EDIpack Fortran-C interface: Functions

The following is a list of EDIpack functions which are accessible from the C interface

Functions

void read_input(char *instr)

This function reads the input. Interfaces to ed_read_input()

Parameters:: instr – the input file name

void ed_set_Hloc_single_N2(std::complex<double> *Hloc, std::complex<double> *Hloc_anomalous, int64_t *d)

This function sets the local Hamiltonian. Interfaces to ed_aux_funx/ed_set_Hloc(). Rank-2 array variant for single-site DMFT

Parameters:

Hloc – the local Hamiltonian
Hloc_anomalous – the local anomalous Hamiltonian (for SC)
d – array of dimensions of the local Hamiltonian

void ed_set_Hloc_single_N4(std::complex<double> *Hloc, std::complex<double> *Hloc_anomalous, int64_t *d)

This function sets the local Hamiltonian. Interfaces to ed_aux_funx/ed_set_Hloc(). Rank-4 array variant for single-site DMFT.

Parameters:

Hloc – the local Hamiltonian
Hloc_anomalous – the local anomalous Hamiltonian (for SC)
d – array of dimensions of the local Hamiltonian

void ed_set_Hloc_lattice_N2(std::complex<double> *Hloc, std::complex<double> *Hloc_anomalous, int64_t *d, int Nlat)

This function sets the local Hamiltonian. Interfaces to e2i_aux_funx/ed_set_Hloc(). Rank-2 array variant for real-space DMFT.

Parameters:

Hloc – the local Hamiltonian
Hloc_anomalous – the local anomalous Hamiltonian (for SC)
d – array of dimensions of the local Hamiltonian
Nlat – number of inequivalent sites

void ed_set_Hloc_lattice_N3(std::complex<double> *Hloc, std::complex<double> *Hloc_anomalous, int64_t *d, int Nlat)

This function sets the local Hamiltonian. Interfaces to e2i_aux_funx/ed_set_Hloc(). Rank-3 array variant for real-space DMFT.

Parameters:

Hloc – the local Hamiltonian
Hloc_anomalous – the local anomalous Hamiltonian (for SC)
d – array of dimensions of the local Hamiltonian
Nlat – number of inequivalent sites

void ed_set_Hloc_lattice_N5(std::complex<double> *Hloc, std::complex<double> *Hloc_anomalous, int64_t *d, int Nlat)

This function sets the local Hamiltonian. Interfaces to e2i_aux_funx/ed_set_Hloc(). Rank-5 array variant for real-space DMFT.

Parameters:

Hloc – the local Hamiltonian
Hloc_anomalous – the local anomalous Hamiltonian (for SC)
d – array of dimensions of the local Hamiltonian
Nlat – number of inequivalent sites

int get_bath_dimension_direct(void)

This function gets the dimension of the user-accessible bath array. Interfaces to get_bath_dimension().

Returns:: the dimension of the bath array

int get_bath_dimension_symmetries(int Nsym)

This function gets the dimension of the user-accessible bath array. Specific for replica and general baths. Interfaces to get_bath_dimension().

Parameters:: Nsym – the number of components of the replica matrix linear combination
Returns:: the dimension of the bath array

void search_variable(double *var, double *ntmp, int64_t *converged)

This function updates a variable (usually the chemical potential) trying to achieve a desired density set by nread. Interfaces to ed_search_variable().

Parameters:

var – the variable to be adjusted
ntmp – the density value at a given iteration
converged – the DMFT loop convergence status.

void ed_set_A_ph(double *A_new)

This function sets the phonon displacement field. Interfaces to ed_set_A_ph().

Parameters:: A_new – the new displacement field

void ed_set_G_ph(std::complex<double> *G_new)

This function sets the electron-phonon coupling. Interfaces to ed_set_G_ph().

Parameters:: G_new – the new coupling matrix

void init_Hreplica_symmetries_d3(std::complex<double> *Hvec, int64_t *d_hvec, double *lambdavec, int64_t *d_lambdavec)

This function sets the replica bath H. Interfaces to ed_bath_replica/set_hreplica(). Rank-3 array case for single-site DMFT.

Parameters:

Hvec – array of matrices summing up to the replica H
d_hvec – dimensions of the array of matrices
lambdavec – array of coefficients of the array linear combination
d_lambdavec – dimensions of the array of coefficients

void init_Hreplica_symmetries_d5(std::complex<double> *Hvec, int64_t *d_hvec, double *lambdavec, int64_t *d_lambdavec)

This function sets the replica bath H. Interfaces to ed_bath_replica/set_hreplica(). Rank-5 array case for single-site DMFT.

