the molecule contained in this basis object, so the incoming C matrices must have the same spatial symmetry structure as this molecule
cholesky_tolerancetolerance for cholesky decomposition.
psi::CDJK::~CDJK ( )
virtual

Destructor.

Member Function Documentation

void psi::CDJK::initialize_JK_core ( )
protectedvirtual

If user asks to read integrals from disk, just read them from disk. Qmn is only storing upper triangle. Ugur needs ncholesky_ in NAUX (SCF), but it can also be read from disk

If user does not want to read from disk, recompute the cholesky integrals

Kinda silly to check for memory after you perform CD. Most likely redundant as cholesky also checks for memory.

Reimplemented from psi::DFJK.

void psi::CDJK::initialize_JK_disk ( )
protectedvirtual

Reimplemented from psi::DFJK.

virtual bool psi::CDJK::is_core ( )
inlineprotectedvirtual
void psi::CDJK::manage_JK_core ( )
protectedvirtual

Reimplemented from psi::DFJK.

void psi::CDJK::print_header ( ) const
protectedvirtual

Print header information regarding JK type on output file

Reimplemented from psi::DFJK.

Member Data Documentation

double psi::CDJK::cholesky_tolerance_
protected
long int psi::CDJK::ncholesky_
protected

The documentation for this class was generated from the following files: