Bug in denchar
Summary: Bug in denchar while reading the READ_BASIS_ASCII. A previous call to chemical types is requested. More specifically
In denchar.f, add the following lines:
...
use chemical, only: read_chemical_types
...
C Read the information about the basis set -----------------------------
call read_chemical_types( ) % New line
CALL READ_BASIS_ASCII(ns_dummy)
Code version:
$ siesta --version
Siesta Version : 5.0.0-beta1-22-gdfc3d2256-dirty
Architecture : ----
Compiler version: GNU-12.3.0
Compiler flags : -fallow-argument-mismatch;-O3 -march=native
PP flags : ----
Libraries : ----
Parallelisations: MPI
GEMM3M support
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
Lua support
Steps to reproduce:
Run the example provided w90-on-the-fly.fdf
provided in Tests/17.Wannier90
In the fdf file, add
Wannier.Compute.Coeffs .true.
Denchar.PlotWannierFunctions .true.
and comment
#Denchar.PlotWaveFunctions .true.
Then,
$ siesta < w90-on-the-fly.fdf
$ mv w90-on-the-fly.manifold.third.WANNX w90-on-the-fly.WANNX
$ denchar w90-on-the-fly.fdf
In the pristine version of denchar
, I get:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x10d64a1b8
#1 0x10d6497e9
#2 0x7ff80b4fddfc
zsh: segmentation fault w90-on-the-fly.fdf
After the inclusion of the lines described before, I am getting the proper answer.
Expected behavior
Relevant logs and/or screenshots
Possible fixes
Edited by Nick R. Papior