Parameters:

Hvec – array of matrices summing up to the replica H
d_hvec – dimensions of the array of matrices
lambdavec – array of coefficients of the array linear combination
d_lambdavec – dimensions of the array of coefficients

void init_Hgeneral_symmetries_d3(std::complex<double> *Hvec, int64_t *d_hvec, double *lambdavec, int64_t *d_lambdavec)

This function sets the general bath H. Interfaces to ed_bath_replica/set_hgeneral(). Rank-3 array case for single-site DMFT.

Parameters:

Hvec – array of matrices summing up to the general H
d_hvec – dimensions of the array of matrices
lambdavec – array of coefficients of the array linear combination
d_lambdavec – dimensions of the array of coefficients

void init_Hgeneral_symmetries_d5(std::complex<double> *Hvec, int64_t *d_hvec, double *lambdavec, int64_t *d_lambdavec)

This function sets the general bath H. Interfaces to ed_bath_replica/set_hgeneral(). Rank-5 array case for single-site DMFT.

Parameters:

Hvec – array of matrices summing up to the general H
d_hvec – dimensions of the array of matrices
lambdavec – array of coefficients of the array linear combination
d_lambdavec – dimensions of the array of coefficients

void init_Hreplica_symmetries_lattice_d3(std::complex<double> *Hvec, int64_t *d_hvec, double *lambdavec, int64_t *d_lambdavec)

This function sets the replica bath H. Interfaces to e2i_bath_replica/set_hreplica(). Rank-3 array case for real-space DMFT.

Parameters:

Hvec – array of matrices summing up to the replica H
d_hvec – dimensions of the array of matrices
lambdavec – array of coefficients of the array linear combination
d_lambdavec – dimensions of the array of coefficients

void init_Hreplica_symmetries_lattice_d5(std::complex<double> *Hvec, int64_t *d_hvec, double *lambdavec, int64_t *d_lambdavec)

This function sets the replica bath H. Interfaces to e2i_bath_replica/set_hreplica(). Rank-5 array case for real-space DMFT.

Parameters:

Hvec – array of matrices summing up to the replica H
d_hvec – dimensions of the array of matrices
lambdavec – array of coefficients of the array linear combination
d_lambdavec – dimensions of the array of coefficients

void init_Hgeneral_symmetries_lattice_d3(std::complex<double> *Hvec, int64_t *d_hvec, double *lambdavec, int64_t *d_lambdavec)

This function sets the general bath H. Interfaces to e2i_bath_replica/set_hgeneral(). Rank-3 array case for real-space DMFT.

Parameters:

Hvec – array of matrices summing up to the general H
d_hvec – dimensions of the array of matrices
lambdavec – array of coefficients of the array linear combination
d_lambdavec – dimensions of the array of coefficients

void init_Hgeneral_symmetries_lattice_d5(std::complex<double> *Hvec, int64_t *d_hvec, double *lambdavec, int64_t *d_lambdavec)

This function sets the general bath H. Interfaces to e2i_bath_replica/set_hgeneral(). Rank-5 array case for real-space DMFT.

Parameters:

Hvec – array of matrices summing up to the general H
d_hvec – dimensions of the array of matrices
lambdavec – array of coefficients of the array linear combination
d_lambdavec – dimensions of the array of coefficients

void break_symmetry_bath_site(double *bath, int64_t *dim_bath, double field, double sgn, int sav)

This function breaks the bath symmetry. Interfaces to ed_bath_user/break_symmetry_bath(). Single-site DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array
field – symmetry breaking field
sgn – sign of the symmetry breaking field
sav – integer flag to save the output bath. 1 if true, 0 if false.

void break_symmetry_bath_ineq(double *bath, int64_t *dim_bath, double field, double *sgn, int sav)

This function breaks the bath symmetry. Interfaces to e2i_bath_user/break_symmetry_bath(). Real-space DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath and sign array
field – symmetry breaking field
sgn – array of signs of the symmetry breaking field
sav – integer flag to save the output bath. 1 if true, 0 if false.

void spin_symmetrize_bath_site(double *bath, int64_t *dim_bath, int sav)

