VMPS++
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Definition at line 127 of file GreenPropagator.h.
#include <GreenPropagator.h>
Public Member Functions | |
GreenPropagator () | |
GreenPropagator (string label_input, double tmax_input, int Nt_input, int Ns_input=1, double wmin_input=-10., double wmax_input=10., int Nw_input=501, Q_RANGE Q_RANGE_CHOICE_input=MPI_PPI, int Nq_input=501, GREEN_INTEGRATION GREENINT=OOURA) | |
void | set_Lcell (int Lcell_input) |
GreenPropagator (string label_input, int Lcell_input, double tmax_input, const MatrixXcd &Gtx_input, GREEN_INTEGRATION GREENINT=OOURA) | |
GreenPropagator (string label_input, int Lcell_input, int Ncells_input, int Ns_input, double tmax_input, const vector< vector< MatrixXcd > > &Gtx_input, Q_RANGE Q_RANGE_CHOICE_input=MPI_PPI, int Nq_input=501, GREEN_INTEGRATION GREENINT=OOURA) | |
GreenPropagator (string label_input, int Lcell_input, int Ncells_input, int Ns_input, double tmax_input, const vector< string > &files, Q_RANGE Q_RANGE_CHOICE_input=MPI_PPI, int Nq_input=501, GREEN_INTEGRATION GREENINT=OOURA) | |
void | compute_cell (const Hamiltonian &H, const vector< Mps< Symmetry, complex< double > > > &OxPhiBra, const vector< Mps< Symmetry, complex< double > > > &OxPhiKet, double Eg, bool TIME_FORWARDS=true, bool COUNTERPROPAGATE=true, int x0=0) |
void | compute_one (int j0, const Hamiltonian &H, const vector< Mps< Symmetry, complex< double > > > &OxPhi, double Eg, bool TIME_FORWARDS=true) |
void | compute_thermal_cell (const Hamiltonian &H, const vector< Mpo< Symmetry, MpoScalar > > &Odag, const Mps< Symmetry, complex< double > > &Phi, vector< Mps< Symmetry, complex< double > > > &OxPhi0, bool TIME_FORWARDS) |
void | recalc_FTw (double wmin_new, double wmax_new, int Nw_new=501) |
void | recalc_FTwCell (double wmin_new, double wmax_new, int Nw_new=501, bool TRANSPOSE=false) |
void | set_measurement (const vector< Mpo< Symmetry, MpoScalar > > &Measure_input, int Lcell, int measure_interval_input=10, string measure_name_input="M", string measure_subfolder_input=".") |
void | save (bool IGNORE_TX=false) const |
void | save_GtqCell () const |
double | integrate_Glocw_cell (double mu, int Nint=1000) |
MatrixXcd | get_Gtx () const |
vector< vector< MatrixXcd > > | get_GtxCell () const |
vector< VectorXcd > | get_GlocwCell () const |
void | set_verbosity (DMRG::VERBOSITY::OPTION VERBOSITY) |
ArrayXcd | FTloc_tw (const VectorXcd &Gloct, const ArrayXd &wvals) |
void | set_OxPhiFull (const vector< Mps< Symmetry, complex< double > > > &OxPhiFull_input) |
void | set_Qmulti (int NQ_input) |
string | INTinfo () const |
string | xinfo () const |
string | qinfo () const |
string | tinfo () const |
string | winfo () const |
string | xt_info () const |
string | xtINTqw_info () const |
string | xtq_info () const |
void | print_starttext () const |
void | set_tol_DeltaS (double x) |
void | set_lim_Nsv (size_t x) |
void | set_tol_compr (double x) |
void | set_h_ooura (double x) |
void | set_log (string logfolder_input="./") |
void | set_dLphys (int x) |
vector< vector< MatrixXcd > > | get_GwqCell () const |
void | FTcell_xq (bool TRANSPOSE=false) |
void | set_Oshift (vector< MpoScalar > Oshift_input) |
Public Attributes | |
ArrayXd | ncell |
double | mu = std::nan("0") |
bool | USE_QAWO = false |
Private Member Functions | |
void | calc_Green (const int &tindex, const complex< double > &phase, const vector< Mps< Symmetry, complex< double > > > &OxPhi, const Mps< Symmetry, complex< double > > &Psi) |
void | calc_GreenCell (const int &tindex, const complex< double > &phase, const vector< Mps< Symmetry, complex< double > > > &OxPhi, const vector< Mps< Symmetry, complex< double > > > &Psi, int x0=0) |
void | calc_GreenCell (const int &tindex, const complex< double > &phase, const std::array< vector< Mps< Symmetry, complex< double > > >, 2 > &Psi) |
