libtetrabz

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• python
• libtetrabz

Major update of libetetrabz including lerge changes in the interface.

For more details, please see the change log and manuals.

Installation

• Support semi-automatical install with Autotools

Interface

• Integrate serial and MPI version. The communicater argument "comm" becomes an optional argument.
• Improve interoperability with C by using BIND of fortran 2003/2008.

Modify the name of subroutines

• libtetrabz_doubledelta -> libtetrabz_dbldelta
• libtetrabz_occstep -> libtetrabz_dblstep

Add and integrate subroutines

• Add a routine "libtetrabz_intdos" which compute integrated DOS.
• Remove "libtetrabz_polimg" which compute the polarization function at imaginary frequencies, and add rouitne "libtetrabz_polcmlx" which compute the polarization function at complexfrequencies. The new routine has all functions of old routine.

Bug fix

• libtetrabz_polimg was not able to compute the polarization function at negative imaginary frequencies. This function is joined into libtetrabz_polcmplx.