This function enforces a paramagnetic bath Interfaces to ed_bath_user/spin_symmetrize_bath(). Single-site DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath and sign array
sav – integer flag to save the output bath. 1 if true, 0 if false.

void spin_symmetrize_bath_ineq(double *bath, int64_t *dim_bath, int sav)

This function enforces a paramagnetic bath Interfaces to e2i_bath_user/spin_symmetrize_bath(). Real-space DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array
sav – integer flag to save the output bath. 1 if true, 0 if false.

void orb_symmetrize_bath_site(double *bath, int64_t *dim_bath, int orb1, int orb2, int sav)

This function enforces an orbital-symmetric bath. Interfaces to ed_bath_user/orb_symmetrize_bath(). Single-site DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array
orb1 – first orbital to symmetrize
orb2 – second orbital to symmetrize
sav – integer flag to save the output bath. 1 if true, 0 if false.

void orb_symmetrize_bath_ineq(double *bath, int64_t *dim_bath, int orb1, int orb2, int sav)

This function enforces an orbital-symmetric bath. Interfaces to e2i_bath_user/orb_symmetrize_bath(). Real-space DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array
orb1 – first orbital to symmetrize
orb2 – second orbital to symmetrize
sav – integer flag to save the output bath. 1 if true, 0 if false.

void orb_equality_bath_site(double *bath, int64_t *dim_bath, int indx, int sav)

This function enforces an orbita-symmetric bath. Interfaces to ed_bath_user/orb_symmetrize_bath(). Single-site DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array
indx – index of the orbital to copy
sav – integer flag to save the output bath. 1 if true, 0 if false.

void orb_equality_bath_ineq(double *bath, int64_t *dim_bath, int indx, int sav)

This function enforces an orbita-symmetric bath. Interfaces to e2i_bath_user/orb_symmetrize_bath(). Real-space DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array
indx – index of the orbital to copy
sav – integer flag to save the output bath. 1 if true, 0 if false.

void ph_symmetrize_bath_site(double *bath, int64_t *dim_bath, int sav)

This function enforces a particle-hole symmetric bath. Interfaces to ed_bath_user/ph_symmetrize_bath(). Single-site DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array
sav – integer flag to save the output bath. 1 if true, 0 if false.

void ph_symmetrize_bath_ineq(double *bath, int64_t *dim_bath, int sav)

This function enforces a particle-hole symmetric bath. Interfaces to e2i_bath_user/ph_symmetrize_bath(). Real-space DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array
sav – integer flag to save the output bath. 1 if true, 0 if false.

void save_array_as_bath_site(double *bath, int64_t *dim_bath)

This function saves the bath array in a properly formatted file. Interfaces to ed_bath_user/save_array_as_bath(). Single-site DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array

void save_array_as_bath_ineq(double *bath, int64_t *dim_bath)

This function saves the bath array in a properly formatted file. Interfaces to e2i_bath_user/save_array_as_bath(). Real-space DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array

void chi2_fitgf_single_normal_n3(std::complex<double> *g, int64_t *dim_g, double *bath, int64_t *dim_bath, int ispin, int iorb, int fmpi)

This function fits the Weiss field or hybridization function. Interfaces to ed_bath_fit/ed_chi2_fitgf(). Single-site DMFT variant for ED_MODE = NORMAL/NONSU2 and rank-3 arrays.

Parameters:

g – function to fit
dim_g – dimensions of the function to fit
bath – user-accessible bath array
dim_bath – dimensions of the bath array
ispin – spin index
iorb – orbital index. If 0, the fortran function is called without iorb
fmpi – integer flag to enable mpi. 1 for True, 0 for False

void chi2_fitgf_single_normal_n5(std::complex<double> *g, int64_t *dim_g, double *bath, int64_t *dim_bath, int ispin, int iorb, int fmpi)

This function fits the Weiss field or hybridization function. Interfaces to ed_bath_fit/ed_chi2_fitgf(). Single-site DMFT variant for ED_MODE = NORMAL/NONSU2 and rank-5 arrays.

Parameters:

g – function to fit
dim_g – dimensions of the function to fit
bath – user-accessible bath array
dim_bath – dimensions of the bath array
ispin – spin index
iorb – orbital index. If 0, the fortran function is called without iorb
fmpi – integer flag to enable mpi. 1 for True, 0 for False

void chi2_fitgf_single_superc_n3(std::complex<double> *g, int64_t *dim_g, std::complex<double> *f, int64_t *dim_f, double *bath, int64_t *dim_bath, int ispin, int iorb, int fmpi)

This function fits the Weiss field or hybridization function. Interfaces to ed_bath_fit/ed_chi2_fitgf(). Single-site DMFT variant for ED_MODE = SUPERC and rank-3 arrays.

