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metaGGA hybrid functional support for BGW, including spinor

This commit is contained in:
FangzhouZhao 2021-04-24 01:50:19 -05:00
parent ad3199f1f2
commit 4a6826601a
2 changed files with 9 additions and 3 deletions
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1
PP/src/make.depend
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@ -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

11
PP/src/pw2bgw.f90
View File

@ -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 )