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September 14, 2026 17:29
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The implementations are the following:
#Orthonormal
false
The parser_input file will read the flag and store it. If there is no Orthonormal flag, the code assumes that it is true.
In the file parser_wannier, if the orthonormal flag is false, it will read the overlap matrix from the _tb.dat file. The format is almost identical to a Wannier file, with the real-space overlap matrix printed at the end in the same format as the real-space Hamiltonian. If the orthonormal flag is true, as it is by default, the overlap matrix is assumed to be the identity.
In the file constants_math, a new subroutine called diagoz_gen is implemented, which is similar to the subroutine diagoz but now solves the generalized eigenvalue problem to take into account the overlap matrix.
In the file ome_sp.f90, if the orthonormal flag is false it uses the subroutine diagoz_gen to solve the vme kernel, if the orthonormal flag is true it uses the subroutine diagoz.
Typo in the file exciton_envelopes concerning coordinates. (credits to @mauricioquintela)