Parameters:

g – function to fit, normal component
dim_g – dimensions of the function to fit, normal component
f – function to fit, anomalous component
dim_f – dimensions of the function to fit, anomalous component
bath – user-accessible bath array
dim_bath – dimensions of the bath array
ispin – spin index
iorb – orbital index. If 0, the fortran function is called without iorb
fmpi – integer flag to enable mpi. 1 for True, 0 for False

void chi2_fitgf_single_superc_n5(std::complex<double> *g, int64_t *dim_g, std::complex<double> *f, int64_t *dim_f, double *bath, int64_t *dim_bath, int ispin, int iorb, int fmpi)

This function fits the Weiss field or hybridization function. Interfaces to ed_bath_fit/ed_chi2_fitgf(). Single-site DMFT variant for ED_MODE = SUPERC and rank-5 arrays.

Parameters:

g – function to fit, normal component
dim_g – dimensions of the function to fit, normal component
f – function to fit, anomalous component
dim_f – dimensions of the function to fit, anomalous component
bath – user-accessible bath array
dim_bath – dimensions of the bath array
ispin – spin index
iorb – orbital index. If 0, the fortran function is called without iorb
fmpi – integer flag to enable mpi. 1 for True, 0 for False

void chi2_fitgf_lattice_normal_n3(std::complex<double> *g, int64_t *dim_g, double *bath, int64_t *dim_bath, int ispin)

This function fits the Weiss field or hybridization function. Interfaces to e2i_bath_fit/ed_chi2_fitgf(). Real-space DMFT variant for ED_MODE = NORMAL/NONSU2 and rank-3 arrays.

Parameters:

g – function to fit
dim_g – dimensions of the function to fit
bath – user-accessible bath array
dim_bath – dimensions of the bath array
ispin – spin index

void chi2_fitgf_lattice_normal_n4(std::complex<double> *g, int64_t *dim_g, double *bath, int64_t *dim_bath, int ispin)

This function fits the Weiss field or hybridization function. Interfaces to e2i_bath_fit/ed_chi2_fitgf(). Real-space DMFT variant for ED_MODE = NORMAL/NONSU2 and rank-4 arrays.

Parameters:

g – function to fit
dim_g – dimensions of the function to fit
bath – user-accessible bath array
dim_bath – dimensions of the bath array
ispin – spin index

void chi2_fitgf_lattice_normal_n6(std::complex<double> *g, int64_t *dim_g, double *bath, int64_t *dim_bath, int ispin)

This function fits the Weiss field or hybridization function. Interfaces to e2i_bath_fit/ed_chi2_fitgf(). Real-space DMFT variant for ED_MODE = NORMAL/NONSU2 and rank-6 arrays.

Parameters:

g – function to fit
dim_g – dimensions of the function to fit
bath – user-accessible bath array
dim_bath – dimensions of the bath array
ispin – spin index

void chi2_fitgf_lattice_superc_n3(std::complex<double> *g, int64_t *dim_g, std::complex<double> *f, int64_t *dim_f, double *bath, int64_t *dim_bath, int ispin)

This function fits the Weiss field or hybridization function. Interfaces to e2i_bath_fit/ed_chi2_fitgf(). Real-space DMFT variant for ED_MODE = SUPERC and rank-3 arrays.

Parameters:

g – function to fit
dim_g – dimensions of the function to fit
f – function to fit, anomalous component
dim_f – dimensions of the function to fit, anomalous component
bath – user-accessible bath array
dim_bath – dimensions of the bath array
ispin – spin index

void chi2_fitgf_lattice_superc_n4(std::complex<double> *g, int64_t *dim_g, std::complex<double> *f, int64_t *dim_f, double *bath, int64_t *dim_bath, int ispin)

This function fits the Weiss field or hybridization function. Interfaces to e2i_bath_fit/ed_chi2_fitgf(). Real-space DMFT variant for ED_MODE = SUPERC and rank-4 arrays.

