Running The Code

This section makes introduction on how the package is supposed to be used. General information, which experienced Linux users might find elementary, is collected in the subsection General remarks on running the program. The input file(s) are described in the subsection Input file. Obtaining and interpretation of results is sketched in the subsection Output files.

Compilation

General remarks on running the program

Input file

Output files

Running on computer clusters

Short FAQ:
Q: I have compiled tddft_iter on my Mac, but I get segmentation fault
A: Maybe you forgot to use -DUSE_OWN_CZDOT option in arch.inc ?

Q: I have siesta output, but when running mbpt I otain an error message
file ./siesta.HSX ? in m_siesta_hsx.F90 at line xx
A: mbpt needs additional output from siesta: Hamiltonian and geometry information in binary form. This needs to be asked in .fdf file. Thus, you could rerun your siesta calculation with following two lines added in .fdf file

COOP.Write    .true.
WriteDenchar   .true.
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