nguyen-group / QERaman

A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO
https://doi.org/10.1016/j.cpc.2023.108967
GNU General Public License v3.0
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Compile issue #2

Closed Mohiis closed 1 year ago

Mohiis commented 1 year ago

Hi,

I tried to install the code but following error appeared on Ubuntu with ifort compiler. MacOS and MInt with gcc checked as well but same error happened.

phq_readin2.f90(73): error #6580: Name in only-list does not exist or is not accessible. [HUBBARD_PROJECTORS] USE ldaU, ONLY : lda_plus_u, Hubbard_projectors, lda_plus_u_kind ----------------------------------------^ phq_readin2.f90(790): error #6404: This name does not have a type, and must have an explicit type. [HUBBARD_PROJECTORS] IF (Hubbard_projectors.NE."atomic") CALL errore("phq_readin", & ---------^ compilation aborted for phq_readin2.f90 (code 1) make: *** [../../make.inc:16: phq_readin2.o] Error 1

nguyen-group commented 1 year ago

Hi, this error occurred at line 73 of phq_readin2.f90. This line is the same as QE's original file phq_readin.f90 (https://gitlab.com/QEF/q-e/blob/develop/PHonon/PH/phq_readin.f90). Did you finish installing ph.x in QE by "make pw pp ph" or "make all" before installing QERaman?

Mohiis commented 1 year ago

Hi, Yes, QE is compiled and works well. I also tried to compile a fresh version of QE using "make pw pp ph" or "make all" but the same issue was raised.

nguyen-group commented 1 year ago

I tried with ifort compiler with both QE 7.1 and 7.2. It can pass the phq_readin2.f90 well. Which version of QE are you using? I suggest using the newest ones, QE 7.1 or 7.2. Can you compare the line 73 of the file phq_readin.f90 of your QE and phq_readin2.f90?

Screenshot 2023-09-06 at 6 10 28
Mohiis commented 1 year ago

Hi, I was using QE 7.0. Changing to QE 7.2 solved the problem. Thank you