Parameters:

g – function to fit
dim_g – dimensions of the function to fit
f – function to fit, anomalous component
dim_f – dimensions of the function to fit, anomalous component
bath – user-accessible bath array
dim_bath – dimensions of the bath array
ispin – spin index

void chi2_fitgf_lattice_superc_n6(std::complex<double> *g, int64_t *dim_g, std::complex<double> *f, int64_t *dim_f, double *bath, int64_t *dim_bath, int ispin)

This function fits the Weiss field or hybridization function. Interfaces to e2i_bath_fit/ed_chi2_fitgf(). Real-space DMFT variant for ED_MODE = SUPERC and rank-6 arrays.

Parameters:

g – function to fit
dim_g – dimensions of the function to fit
f – function to fit, anomalous component
dim_f – dimensions of the function to fit, anomalous component
bath – user-accessible bath array
dim_bath – dimensions of the bath array
ispin – spin index

void ed_get_dens_n1(std::complex<double> *self)

This function obtains the density. Interfaces to ed_io/ed_get_dens(). Single-site DMFT version

Parameters:: self – orbitally-resolved density array

void ed_get_dens_n2(std::complex<double> *self, int Nlat)

This function obtains the density. Interfaces to e2i_io/ed_get_dens(). Real-space DMFT version

Parameters:

self – density array
Nlat – number of inequivalent sites

void ed_get_mag_n2(std::complex<double> *self)

This function obtains the magnetization. Interfaces to ed_io/ed_get_mag(). Single-site DMFT version

Parameters:: self – magnetization array

void ed_get_mag_n3(std::complex<double> *self, int Nlat)

This function obtains the magnetization. Interfaces to e2i_io/ed_get_mag(). Real-space DMFT version

Parameters:

self – magnetization array
Nlat – number of inequivalent sites

void ed_get_docc_n1(std::complex<double> *self)

This function obtains the double-occupation. Interfaces to ed_io/ed_get_docc(). Single-site DMFT version

Parameters:: self – double-occupation array

void ed_get_docc_n2(std::complex<double> *self, int Nlat)

This function obtains the double occupation. Interfaces to e2i_io/ed_get_docc(). Real-space DMFT version

Parameters:

self – double-occupation array
Nlat – number of inequivalent sites

void ed_get_phisc_n2(std::complex<double> *self)

This function obtains the superconductive order parameter modulus. Interfaces to ed_io/ed_get_phi(). Single-site DMFT version

Parameters:: self – superconductive order parameter modulus array

void ed_get_phisc_n3(std::complex<double> *self, int Nlat)

This function obtains the superconductive order parameter modulus. Interfaces to e2i_io/ed_get_phi(). Real-space DMFT version

Parameters:

self – superconductive order parameter modulus array
Nlat – number of inequivalent sites

void ed_get_argsc_n2(std::complex<double> *self)

This function obtains the superconductive order parameter argument. Interfaces to ed_io/ed_get_argphi(). Single-site DMFT version

Parameters:: self – superconductive order parameter argument array

void ed_get_argsc_n3(std::complex<double> *self, int Nlat)

This function obtains the superconductive order parameter argument. Interfaces to e2i_io/ed_get_argphi(). Real-space DMFT version

Parameters:

self – superconductive order parameter argument array
Nlat – number of inequivalent sites

void ed_get_eimp_n1(std::complex<double> *self)

This function obtains the local energy. Interfaces to ed_io/ed_get_eimp(). Single-site DMFT version

Parameters:: self – energy array

void ed_get_eimp_n2(std::complex<double> *self, int Nlat)

This function obtains the local energy. Interfaces to e2i_io/ed_get_eimp(). Real-space DMFT version

Parameters:

self – energy array
Nlat – number of inequivalent sites

void ed_get_phon(std::complex<double> *self)

This function obtains the phononic observables. Interfaces to ed_io/ed_get_phon(). Single-site DMFT version

Parameters:: self – energy array

void ed_get_ephon(std::complex<double> *self)

This function obtains the phononic contributions to the energy. Interfaces to ed_io/ed_get_ephon(). Single-site DMFT version

Parameters:: self – energy array

void get_sigma_site_n3(std::complex<double> *self, int axis, int typ, std::complex<double> *zeta, int dz, int zflag)

This function obtains the self-energy. Interfaces to ed_io/ed_get_sigma() for a rank-3 array. Single-site DMFT variant.

Parameters:

self – the self-energy array
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_sigma_site_n5(std::complex<double> *self, int axis, int typ, std::complex<double> *zeta, int dz, int zflag)

This function obtains the self-energy. Interfaces to ed_io/ed_get_sigma() for a rank-5 array. Single-site DMFT variant.

