Feature Request: Add support for 'tpiba_b' K_POINTS type in PW input parser

[Foia-Oleksandr]

Description:

Currently, qe-tools handles standard K-point types, but it lacks support for the tpiba_b (and potentially crystal_b) types used for band structure calculations in Quantum ESPRESSO. In these modes, the K-points section defines high-symmetry points and the number of points along the segments connecting them.

Example PW Input (tpiba_b):

&CONTROL
    calculation = "bands"
    max_seconds =  8.64000e+04
    pseudo_dir  = "./.pseudopot"
    tprnfor     = .TRUE.
    tstress     = .TRUE.
/

&SYSTEM
    a           =  3.11349e+00
    c           =  4.98303e+00
    degauss     =  1.00000e-02
    ecutrho     =  6.40000e+02
    ecutwfc     =  1.60000e+02
    ibrav       = 4
    nat         = 4
    nbnd        = 16
    ntyp        = 2
    occupations = "smearing"
    smearing    = "gaussian"
/

&ELECTRONS
    conv_thr         =  1.00000e-07
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

&BANDS
    lsym           = .FALSE.
    spin_component = 1
/

K_POINTS {tpiba_b}
12
gG     20
M      20
K      20
gG     20
A      20
L      20
H      20
A      0
L      20
M      0
K      20
H      0

ATOMIC_SPECIES
Al     26.98154  Al.pbesol-n-kjpaw_psl.1.0.0.UPF
N      14.00674  N.oncvpsp.upf

ATOMIC_POSITIONS {angstrom}
Al      1.556746   0.898788   2.486606
Al      0.000000   1.797575   4.978118
N       1.556746   0.898788   4.389966
N       0.000000   1.797575   1.898455

[mbercx]

Thanks for raising @Foia-Oleksandr! The input parsers here are old, and I haven't touched or used them myself. In my redesign effort, I've mainly focused on the output parsing so far, which I believed was the highest priority.

Regarding input parsing, I still have to take stock of what is there, and how to proceed, then integrate with the rest of the design. I have some loose notes here:

https://qe-tools.readthedocs.io/en/latest/design/inputs_desired_usage/

And also a little flowchart of how a PwOutput and PwInput would be integrated in a single PwCalc object (potentially) here:

https://qe-tools.readthedocs.io/en/latest/design/quicknotes/

For sure we should look at the following package:

https://github.com/elinscott/pydantic-espresso

From my colleague @elinscott. He's alright for a kiwi. ^^ There may already be support for tpiba_b, and I have his blessing to integrate his efforts on the input side of things here in qe-tools.

So before we start reinventing the wheel here, have a look at his package and see if the functionality is already there. He might also swing by and tell us.

[elinscott]

For sure we should look at the following package:

https://github.com/elinscott/pydantic-espresso

From my colleague @elinscott. He's alright for a kiwi. ^^ There may already be support for tpiba_b, and I have his blessing to integrate his efforts on the input side of things here in qe-tools.

You flatter me, @mbercx .

Unfortunately I didn't get around to tpiba_b — see https://github.com/elinscott/pydantic-espresso/blob/main/src/pydantic_espresso/card/pw/k_points.py