diff --git a/PP/src/make.depend b/PP/src/make.depend index 64a1db7e3..49470c49d 100644 --- a/PP/src/make.depend +++ b/PP/src/make.depend @@ -558,7 +558,6 @@ punch_plot.o : ../../PW/src/pwcom.o punch_plot.o : ../../PW/src/scf_mod.o punch_plot.o : paw_postproc.o pw2bgw.o : ../../FFTXlib/fft_interfaces.o -pw2bgw.o : ../../Modules/becmod.o pw2bgw.o : ../../Modules/cell_base.o pw2bgw.o : ../../Modules/constants.o pw2bgw.o : ../../Modules/control_flags.o diff --git a/PP/src/pw2bgw.f90 b/PP/src/pw2bgw.f90 index eca9f5320..b4a087aa7 100644 --- a/PP/src/pw2bgw.f90 +++ b/PP/src/pw2bgw.f90 @@ -432,6 +432,12 @@ PROGRAM pw2bgw call errore ( 'pw2bgw', 'pw2bgw current do not support metaGGA in spinor calculations.', 10 ) endif + ! MW: open access to prefix.hub* (ready to write) + CALL openfil() + ! MW: hinit0() contains gk_sort(); open access to ./prefix.wfc* files for reading + ! set nwordwfc = nbnd * npwx * npol here + CALL hinit0() + !IF (dft_is_meta()) then !FZ: for metaGGA change062320 IF (xclib_dft_is('meta')) then !FZ: for qe6.7 CALL rho_g2r ( dfftp, rho%kin_g, rho%kin_r ) !FZ: for metaGGA @@ -4967,8 +4973,9 @@ SUBROUTINE write_vhub_g (output_file_name, diag_nmin, diag_nmax, offdiag_nmin, o ENDIF ENDIF - CALL ZGEMM( 'C', 'N', nbnd, nbnd, kdim, ( 1.D0, 0.D0 ), & - evc, kdmx, hpsi, kdmx, ( 0.D0, 0.D0 ), hc, nbnd ) + ! MW: Use MATMUL instead of ZGEMM + ! CALL ZGEMM( 'C', 'N', nbnd, nbnd, kdim, ( 1.D0, 0.D0 ), evc, kdmx, hpsi, kdmx, ( 0.D0, 0.D0 ), hc, nbnd ) + hc = MATMUL(CONJG(TRANSPOSE(evc)), hpsi) CALL mp_sum( hc , intra_bgrp_comm )