Parameters:

self – the self-energy array
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_sigma_lattice_n3(std::complex<double> *self, int Nineq, int axis, int typ, std::complex<double> *zeta, int dz, int zflag)

This function obtains the self-energy. Interfaces to e2i_io/ed_get_sigma() for a rank-3 array. Real-space DMFT variant.

Parameters:

self – the self-energy array
Nineq – numer of inequivalent sites
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_sigma_lattice_n4(std::complex<double> *self, int Nineq, int axis, int typ, std::complex<double> *zeta, int dz, int zflag)

This function obtains the self-energy. Interfaces to e2i_io/ed_get_sigma() for a rank-4 array. Real-space DMFT variant.

Parameters:

self – the self-energy array
Nineq – numer of inequivalent sites
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_sigma_lattice_n6(std::complex<double> *self, int Nineq, int axis, int typ, std::complex<double> *zeta, int dz, int zflag)

This function obtains the self-energy. Interfaces to e2i_io/ed_get_sigma() for a rank-6 array. Real-space DMFT variant.

Parameters:

self – the self-energy array
Nineq – numer of inequivalent sites
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_gimp_site_n3(std::complex<double> *gimp, int axis, int typ, std::complex<double> *zeta, int dz, int zflag)

This function obtains the impurity Green's function. Interfaces to ed_io/ed_get_gimp() for a rank-3 array. Single-site DMFT variant.

Parameters:

gimp – the impurity Green's function array
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_gimp_site_n5(std::complex<double> *gimp, int axis, int typ, std::complex<double> *zeta, int dz, int zflag)

This function obtains the impurity Green's function. Interfaces to ed_io/ed_get_gimp() for a rank-5 array. Single-site DMFT variant.

Parameters:

gimp – the impurity Green's function array
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_gimp_lattice_n3(std::complex<double> *gimp, int Nineq, int axis, int typ, std::complex<double> *zeta, int dz, int zflag)

This function obtains the impurity Green's function. Interfaces to e2i_io/ed_get_gimp() for a rank-3 array. Real-space DMFT variant.

Parameters:

gimp – the impurity Green's function array
Nineq – numer of inequivalent sites
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_gimp_lattice_n4(std::complex<double> *gimp, int Nineq, int axis, int typ, std::complex<double> *zeta, int dz, int zflag)

This function obtains the impurity Green's function. Interfaces to e2i_io/ed_get_gimp() for a rank-4 array. Real-space DMFT variant.

Parameters:

gimp – the impurity Green's function array
Nineq – numer of inequivalent sites
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_gimp_lattice_n6(std::complex<double> *gimp, int Nineq, int axis, int typ, std::complex<double> *zeta, int dz, int zflag)

This function obtains the impurity Green's function. Interfaces to e2i_io/ed_get_gimp() for a rank-6 array. Real-space DMFT variant.

Parameters:

gimp – the impurity Green's function array
Nineq – numer of inequivalent sites
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_dimp_site_n1(std::complex<double> *dimp, int axis, std::complex<double> *zeta, int dz, int zflag)

This function obtains the phonon Green's function. Interfaces to ed_io/ed_get_dimp() for a rank-1 array. Single-site DMFT variant.

Parameters:

dimp – the impurity Green's function array
axis – integer flag for axis: 1 = r, otherwise m
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_dimp_lattice_n2(std::complex<double> *dimp, int Nineq, int axis, std::complex<double> *zeta, int dz, int zflag)

This function obtains the phonon Green's function. Interfaces to e2i_io/ed_get_dimp() for a rank-2 array. Real-space DMFT variant.

Parameters:

dimp – the impurity Green's function array
Nineq – numer of inequivalent sites
axis – integer flag for axis: 1 = r, otherwise m
zeta – frequency array
dz – dimension of the frequency array
zflag – flag to set (1) or not (0) calculation with internal frequency array

void get_g0and_n3(std::complex<double> *warray, int64_t *dim_warray, double *bath, int dim_bath, std::complex<double> *G0and, int64_t *dim_g0and, char *axis, char *typ)

This function obtains the Weiss field. Interfaces to ed_io/ed_get_g0and() for a rank-3 array. Single-site DMFT variant.

