ergo
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Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonalization. More...
#include "realtype.h"
Go to the source code of this file.
Functions | |
int | get_F_orbs (int n, const ergo_real *F, const ergo_real *ovl, ergo_real *cmo, ergo_real *eigv) |
get_f_orbs: use diagonalization to find the molecular orbitals corresponding to given Fock matrix f. More... | |
int | get_dens_from_fock_full (int n, int noOfOccupiedOrbs, ergo_real *result_P, const ergo_real *F, const ergo_real *ovl, ergo_real factor, ergo_real electronicTemperature, ergo_real &resultEntropyTerm, ergo_real &resultHomoLumoGap, int store_all_eigenvalues_to_file, ergo_real *const lumoVec=0, ergo_real *const homoVec=0) |
Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonalization.
int get_dens_from_fock_full | ( | int | n, |
int | noOfOccupiedOrbs, | ||
ergo_real * | result_P, | ||
const ergo_real * | F, | ||
const ergo_real * | ovl, | ||
ergo_real | factor, | ||
ergo_real | electronicTemperature, | ||
ergo_real & | resultEntropyTerm, | ||
ergo_real & | resultHomoLumoGap, | ||
int | store_all_eigenvalues_to_file, | ||
ergo_real *const | lumoVec = 0 , |
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ergo_real *const | homoVec = 0 |
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int get_F_orbs | ( | int | n, |
const ergo_real * | F, | ||
const ergo_real * | ovl, | ||
ergo_real * | cmo, | ||
ergo_real * | eigv | ||
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get_f_orbs: use diagonalization to find the molecular orbitals corresponding to given Fock matrix f.
References do_output(), ergo_free(), ergo_malloc(), LOG_AREA_DENSFROMF, LOG_CAT_ERROR, LOG_CAT_INFO, Util::TimeMeter::print(), and mat::sygv().
Referenced by do_CI(), get_dens_from_fock_full(), and main().