17 #ifndef ERKALE_ERIDIGEST
18 #define ERKALE_ERIDIGEST
31 virtual void digest(
const std::vector<eripair_t> & shpairs,
size_t ip,
size_t jp,
const std::vector<double> & ints,
size_t ioff)=0;
47 void digest(
const std::vector<eripair_t> & shpairs,
size_t ip,
size_t jp,
const std::vector<double> & ints,
size_t ioff);
49 arma::mat
get_J()
const;
65 void digest(
const std::vector<eripair_t> & shpairs,
size_t ip,
size_t jp,
const std::vector<double> & ints,
size_t ioff);
67 arma::mat
get_K()
const;
83 void digest(
const std::vector<eripair_t> & shpairs,
size_t ip,
size_t jp,
const std::vector<double> & ints,
size_t ioff);
85 arma::cx_mat
get_K()
const;
96 virtual void digest(
const std::vector<eripair_t> & shpairs,
size_t ip,
size_t jp,
dERIWorker & deriw, arma::vec & f)=0;
110 void digest(
const std::vector<eripair_t> & shpairs,
size_t ip,
size_t jp,
dERIWorker & deriw, arma::vec & f);
129 void digest(
const std::vector<eripair_t> & shpairs,
size_t ip,
size_t jp,
dERIWorker & deriw, arma::vec & f);
arma::mat J
Coulomb matrix.
Definition: eri_digest.h:39
arma::mat P
Density matrix.
Definition: eri_digest.h:55
KFDigestor(const arma::mat &P, double kfrac, bool restr)
Construct digestor.
Definition: eri_digest.cpp:477
arma::mat get_J() const
Get output.
Definition: eri_digest.cpp:121
~cxKDigestor()
Destruct digestor.
Definition: eri_digest.cpp:273
void digest(const std::vector< eripair_t > &shpairs, size_t ip, size_t jp, dERIWorker &deriw, arma::vec &f)
Digest integrals.
Definition: eri_digest.cpp:484
virtual ~ForceDigestor()
Destructor.
Definition: eri_digest.cpp:416
Exchange matrix digestor.
Definition: eri_digest.h:53
Coulomb matrix digestor.
Definition: eri_digest.h:35
arma::cx_mat K
Exchange matrix.
Definition: eri_digest.h:75
arma::cx_mat get_K() const
Get output.
Definition: eri_digest.cpp:409
Exchange force digestor.
Definition: eri_digest.h:114
KDigestor(const arma::mat &P)
Construct digestor.
Definition: eri_digest.cpp:125
arma::cx_mat P
Density matrix.
Definition: eri_digest.h:73
double fac
Degeneracy factor.
Definition: eri_digest.h:120
arma::mat K
Exchange matrix.
Definition: eri_digest.h:57
Complex exchange matrix digestor.
Definition: eri_digest.h:71
~KDigestor()
Destruct digestor.
Definition: eri_digest.cpp:129
IntegralDigestor()
Constructor.
Definition: eri_digest.cpp:20
virtual ~IntegralDigestor()
Destructor.
Definition: eri_digest.cpp:23
ForceDigestor()
Constructor.
Definition: eri_digest.cpp:413
arma::mat P
Density matrix.
Definition: eri_digest.h:116
~JDigestor()
Destruct digestor.
Definition: eri_digest.cpp:30
arma::mat P
Density matrix.
Definition: eri_digest.h:102
void digest(const std::vector< eripair_t > &shpairs, size_t ip, size_t jp, dERIWorker &deriw, arma::vec &f)
Digest integrals.
Definition: eri_digest.cpp:425
~KFDigestor()
Destruct digestor.
Definition: eri_digest.cpp:481
Coulomb force digestor.
Definition: eri_digest.h:100
~JFDigestor()
Destruct digestor.
Definition: eri_digest.cpp:422
JFDigestor(const arma::mat &P)
Construct digestor.
Definition: eri_digest.cpp:419
virtual void digest(const std::vector< eripair_t > &shpairs, size_t ip, size_t jp, dERIWorker &deriw, arma::vec &f)=0
Digest derivative block.
Worker for computing electron repulsion integrals.
Definition: eriworker.h:121
void digest(const std::vector< eripair_t > &shpairs, size_t ip, size_t jp, const std::vector< double > &ints, size_t ioff)
Digest integrals.
Definition: eri_digest.cpp:132
void digest(const std::vector< eripair_t > &shpairs, size_t ip, size_t jp, const std::vector< double > &ints, size_t ioff)
Digest integrals.
Definition: eri_digest.cpp:33
void digest(const std::vector< eripair_t > &shpairs, size_t ip, size_t jp, const std::vector< double > &ints, size_t ioff)
Digest integrals.
Definition: eri_digest.cpp:276
JDigestor(const arma::mat &P)
Construct digestor.
Definition: eri_digest.cpp:26
Force digestor.
Definition: eri_digest.h:89
double kfrac
Fraction of exact exchange.
Definition: eri_digest.h:118
cxKDigestor(const arma::cx_mat &P)
Construct digestor.
Definition: eri_digest.cpp:269
Integral digestor.
Definition: eri_digest.h:24
arma::mat get_K() const
Get output.
Definition: eri_digest.cpp:265
arma::mat P
Density matrix.
Definition: eri_digest.h:37
virtual void digest(const std::vector< eripair_t > &shpairs, size_t ip, size_t jp, const std::vector< double > &ints, size_t ioff)=0
Digest integral block.