void | calc_Green_thermal (const int &tindex, const vector< Mpo< Symmetry, MpoScalar > > &Ox, const Mps< Symmetry, complex< double > > &Phi, const Mps< Symmetry, complex< double > > &Psi) |
void | calc_GreenCell_thermal (const int &tindex, const vector< Mpo< Symmetry, MpoScalar > > &Ox, const vector< Mps< Symmetry, complex< double > > > &Psi) |
void | calc_intweights () |
void | make_xarrays (int Lhetero_input, int Lcell_input, int Ncells_input, int Ns=1, bool PRINT=false) |
void | set_qlims (Q_RANGE CHOICE) |
void | propagate_cell (int x0, const Hamiltonian &H, const vector< Mps< Symmetry, complex< double > > > &OxPhi, double Eg, bool TIME_FORWARDS=true) |
void | propagate_one (int j0, const Hamiltonian &H, const vector< Mps< Symmetry, complex< double > > > &OxPhi, double Eg, bool TIME_FORWARDS=true) |
void | counterpropagate_cell (const Hamiltonian &H, const vector< Mps< Symmetry, complex< double > > > &OxPhiBra, const vector< Mps< Symmetry, complex< double > > > &OxPhiKet, double Eg, bool TIME_FORWARDS=true) |
void | propagate_thermal_cell (const Hamiltonian &H, const vector< Mpo< Symmetry, MpoScalar > > &Ox, Mps< Symmetry, complex< double > > Phi, vector< Mps< Symmetry, complex< double > > > &OxPhi0, bool TIME_FORWARDS) |
void | FT_tw (const MatrixXcd &Gtq, MatrixXcd &Gwq, VectorXcd &G0q, VectorXcd &Glocw) |
void | FTcell_tw () |
void | FTcellww_xq (bool TRANSPOSE=false) |
void | FTcellxx_tw () |
void | FTxx_tw (const MatrixXcd &Gtx, MatrixXcd &Gwx, VectorXcd &G0x, VectorXcd &Glocw) |
void | measure_wavepacket (const Mps< Symmetry, complex< double > > &Psi, double tval, int i=0) |
void | save_log (int i, int tindex, double tval, const Mps< Symmetry, complex< double > > &Psi, const TDVPPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar, Mps< Symmetry, complex< double > > > &TDVP, const EntropyObserver< Mps< Symmetry, complex< double > > > &Sobs, const vector< bool > &TWO_SITE) |
Private Attributes | |
string | label |
int | Nt |
int | Nw |
int | Nq |
int | NQ = 0 |
double | tmax |
double | wmin |
double | wmax |
double | qmin |
double | qmax |
Q_RANGE | Q_RANGE_CHOICE = MPI_PPI |
int | Lhetero |
int | Lcell |
int | Ncells |
int | Ns |
int | dLphys = 1 |
int | j0 = -1 |
double | tol_compr = 1e-4 |
double | tol_Lanczos = 1e-7 |
double | tol_DeltaS = 1e-3 |
size_t | lim_Nsv = 500ul |
double | h_ooura = 0.001 |
GREEN_INTEGRATION | GREENINT_CHOICE = OOURA |
bool | SAVE_LOG = false |
DMRG::VERBOSITY::OPTION | CHOSEN_VERBOSITY = DMRG::VERBOSITY::HALFSWEEPWISE |
ArrayXd | tvals |
ArrayXd | weights |
ArrayXd | tsteps |
bool | TIME_FORWARDS |
vector< double > | xvals |
vector< int > | xinds |
vector< int > | dcell |
vector< int > | icell |
vector< int > | dcellFT |
vector< Mps< Symmetry, complex< double > > > | OxPhiFull |
vector< MpoScalar > | Oshift |
MatrixXcd | Gtx |
MatrixXcd | Gwx |
MatrixXcd | Gtq |
MatrixXcd | Gwq |
VectorXcd | Gloct |
VectorXcd | Glocw |
VectorXcd | G0q |
VectorXcd | G0x |
vector< MatrixXcd > | GtxQmulti |
vector< MatrixXcd > | GtqQmulti |
vector< MatrixXcd > | GwqQmulti |
vector< VectorXcd > | GloctQmulti |
vector< VectorXcd > | GlocwQmulti |
vector< VectorXcd > | G0qQmulti |
vector< vector< MatrixXcd > > | GtxCell |
vector< vector< MatrixXcd > > | GwxCell |
vector< vector< MatrixXcd > > | GtqCell |
vector< vector< MatrixXcd > > | GwqCell |
vector< vector< VectorXcd > > | G0qCell |
vector< vector< VectorXcd > > | G0xCell |
vector< VectorXcd > | GloctCell |
vector< VectorXcd > | GlocwCell |
vector< Mpo< Symmetry, MpoScalar > > | Measure |
int | measure_interval |
string | measure_name |
string | measure_subfolder |
vector< MatrixXd > | Measurement |
GreenPropagatorLog | log |
string | logfolder = "./" |
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Definition at line 131 of file GreenPropagator.h.
