39#ifndef HEADER_PURIFICATION_SP2
40#define HEADER_PURIFICATION_SP2
50template<
typename MatrixType>
69 this->
info.method = 1;
74 void get_poly(
const int it,
int& poly);
90template<
typename MatrixType>
93 assert((
int)this->
VecPoly.size() > it);
98 real Xtrace = this->
X.trace();
99 real Xsqtrace = this->
Xsq.trace();
120template<
typename MatrixType>
123 assert((
int)this->
VecPoly.size() > it);
124 assert(this->
VecPoly[it] != -1);
129template<
typename MatrixType>
157 this->
X *= (
real)2.0;
158 this->
Xsq += this->
X;
161 this->
Xsq.transfer(this->
X);
165template<
typename MatrixType>
171 real homo_low, homo_upp, lumo_upp, lumo_low;
219template<
typename MatrixType>
229template<
typename MatrixType>
234 int maxit_tmp = maxit_total;
241 int max_size = maxit_total + 1 + 2;
243 this->
VecPoly.resize(max_size, -1);
246 this->
VecGap.resize(max_size, -1);
259 estim_num_iter = this->
maxit;
269 this->
VecGap[0] = 1 - x - y;
273 while (it <= maxit_tmp)
276 if ((x > y) || (it % 2 && (x == y)))
289 this->
VecGap[it] = 1 - x - y;
292 if ((estim_num_iter == -1) &&
293 (x - x * x < epsilon) && (y - y * y < epsilon)
299 maxit_tmp = it + this->additional_iterations;
316 if ( ((estim_num_iter == -1) && (it == maxit_tmp + 1) )
317 || (estim_num_iter > maxit_total))
320 estim_num_iter = this->
maxit;
321 maxit_tmp = maxit_total;
325 this->
VecPoly.resize(maxit_tmp + 1);
326 this->
VecGap.resize(maxit_tmp + 1);
330 for (
int i = 0; i < (int)this->
VecPoly.size(); ++i)
341template<
typename MatrixType>
344 assert((
int)this->
VecPoly.size() > it);
345 assert((
int)this->
VecGap.size() > it);
355template<
typename MatrixType>
359 for (
int i = it; i >= 1; i--)
368 bounds_from_it[2] = bounds_from_it[2] / (1 +
template_blas_sqrt(1 - bounds_from_it[2]));
369 bounds_from_it[3] = bounds_from_it[3] / (1 +
template_blas_sqrt(1 - bounds_from_it[3]));
373 bounds_from_it[0] = bounds_from_it[0] / (1 +
template_blas_sqrt(1 - bounds_from_it[0]));
374 bounds_from_it[1] = bounds_from_it[1] / (1 +
template_blas_sqrt(1 - bounds_from_it[1]));
408template<
typename MatrixType>
437template<
typename MatrixType>
451 for (
int i = 1; i <= it; i++)
457 DDf = 2 * Df * Df + (2 * a) * DDf;
463 DDf = -2 * Df * Df + (2 - 2 * a) * DDf;
Definition puri_info.h:52
real gap
Definition puri_info.h:82
int poly
Definition puri_info.h:81
int check_stopping_criterion_iter
Iteration when to start to check stopping criterion.
Definition purification_general.h:482
VectorTypeReal VecGap
Gap computed using inner homo and lumo bounds on each iteration.
Definition purification_general.h:513
std::vector< real > VectorTypeReal
Definition purification_general.h:123
real gammaStopEstim
Used on the stopping criterion for estimation of eigenvalues from purification.
Definition purification_general.h:503
std::vector< int > VectorTypeInt
Definition purification_general.h:122
int maxit
Maximum number of iterations.
Definition purification_general.h:481
NormType normPuriStopCrit
Norm used in the stopping criterion Can be mat::frobNorm, mat::mixedNorm, or mat::euclNorm.
Definition purification_general.h:492
IntervalType homo_bounds
(1-homo) bounds for Xi in iteration i
Definition purification_general.h:531
static real get_epsilon()
Get machine epsilon.
Definition purification_general.h:196
MatrixType Xsq
Matrix X^2.
Definition purification_general.h:132
ergo_real real
Definition purification_general.h:119
PurificationGeneral()
Definition purification_general.h:135
PuriInfo info
Fill in during purification with useful information.
Definition purification_general.h:128
VectorTypeInt VecPoly
Polynomials computed in the function estimated_number_of_iterations() VecPoly[i] = 1 if we use X=X^2 ...
Definition purification_general.h:508
IntervalType lumo_bounds
Lumo bounds for Xi in iteration i.
Definition purification_general.h:532
intervalType IntervalType
Definition purification_general.h:120
int additional_iterations
Do a few more iterations after convergence.
Definition purification_general.h:479
MatrixType X
Matrix X.
Definition purification_general.h:130
int nocc
Number of occupied orbitals.
Definition purification_general.h:484
mat::normType NormType
Definition purification_general.h:121
void set_init_params()
Definition purification_sp2.h:66
void apply_inverse_poly_vector(const int it, VectorTypeReal &bounds_from_it)
Definition purification_sp2.h:356
real apply_poly(const int it, real x)
Definition purification_sp2.h:410
real compute_derivative(const int it, real x, real &DDf)
Definition purification_sp2.h:439
PurificationGeneral< MatrixType >::NormType NormType
Definition purification_sp2.h:57
void return_constant_C(const int it, real &Cval)
Definition purification_sp2.h:220
PurificationGeneral< MatrixType >::real real
Definition purification_sp2.h:55
PurificationGeneral< MatrixType >::IntervalType IntervalType
Definition purification_sp2.h:56
void save_other_iter_info(IterationInfo &iter_info, int it)
Definition purification_sp2.h:342
PurificationGeneral< MatrixType >::VectorTypeReal VectorTypeReal
Definition purification_sp2.h:60
generalVector VectorType
Definition purification_sp2.h:62
void get_poly(const int it, int &poly)
Definition purification_sp2.h:121
void set_poly(const int it)
Definition purification_sp2.h:91
Purification_sp2()
Definition purification_sp2.h:64
void estimate_number_of_iterations(int &numit)
Definition purification_sp2.h:230
void purify_X(const int it)
Definition purification_sp2.h:130
PurificationGeneral< MatrixType >::VectorTypeInt VectorTypeInt
Definition purification_sp2.h:59
void purify_bounds(const int it)
Definition purification_sp2.h:166
#define C_SP2
Constant used on the stopping criterion for the SP2 method.
Definition constants.h:42
ergo_real real
Definition test.cc:46
mat::VectorGeneral< ergo_real, Vectorrr > generalVector
Definition matrix_typedefs.h:76
@ frobNorm
Definition matInclude.h:139
void do_output(int logCategory, int logArea, const char *format,...)
Definition output.cc:53
#define LOG_AREA_DENSFROMF
Definition output.h:61
#define LOG_CAT_INFO
Definition output.h:49
Recursive density matrix expansion (or density matrix purification).
intervalType IntervalType
Definition random_matrices.h:71
symmMatrix MatrixType
Definition recexp_diag_test.cc:66
Treal template_blas_sqrt(Treal x)
Treal template_blas_fabs(Treal x)