Parameters:

warray – Array of frequencies
dim_warray – Dimension of the array of frequencies
bath – User-accessible bath array
dim_bath – Dimension of the bath array
G0and – the Weiss field array
dim_g0and – the dimensions of the Weiss field array
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n

void get_g0and_n5(std::complex<double> *warray, int64_t *dim_warray, double *bath, int dim_bath, std::complex<double> *G0and, int64_t *dim_g0and, char *axis = (char*)"m", char *typ = (char*)"n")

This function obtains the Weiss field. Interfaces to ed_io/ed_get_g0and() for a rank-5 array. Single-site DMFT variant.

Parameters:

warray – Array of frequencies
dim_warray – Dimension of the array of frequencies
bath – User-accessible bath array
dim_bath – Dimension of the bath array
G0and – the Weiss field array
dim_g0and – the dimensions of the Weiss field array
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n

void get_delta_n3(std::complex<double> *warray, int64_t *dim_warray, double *bath, int dim_bath, std::complex<double> *Delta, int64_t *dim_delta, char *axis, char *typ)

This function obtains the hybridization function. Interfaces to ed_io/ed_get_delta() for a rank-3 array. Single-site DMFT variant.

Parameters:

warray – Array of frequencies
dim_warray – Dimension of the array of frequencies
bath – User-accessible bath array
dim_bath – Dimension of the bath array
Delta – the Weiss field array
dim_delta – the dimensions of the Weiss field array
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n

void get_delta_n5(std::complex<double> *warray, int64_t *dim_warray, double *bath, int dim_bath, std::complex<double> *Delta, int64_t *dim_delta, char *axis, char *typ)

This function obtains the hybridization function. Interfaces to ed_io/ed_get_delta() for a rank-5 array. Single-site DMFT variant.

Parameters:

warray – Array of frequencies
dim_warray – Dimension of the array of frequencies
bath – User-accessible bath array
dim_bath – Dimension of the bath array
Delta – the Weiss field array
dim_delta – the dimensions of the Weiss field array
axis – integer flag for axis: 1 = r, otherwise m
typ – integer flag for type: 1 = a, otherwise n

void ed_get_spinchi(std::complex<double> *self, std::complex<double> *zeta, int dim_zeta, int zetaflag, char *axis, int Nsites, int latticeflag)

This function obtains the spin susceptibility. Interfaces to ed_io/ed_spinchi() or e2i_io/ed_spinchi().

Parameters:

self – susceptibility array
zeta – frequency array
dim_zeta – dimension of the frequency array
zetaflag – flag to set (1) or not (0) calculation with internal frequency/time array
axis – flag for axis
Nsites – number of inequivalent sites (1 for single-impurity)
latticeflag – flag to set (1) or not (0) calculation with real-space DMFT

void ed_get_denschi(std::complex<double> *self, std::complex<double> *zeta, int dim_zeta, int zetaflag, char *axis, int Nsites, int latticeflag)

This function obtains the charge susceptibility. Interfaces to ed_io/ed_denschi() or e2i_io/ed_denschi().

Parameters:

self – susceptibility array
zeta – frequency array
dim_zeta – dimension of the frequency array
zetaflag – flag to set (1) or not (0) calculation with internal frequency/time array
axis – flag for axis
Nsites – number of inequivalent sites (1 for single-impurity)
latticeflag – flag to set (1) or not (0) calculation with real-space DMFT

void ed_get_pairchi(std::complex<double> *self, std::complex<double> *zeta, int dim_zeta, int zetaflag, char *axis, int Nsites, int latticeflag)

This function obtains the pairing susceptibility. Interfaces to ed_io/ed_pairchi() or e2i_io/ed_pairchi().

Parameters:

self – susceptibility array
zeta – frequency array
dim_zeta – dimension of the frequency array
zetaflag – flag to set (1) or not (0) calculation with internal frequency/time array
axis – flag for axis
Nsites – number of inequivalent sites (1 for single-impurity)
latticeflag – flag to set (1) or not (0) calculation with real-space DMFT

void ed_get_exctchi(std::complex<double> *self, std::complex<double> *zeta, int dim_zeta, int zetaflag, char *axis, int Nsites, int latticeflag)

This function obtains the excitonic susceptibility. Interfaces to ed_io/ed_exctchi() or e2i_io/ed_exctchi().