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label_input | : prefix for saved files (e.g. type of Green's function, Hamiltonian parameters) |
tmax_input | : maximal propagation time |
Nt_input | : amount of time steps; the optimal number seems to be such that the average timestep is below 0.1 |
wmin_input | : minimal frequency for Fourier transform |
wmax_input | : maximal frequency for Fourier transform |
Nw_input | : amount of frequency points |
Q_RANGE_CHOICE_input | : choose the q-range (-π to π, 0 to 2π) |
Nq_input | : amount of momentum points (Note: the first point is repeated at the output) |
GAUSSINT | : if true , compute Gaussian integration weights for the cutoff function |
Definition at line 145 of file GreenPropagator.h.
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Reads G(t,x) from a matrix, so that G(ω,q) can be recalculated.
label_input | : prefix for saved files (e.g. type of Green's function, Hamiltonian parameters) |
Lcell_input | : unit cell length |
Ncells_input | : number of unit cells |
tmax_input | : maximal propagation time |
Gtx_input | : input of complex G(ω,q) |
Q_RANGE_CHOICE_input | : choose the q-range (-π to π, 0 to 2π) |
GAUSSINT | : if true , compute Gaussian integration weights for the cutoff function |
Definition at line 180 of file GreenPropagator.h.
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Reads G(t,x) with unit cell resolution from array input, so that G(ω,q) can be recalculated.
label_input | : prefix for saved files (e.g. type of Green's function) |
tmax_input | : maximal propagation time |
Gtx_input | : input of complex G(ω,q) |
Q_RANGE_CHOICE_input | : choose the q-range (-π to π, 0 to 2π) |
Nq_input | : amount of momentum points (Note: the first point is repeated at the output) |
GAUSSINT | : if true , compute Gaussian integration weights for the cutoff function |
Definition at line 215 of file GreenPropagator.h.
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Reads G(t,x) with unit cell resolution from file, so that G(ω,q) can be recalculated.
label_input | : prefix for saved files (e.g. type of Green's function) |
Lcell_input | : unit cell length |
Ncells_input | : number of unit cells |
tmax_input | : maximal propagation time |
files | : input vector of files, a sum is performed over all data |
Q_RANGE_CHOICE_input | : choose the q-range (-π to π, 0 to 2π) |
Nq_input | : amount of momentum points (Note: the first point is repeated at the output) |
GAUSSINT | : if true , compute Gaussian integration weights for the cutoff function |
Definition at line 321 of file GreenPropagator.h.
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Definition at line 1679 of file GreenPropagator.h.
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Definition at line 1799 of file GreenPropagator.h.
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Definition at line 1744 of file GreenPropagator.h.
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Definition at line 1828 of file GreenPropagator.h.
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Definition at line 1993 of file GreenPropagator.h.
void GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::compute_cell | ( | const Hamiltonian & | H, |
const vector< Mps< Symmetry, complex< double > > > & | OxPhiBra, | ||
const vector< Mps< Symmetry, complex< double > > > & | OxPhiKet, | ||
double | Eg, | ||
bool | TIME_FORWARDS = true , |
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bool | COUNTERPROPAGATE = true , |
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int | x0 = 0 |
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Computes the Green's function G(t,x).
H | : Hamiltonian of heterogenic section |
OxPhi | : vector with all local excitations |
OxPhi0 | : starting state where the local excitation is located |
Eg | : ground-state energy |
TIME_FORWARDS | : For photoemission, set to false . For inverse photoemission, set to true . Computes the Green's function G(t,x) using counterpropagations forward and backward in time on the unit cell. Optimal when run with 2*Lcell threads. |
H | : Hamiltonian of heterogenic section |
OxPhi | : vector with all local excitations |
Eg | : ground-state energy |
TIME_FORWARDS | : For photoemission, set to false . For inverse photoemission, set to true . |
COUNTERPROPAGATE | : If true , use the more efficient propagations forwards and backwards in time (not for finite MPS) |
Definition at line 941 of file GreenPropagator.h.
void GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::compute_one | ( | int | j0, |
const Hamiltonian & | H, | ||
const vector< Mps< Symmetry, complex< double > > > & | OxPhi, | ||
double | Eg, | ||
bool | TIME_FORWARDS = true |
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Definition at line 1147 of file GreenPropagator.h.
void GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::compute_thermal_cell | ( | const Hamiltonian & | H, |
const vector< Mpo< Symmetry, MpoScalar > > & | Odag, | ||
const Mps< Symmetry, complex< double > > & | Phi, | ||
vector< Mps< Symmetry, complex< double > > > & | OxPhi0, | ||
bool | TIME_FORWARDS | ||
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Definition at line 1457 of file GreenPropagator.h.
