Hi, I want to use psml pseudopotential and PEXSI solver. As far as I understand, the psml-support has a new interface to PEXSI through ELSI. Most of the compilation are done, except for the density of states part, where the error is:
Name in only-list does not exist or is not accessible. [F_PPEXSI_INERTIA_COUNT_REAL_SYMMETRIC_MATRI] use f_ppexsi_interface, only: f_ppexsi_inertia_count_real_symmetric_matrix and Name in only-list does not exist or is not accessible. [F_PPEXSI_LOAD_REAL_SYMMETRIC_HS_MATRIX] use f_ppexsi_interface, only: f_ppexsi_load_real_symmetric_hs_matrix I checked that the f_interface.f90 file (of PEXSI library) is indeed missing the two subroutines. In addition, I noticed that the manual says: “Newer versions of SIESTA (in the Gitlab development site) can use the current PEXSI library through the ELSI library interface, which offers some more options, although not currently the density-of-states calculation.” Therefore, I think maybe the source code needs to be modified to make it work. Does anyone know how to make PEXSI work in the psml-support branch? I don’t need the density of states. Chong Wang
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