Parameters:

self – susceptibility array
zeta – frequency array
dim_zeta – dimension of the frequency array
zetaflag – flag to set (1) or not (0) calculation with internal frequency/time array
axis – flag for axis
Nsites – number of inequivalent sites (1 for single-impurity)
latticeflag – flag to set (1) or not (0) calculation with real-space DMFT

void ed_get_impurity_rdm(std::complex<double> *rdm, int doprint)

This function obtains the impurity reduced density matrix. Interfaces to ed_io/ed_get_impurity_rdm().

Parameters:

rdm – impurity reduced density matrix
doprint – flag to print to file (1) or not (0) the RDM

void ed_get_denmat_n2(std::complex<double> *denmat, int64_t *dimdenmat, int doprint)

This function obtains the 1-body density matrix. Interfaces to ed_io/ed_get_denmat(). Rank-2 version.

Parameters:

denmat – 1-body density matrix
dimdenmat – dimensions of the 1-body density matrix
doprint – flag to print to file (1) or not (0) the density matrix

void ed_get_denmat_n4(std::complex<double> *denmat, int64_t *dimdenmat, int doprint)

This function obtains the 1-body density matrix. Interfaces to ed_io/ed_get_denmat(). Rank-4 version.

Parameters:

denmat – 1-body density matrix
dimdenmat – dimensions of the 1-body density matrix
doprint – flag to print to file (1) or not (0) the density matrix

void init_solver_site(double *bath, int64_t *dim_bath)

This function initializes the solver. Interfaces to ed_main/ed_init_solver(). Single-site DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array

void init_solver_site_nobath(): This function initializes the solver for an isolated impurity. Interfaces to ed_main/ed_init_solver(). Single-site DMFT variant.

void init_solver_ineq(double *bath, int64_t *dim_bath)

This function initializes the solver. Interfaces to ed_main/ed_init_solver(). Real-space DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array

void init_solver_ineq_nobath(int Nlat)

This function initializes the solver for an isolated impurity. Interfaces to ed_main/ed_init_solver(). Real-space DMFT variant.

Parameters:: Nlat – number of inequivalent sites

void solve_site(double *bath, int64_t *dim_bath, int flag_gf, int flag_mpi)

Solves the impurity problem. Interfaces to ed_main/solve(). Single-site DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array
flag_gf – Green's function calculation flag (1=True, 0=False)
flag_mpi – mpi setting flag (1=True, 0=False)

void solve_site_nobath(int flag_gf, int flag_mpi)

This function solves the impurity problem for the case of an isolated impurity. Interfaces to ed_main/solve(). Single-site DMFT variant.

Parameters:

flag_gf – Green's function calculation flag (1=True, 0=False)
flag_mpi – mpi setting flag (1=True, 0=False)

void solve_ineq(double *bath, int64_t *dim_bath, int flag_gf, int mpi_lanc)

This function solves the impurity problem. Interfaces to e2i_main/solve(). Real-space DMFT variant.

Parameters:

bath – user-accessible bath array
dim_bath – dimensions of the bath array
flag_gf – Green's function calculation flag (1=True, 0=False)
mpi_lanc – parallelization setting flag (1=True, 0=False)

void solve_ineq_nobath(int Nlat, int flag_gf, int mpi_lanc)

This function solves the impurity problem for the case of an isolated impuirty. Interfaces to e2i_main/solve(). Real-space DMFT variant.

Parameters:

Nlat – number of inequivalent sites
flag_gf – Green's function calculation flag (1=True, 0=False)
mpi_lanc – parallelization setting flag (1=True, 0=False)

void finalize_solver(int Nineq)

This function finalizes the solver. Interfaces to ed_main/finalize_solver() and e2i_main/finalize_solver().

Parameters:: Nineq – number of inequivalent sites. Set to 0 for single-site DMFT.

void reset_umatrix(): This function resets the interaction coefficients and user-provided terms Interfaces to ed_parse_umatrix/reset_umatrix().

void add_twobody_operator(int o1, int s1, int o2, int s2, int o3, int s3, int o4, int s4, double U)

This function sets the a two-body interaction term Interfaces to ed_parse_umatrix/add_twobody_operator().

Parameters:

o1 – orbital index of first creation operator
s1 – spin index of first creation operator
o2 – orbital index of second creation operator
s2 – spin index of second creation operator
o3 – orbital index of first annihilation operator
s3 – spin index of first annihilation operator
o4 – orbital index of second annihilation operator
s4 – spin index of second annihilation operator
U – interaction coefficient