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Definition at line 1279 of file GreenPropagator.h.
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Definition at line 2234 of file GreenPropagator.h.
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Definition at line 2442 of file GreenPropagator.h.
void GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::FTcell_xq | ( | bool | TRANSPOSE = false | ) |
Definition at line 2097 of file GreenPropagator.h.
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Definition at line 2181 of file GreenPropagator.h.
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Definition at line 2537 of file GreenPropagator.h.
ArrayXcd GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::FTloc_tw | ( | const VectorXcd & | Gloct, |
const ArrayXd & | wvals | ||
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Fourier transform G(ω,x)→G(ω,q) when system is supposed to be translationally invariant despite a unit cell.
TW_FIRST_XQ_SECOND | if true, transform first t->ω, then x->q (usually faster because Nx<<Nq) |
Definition at line 2633 of file GreenPropagator.h.
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Definition at line 2333 of file GreenPropagator.h.
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Definition at line 457 of file GreenPropagator.h.
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Definition at line 453 of file GreenPropagator.h.
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Definition at line 455 of file GreenPropagator.h.
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Definition at line 494 of file GreenPropagator.h.
double GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::integrate_Glocw_cell | ( | double | mu, |
int | Nint = 1000 |
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Integrates the QDOS up to a given chemical potential μ (or the Fermi energy, since T=0). Can be used to find the right μ which gives the chosen filling n.
mu | : chemical potential, upper integration limit |
Nint | : amount of Gauss-Legendre integration points Integrates the QDOS up to a given chemical potential μ for the unit cell. The total integral is normalized . |
mu | : chemical potential, upper integration limit |
Nint | : amount of Gauss-Legendre integration points |
Definition at line 2786 of file GreenPropagator.h.
string GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::INTinfo |
Definition at line 2830 of file GreenPropagator.h.
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Definition at line 1899 of file GreenPropagator.h.
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Definition at line 1861 of file GreenPropagator.h.
void GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::print_starttext |
Definition at line 2910 of file GreenPropagator.h.
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Definition at line 1013 of file GreenPropagator.h.
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Definition at line 1173 of file GreenPropagator.h.
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Definition at line 1503 of file GreenPropagator.h.
string GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::qinfo |
Definition at line 2857 of file GreenPropagator.h.
void GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::recalc_FTw | ( | double | wmin_new, |
double | wmax_new, | ||
int | Nw_new = 501 |
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Recalculates the t→ω Fourier transform for a different ω-range
wmin_new | : minimal frequency for Fourier transform |
wmax_new | : maximal frequency for Fourier transform |
Nw_new | : amount of frequency points |
Definition at line 2728 of file GreenPropagator.h.
void GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::recalc_FTwCell | ( | double | wmin_new, |
double | wmax_new, | ||
int | Nw_new = 501 , |
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bool | TRANSPOSE = false |
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Definition at line 2758 of file GreenPropagator.h.
void GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::save | ( | bool | IGNORE_TX = false | ) | const |
Saves the real and imaginary parts of the Green's function into plain text files.
Definition at line 2936 of file GreenPropagator.h.
void GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::save_GtqCell |
Definition at line 3232 of file GreenPropagator.h.
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Definition at line 490 of file GreenPropagator.h.
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Set a Hermitian operator to be measured in the time-propagated state for testing purposes.
Measure_input | : vector of operators, length must be Lhetero |
measure_interval_input | : measure after that many timesteps (there is always measurement at t=0) |
measure_name_input | : How to label the operator in the output file |
measure_subfolder_input | : Into which subfolder to put the output file |
Definition at line 424 of file GreenPropagator.h.
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string GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::tinfo |
Definition at line 2869 of file GreenPropagator.h.
string GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::winfo |
Definition at line 2878 of file GreenPropagator.h.
string GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::xinfo |
Definition at line 2840 of file GreenPropagator.h.
string GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::xt_info |
Definition at line 2889 of file GreenPropagator.h.
string GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::xtINTqw_info |
Definition at line 2896 of file GreenPropagator.h.
string GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::xtq_info |
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double GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::mu = std::nan("0") |
Definition at line 484 of file GreenPropagator.h.
ArrayXd GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::ncell |
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bool GreenPropagator< Hamiltonian, Symmetry, MpoScalar, TimeScalar >::USE_QAWO = false |
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