Fails to compile with QE 7.3.1

Crivella commented 6 months ago

It seems that due to the renaming of the tab variable to tab_beta in uspp_data and successive deletion the compilation of gipaw in qe 7.3.1 fails with the following error

~/Codes/QE/7.3.1-cmake/external/qe-gipaw/src/gipaw_setup.f90:524:36:

  524 |   USE uspp_data,     ONLY : nqx, dq, tab
      |                                    1
Error: Symbol ‘tab’ referenced at (1) not found in module ‘uspp_data’
~/Codes/QE/7.3.1-cmake/external/qe-gipaw/src/gipaw_setup.f90:546:21:

  546 |            d1 = (tab(2,nb,nt) - tab(1,nb,nt)) / dq
      |                     1
Error: Expected a right parenthesis in expression at (1)
~/Codes/QE/7.3.1-cmake/external/qe-gipaw/src/gipaw_setup.f90:547:34:

  547 |            call spline(xdata, tab(:,nb,nt), 0.d0, d1, tab_d2y(:,nb,nt))
      |                                  1
Error: Syntax error in argument list at (1)
~/Codes/QE/7.3.1-cmake/external/qe-gipaw/src/gipaw_setup.f90:536:28:

  536 |   allocate(tab_d2y, mold=tab)
      |                            1
Error: Symbol ‘tab’ at (1) has no IMPLICIT type

dceresoli commented 6 months ago

thank you for pointing out, I'm working on it

dceresoli commented 4 months ago

Fixed!

Crivella commented 4 months ago

Thanks! Just tested compilation+the benzene-USPP example.

Had to remove the spline_ps from the scf input but this is a minor thing

PelikanAA commented 3 months ago

Hi,

I'm having a big issue with this; with QE 7.2 Regarding the spline_ps being removed from the scf input; removal of spline_ps will allow the pw.x scf convergence to occur, but then attempting to run gipaw.x fails with/or without spline_ps in the nmr.in tests.

dceresoli commented 3 months ago

Hi. I don't understand your issues. Are those issues related to qe-7.2? or to qe-7.3.1? can you send me your input/output files? and describe what are you doing in detail. D.

dceresoli / qe-gipaw

Fails to compile with QE 7.3.1 #19